LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 0 0) to (4.47441 2.5833 122.337) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96589 5.16661 6.32778 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -378.33719 -378.33719 2488.1035 -2529.2105 -2529.2105 12522.732 -378.33719 0 100 -378.91925 -378.91925 215.87205 429.42432 429.43105 -211.23922 -378.91925 0 200 -378.92369 -378.92369 291.77785 345.68472 345.68669 183.96215 -378.92369 0 300 -378.92623 -378.92623 52.799753 126.67954 126.67976 -94.960049 -378.92623 0 400 -378.92887 -378.92887 -75.712482 -120.13374 -120.1337 13.13 -378.92887 0 500 -378.92926 -378.92926 -24.516513 -49.029443 -49.043239 24.523144 -378.92926 0 600 -378.92938 -378.92938 4.3126408 2.7568959 6.5251438 3.6558827 -378.92938 0 700 -378.92939 -378.92939 3.8579716 1.6847793 2.1670911 7.7220445 -378.92939 0 800 -379.49118 -379.49118 2313.0616 1658.7794 1959.5035 3320.902 -379.49118 0 900 -379.61465 -379.61465 1028.7614 1938.1493 1437.465 -289.33012 -379.61465 0 1000 -379.70446 -379.70446 -44.710997 502.77549 286.93201 -923.84049 -379.70446 0 1100 -379.73397 -379.73397 246.42499 229.96616 292.95702 216.35179 -379.73397 0 1200 -379.75603 -379.75603 -9.5620024 -96.912172 115.24016 -47.013996 -379.75603 0 1300 -379.76191 -379.76191 -44.792968 -52.411238 -54.021616 -27.94605 -379.76191 0 1400 -379.76858 -379.76858 15.172847 99.134306 -109.88172 56.265957 -379.76858 0 1500 -379.77506 -379.77506 -23.867298 -41.794171 -35.179836 5.3721135 -379.77506 0 1600 -379.78133 -379.78133 39.005993 63.402039 45.642195 7.9737441 -379.78133 0 1700 -379.78212 -379.78212 46.775108 48.728544 143.91022 -52.31344 -379.78212 0 1800 -379.78332 -379.78332 -3.7659524 -173.33454 47.869346 114.16733 -379.78332 0 1900 -379.78488 -379.78488 8.5348558 12.461107 3.3681168 9.7753436 -379.78488 0 2000 -379.78731 -379.78731 287.60197 544.83327 128.41789 189.55474 -379.78731 0 2100 -379.78744 -379.78744 -2.1358851 -1.2933803 -23.921254 18.806979 -379.78744 0 2200 -379.78749 -379.78749 1.0025665 2.0487764 0.47533423 0.48358896 -379.78749 0 2300 -379.78751 -379.78751 -4.5565358 7.0631279 -11.191634 -9.5411012 -379.78751 0 2400 -379.78757 -379.78757 5.024007 7.9721112 4.8081887 2.2917212 -379.78757 0 2500 -379.78757 -379.78757 -2.5150842 -3.967774 0.22452839 -3.8020071 -379.78757 0 2600 -379.78758 -379.78758 -0.67993641 -0.74575477 1.0909398 -2.3849943 -379.78758 0 2700 -379.78758 -379.78758 -1.2363221 -0.13334716 1.6227558 -5.1983749 -379.78758 0 2800 -379.78758 -379.78758 -0.38298498 1.9521224 -3.4764273 0.37534989 -379.78758 0 2900 -379.78758 -379.78758 2.4656859 2.1540049 3.5729106 1.6701423 -379.78758 0 3000 -379.78758 -379.78758 -0.071653967 -0.029719995 -0.17431632 -0.010925583 -379.78758 0 3100 -379.78758 -379.78758 -0.4376058 -0.85341695 -0.32827863 -0.13112181 -379.78758 0 3200 -379.78758 -379.78758 0.017613021 0.050281383 0.033685476 -0.031127796 -379.78758 0 3300 -379.78758 -379.78758 0.22811096 0.31917638 0.091161936 0.27399456 -379.78758 0 3400 -379.78758 -379.78758 0.0022470517 -0.0055296112 0.016886316 -0.0046155499 -379.78758 0 3500 -379.78758 -379.78758 0.00081056507 0.0026267659 0.0026458188 -0.0028408894 -379.78758 0 3600 -379.78758 -379.78758 -0.00089309442 -0.00047558348 0.00085167793 -0.0030553777 -379.78758 0 3700 -379.78758 -379.78758 3.2452659e-05 3.9603362e-05 4.6276997e-05 1.1477616e-05 -379.78758 0 3800 -379.78758 -379.78758 1.016654e-05 8.9118991e-06 3.2477875e-06 1.8339932e-05 -379.78758 0 3900 -379.78758 -379.78758 -1.6166942e-08 2.69373e-08 -1.1821869e-08 -6.3616257e-08 -379.78758 0 4000 -379.78758 -379.78758 -1.671219e-06 -2.0449066e-06 -2.0667374e-06 -9.0201297e-07 -379.78758 0 4060 -379.78758 -379.78758 -1.1518143e-07 -9.5940559e-08 -3.1774433e-07 6.814059e-08 -379.78758 0 Loop time of 43.8572 on 1 procs for 4060 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 = -378.337187893 -379.787581327 -379.787581327 Force two-norm initial, final = 12.7064 3.11145e-10 Force max component initial, final = 11.0524 2.79538e-10 Final line search alpha, max atom move = 1 2.79538e-10 Iterations, force evaluations = 4060 8118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.033 | 30.033 | 30.033 | 0.0 | 68.48 Neigh | 8.6497 | 8.6497 | 8.6497 | 0.0 | 19.72 Comm | 1.9116 | 1.9116 | 1.9116 | 0.0 | 4.36 Output | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.261 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 2020 Dangerous builds = 1401 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4060 -378.23587 -378.23587 2850.3979 3082.0317 -8036.556 13505.718 -378.23587 0 4100 -379.07665 -379.07665 1647.3728 4099.7041 -465.15483 1307.5692 -379.07665 0 4200 -379.54858 -379.54858 349.94834 675.89348 948.4743 -574.52277 -379.54858 0 4300 -379.70909 -379.70909 -1707.2388 -1291.0472 -1282.0653 -2548.6038 -379.70909 0 4400 -379.76422 -379.76422 137.12475 300.69871 233.13194 -122.45641 -379.76422 0 4500 -379.77138 -379.77138 370.47948 133.82911 492.48758 485.12175 -379.77138 0 4600 -379.77334 -379.77334 -182.71541 -26.028171 -89.08685 -433.03122 -379.77334 0 4700 -379.77516 -379.77516 -41.68052 -17.063774 -19.202974 -88.774812 -379.77516 0 4800 -379.7756 -379.7756 170.41238 164.82953 168.66876 177.73884 -379.7756 0 4900 -379.77614 -379.77614 97.479129 112.134 102.18822 78.115167 -379.77614 0 5000 -379.7766 -379.7766 12.161201 -11.565604 3.0505666 44.998641 -379.7766 0 5100 -379.77672 -379.77672 31.89338 51.226914 49.044678 -4.5914516 -379.77672 0 5200 -379.77691 -379.77691 -13.196908 -18.225537 -0.59070552 -20.774481 -379.77691 0 5300 -379.77694 -379.77694 -4.2191769 10.384965 -10.418814 -12.623682 -379.77694 0 5400 -379.77695 -379.77695 4.5693844 7.2758179 10.492597 -4.0602618 -379.77695 0 5500 -379.77696 -379.77696 1.6546998 2.9862465 1.5420708 0.43578213 -379.77696 0 5600 -379.77697 -379.77697 1.0818961 0.81031204 1.1545492 1.2808271 -379.77697 0 5700 -379.77697 -379.77697 3.3136851 3.2936862 5.1391529 1.5082162 -379.77697 0 5800 -379.77697 -379.77697 -0.074036863 -0.75094539 -0.81330426 1.3421391 -379.77697 0 5900 -379.77697 -379.77697 -0.50439092 0.24475577 -0.44422334 -1.3137052 -379.77697 0 6000 -379.77697 -379.77697 -0.99998612 -0.60145894 -1.1540585 -1.2444409 -379.77697 0 6100 -379.77697 -379.77697 0.59589732 0.523985 0.81926804 0.44443892 -379.77697 0 6200 -379.77697 -379.77697 0.21224911 0.86571882 -0.10644386 -0.12252762 -379.77697 0 6300 -379.77697 -379.77697 0.017584436 0.011334936 -0.086343027 0.1277614 -379.77697 0 6400 -379.77697 -379.77697 -0.013432234 0.0018045982 0.054883704 -0.096985003 -379.77697 0 6500 -379.77697 -379.77697 -0.0014057073 0.0075478331 -0.015320493 0.0035555384 -379.77697 0 6600 -379.77697 -379.77697 0.00019014938 0.0093077925 -0.0092981261 0.00056078169 -379.77697 0 6611 -379.77697 -379.77697 -0.0010467638 3.8078375e-05 -0.00091691673 -0.0022614531 -379.77697 0 Loop time of 27.2562 on 1 procs for 2551 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 = -378.235874696 -379.776969193 -379.776969193 Force two-norm initial, final = 15.2079 4.69903e-06 Force max component initial, final = 11.9161 1.99519e-06 Final line search alpha, max atom move = 1 1.99519e-06 Iterations, force evaluations = 2551 5102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.212 | 19.212 | 19.212 | 0.0 | 70.49 Neigh | 5.1917 | 5.1917 | 5.1917 | 0.0 | 19.05 Comm | 0.95862 | 0.95862 | 0.95862 | 0.0 | 3.52 Output | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.893 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 1193 Dangerous builds = 826 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6611 -379.77697 -379.77697 -0.0010467639 3.8078323e-05 -0.00091691669 -0.0022614532 -379.77697 0 6700 -379.77697 -379.77697 -9.8977432e-08 -1.0037249e-06 7.412109e-07 -3.4418293e-08 -379.77697 0 6787 -379.77697 -379.77697 -5.6072235e-09 3.9053792e-10 -1.5088923e-08 -2.123286e-09 -379.77697 0 Loop time of 1.47151 on 1 procs for 176 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 = -379.776969193 -379.776969193 -379.776969193 Force two-norm initial, final = 4.34582e-06 1.75268e-11 Force max component initial, final = 1.99524e-06 1.33127e-11 Final line search alpha, max atom move = 1 1.33127e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074456 | 0.074456 | 0.074456 | 0.0 | 5.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.03 Other | | 0.1568 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6787 -379.76298 -379.76298 -116.15652 -818.31994 477.90719 -8.0568012 -379.76298 0 6800 -379.76321 -379.76321 -2.0682803 -1.9083429 -2.0184504 -2.2780477 -379.76321 0 6900 -379.76321 -379.76321 1.2135889 0.46198412 1.3600354 1.8187473 -379.76321 0 7000 -379.76321 -379.76321 -0.21185007 0.26921671 -0.54631865 -0.35844826 -379.76321 0 7100 -379.76321 -379.76321 0.22997773 -1.2198605 1.1371138 0.77267981 -379.76321 0 7200 -379.76321 -379.76321 -0.010192844 0.65689343 -0.051587997 -0.63588396 -379.76321 0 7300 -379.76321 -379.76321 0.00082307516 -0.00062653975 -0.0017701302 0.0048658954 -379.76321 0 7400 -379.76321 -379.76321 5.7482191e-06 -4.640209e-05 3.1053913e-05 3.2592834e-05 -379.76321 0 7500 -379.76321 -379.76321 -4.4745609e-07 7.3028578e-06 6.7865365e-06 -1.5431763e-05 -379.76321 0 7522 -379.76321 -379.76321 -2.0249215e-06 -1.0244042e-05 -7.0717442e-06 1.1241022e-05 -379.76321 0 Loop time of 6.2061 on 1 procs for 735 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 = -379.762978096 -379.763214903 -379.763214903 Force two-norm initial, final = 0.836507 1.48847e-08 Force max component initial, final = 0.721989 9.91673e-09 Final line search alpha, max atom move = 1 9.91673e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8869 | 4.8869 | 4.8869 | 0.0 | 78.74 Neigh | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.34 Comm | 0.37799 | 0.37799 | 0.37799 | 0.0 | 6.09 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Modify | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.61 Other | | 0.8814 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 7522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7522 -379.72995 -379.72995 -130.85228 -815.38831 520.53503 -97.703568 -379.72995 0 7600 -379.73039 -379.73039 13.090483 7.3266246 14.202754 17.742071 -379.73039 0 7700 -379.73041 -379.73041 -7.3657247 -12.153467 -5.4667125 -4.4769946 -379.73041 0 7800 -379.73041 -379.73041 1.5049038 -4.4288055 -1.2375797 10.181097 -379.73041 0 7900 -379.73041 -379.73041 0.037308627 0.058780577 0.016037095 0.03710821 -379.73041 0 8000 -379.73041 -379.73041 7.8947301e-06 -7.8293376e-06 9.0464051e-06 2.2467123e-05 -379.73041 0 8100 -379.73041 -379.73041 6.2625215e-08 1.7265585e-07 -7.6141901e-08 9.1361693e-08 -379.73041 0 8180 -379.73041 -379.73041 -2.9285019e-12 2.1359153e-10 -1.5488134e-09 1.3264364e-09 -379.73041 0 Loop time of 5.8805 on 1 procs for 658 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 = -379.729945027 -379.730411952 -379.730411952 Force two-norm initial, final = 0.861036 2.71676e-12 Force max component initial, final = 0.719341 1.36577e-12 Final line search alpha, max atom move = 1 1.36577e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0251 | 5.0251 | 5.0251 | 0.0 | 85.45 Neigh | 0.27248 | 0.27248 | 0.27248 | 0.0 | 4.63 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 2.19 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.02 Other | | 0.4527 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 8180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8180 -379.68557 -379.68557 -16.058048 -762.47651 436.02667 278.27569 -379.68557 0 8200 -379.68613 -379.68613 35.669196 63.808178 -6.5646748 49.764085 -379.68613 0 8300 -379.68619 -379.68619 2.2163069 3.5942481 -3.9689659 7.0236385 -379.68619 0 8400 -379.68619 -379.68619 0.67499669 0.74332195 1.2788041 0.002864004 -379.68619 0 8500 -379.68619 -379.68619 0.35993832 0.11696818 0.23931133 0.72353544 -379.68619 0 8600 -379.68619 -379.68619 -0.013921572 0.20191549 -0.71046448 0.46678427 -379.68619 0 8700 -379.68619 -379.68619 -0.24260373 -0.10414314 -0.36952269 -0.25414535 -379.68619 0 8800 -379.68619 -379.68619 0.031316103 0.018002838 0.07169046 0.0042550127 -379.68619 0 8900 -379.68619 -379.68619 0.0020191375 0.0030948702 -0.0010382764 0.0040008185 -379.68619 0 8978 -379.68619 -379.68619 -8.1504814e-05 -4.1683293e-05 6.0185576e-05 -0.00026301672 -379.68619 0 Loop time of 6.90261 on 1 procs for 798 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 = -379.685572684 -379.686192231 -379.686192231 Force two-norm initial, final = 0.82051 2.42853e-07 Force max component initial, final = 0.672596 2.31983e-07 Final line search alpha, max atom move = 1 2.31983e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9351 | 5.9351 | 5.9351 | 0.0 | 85.98 Neigh | 0.25097 | 0.25097 | 0.25097 | 0.0 | 3.64 Comm | 0.14618 | 0.14618 | 0.14618 | 0.0 | 2.12 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.017984 | 0.017984 | 0.017984 | 0.0 | 0.26 Other | | 0.552 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 8978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8978 -379.63633 -379.63633 -147.89414 -661.53884 277.49628 -59.639866 -379.63633 0 9000 -379.63682 -379.63682 2.0036271 -7.3966746 4.6170519 8.7905039 -379.63682 0 9100 -379.63692 -379.63692 9.3786859 13.005445 23.018027 -7.8874141 -379.63692 0 9200 -379.63693 -379.63693 0.95459695 1.1079682 0.86397114 0.8918515 -379.63693 0 9300 -379.63693 -379.63693 -0.47457393 -0.70244797 -0.96693875 0.24566494 -379.63693 0 9400 -379.63694 -379.63694 -0.0018784558 0.066887562 -0.014710618 -0.057812311 -379.63694 0 9500 -379.63694 -379.63694 -0.091724092 -0.14121065 -0.047860335 -0.086101293 -379.63694 0 9580 -379.63694 -379.63694 0.022266419 0.027453949 0.048040828 -0.0086955186 -379.63694 0 Loop time of 5.57964 on 1 procs for 602 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 = -379.636328927 -379.63693501 -379.63693501 Force two-norm initial, final = 0.644972 5.43396e-05 Force max component initial, final = 0.583551 4.23647e-05 Final line search alpha, max atom move = 1 4.23647e-05 Iterations, force evaluations = 602 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4397 | 4.4397 | 4.4397 | 0.0 | 79.57 Neigh | 0.36377 | 0.36377 | 0.36377 | 0.0 | 6.52 Comm | 0.22267 | 0.22267 | 0.22267 | 0.0 | 3.99 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.03 Other | | 0.5513 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 90 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 : 9580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9580 -379.59012 -379.59012 13.053174 -461.7554 208.14251 292.77241 -379.59012 0 9600 -379.59056 -379.59056 60.171819 56.546654 -40.777419 164.74622 -379.59056 0 9700 -379.59064 -379.59064 -0.45083615 -1.1546922 -2.7146267 2.5168104 -379.59064 0 9800 -379.59065 -379.59065 -3.0856244 -0.1176442 -6.247456 -2.8917729 -379.59065 0 9900 -379.59065 -379.59065 -0.18253296 -0.10064067 -0.24296051 -0.2039977 -379.59065 0 10000 -379.59065 -379.59065 -0.00053508105 0.012649337 -0.0091097402 -0.0051448399 -379.59065 0 10100 -379.59065 -379.59065 -1.5233975e-06 3.9666792e-05 3.5510232e-05 -7.9747216e-05 -379.59065 0 10178 -379.59065 -379.59065 -3.069176e-07 1.4366919e-07 -7.9313966e-07 -2.7128234e-07 -379.59065 0 Loop time of 5.30284 on 1 procs for 598 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.590118648 -379.590646723 -379.590646723 Force two-norm initial, final = 0.52925 7.5328e-10 Force max component initial, final = 0.407304 6.99542e-10 Final line search alpha, max atom move = 1 6.99542e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3109 | 4.3109 | 4.3109 | 0.0 | 81.29 Neigh | 0.23838 | 0.23838 | 0.23838 | 0.0 | 4.50 Comm | 0.26809 | 0.26809 | 0.26809 | 0.0 | 5.06 Output | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.31 Modify | 0.017596 | 0.017596 | 0.017596 | 0.0 | 0.33 Other | | 0.4512 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 10178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10178 -379.55303 -379.55303 -3.8403929 -340.9797 110.03296 219.42555 -379.55303 0 10200 -379.55331 -379.55331 0.27441524 -15.77029 11.864849 4.7286863 -379.55331 0 10300 -379.55334 -379.55334 -0.89098079 2.5361778 -7.1720371 1.9629169 -379.55334 0 10400 -379.55334 -379.55334 -0.25966853 -0.46115603 0.19085047 -0.50870002 -379.55334 0 10500 -379.55334 -379.55334 0.47670039 0.1076081 0.099728901 1.2227642 -379.55334 0 10600 -379.55334 -379.55334 -0.48192116 -0.43597853 -0.32060622 -0.68917874 -379.55334 0 10700 -379.55334 -379.55334 -0.054925309 -0.042100608 0.0013397315 -0.12401505 -379.55334 0 10800 -379.55334 -379.55334 -0.0071435556 -0.0063668576 0.0083571117 -0.023420921 -379.55334 0 10900 -379.55334 -379.55334 0.0083495082 0.0026128033 0.0016708725 0.020764849 -379.55334 0 10989 -379.55334 -379.55334 -1.4537149e-07 -3.438559e-08 4.6972367e-09 -4.0642612e-07 -379.55334 0 Loop time of 7.12529 on 1 procs for 811 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 = -379.553025719 -379.553341219 -379.553341219 Force two-norm initial, final = 0.382444 9.02602e-10 Force max component initial, final = 0.300774 3.58473e-10 Final line search alpha, max atom move = 1 3.58473e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.053 | 6.053 | 6.053 | 0.0 | 84.95 Neigh | 0.28628 | 0.28628 | 0.28628 | 0.0 | 4.02 Comm | 0.16451 | 0.16451 | 0.16451 | 0.0 | 2.31 Output | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.23 Modify | 0.034319 | 0.034319 | 0.034319 | 0.0 | 0.48 Other | | 0.5706 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 10989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10989 -379.52821 -379.52821 -2.2933023 -338.69017 172.52852 159.28175 -379.52821 0 11000 -379.52836 -379.52836 -62.411594 -36.493254 -99.184269 -51.557261 -379.52836 0 11100 -379.52839 -379.52839 -1.752614 -2.9073629 -4.3765394 2.0260603 -379.52839 0 11200 -379.52839 -379.52839 -0.74916116 -1.5734703 -1.2100913 0.53607816 -379.52839 0 11300 -379.52839 -379.52839 -0.1467099 -0.50780448 0.30537675 -0.23770198 -379.52839 0 11400 -379.52839 -379.52839 -0.71148462 -0.039221081 -0.9344694 -1.1607634 -379.52839 0 11500 -379.52839 -379.52839 0.080002372 0.050461678 0.11482119 0.07472425 -379.52839 0 11600 -379.52839 -379.52839 -0.042420365 0.011785956 -0.034519635 -0.10452742 -379.52839 0 11700 -379.52839 -379.52839 0.087120857 0.082948139 0.090327476 0.088086956 -379.52839 0 11800 -379.52839 -379.52839 -0.00056948301 -0.00060538072 -0.00054566819 -0.00055740012 -379.52839 0 11816 -379.52839 -379.52839 -2.4857038e-05 -5.3655557e-05 -4.9105252e-05 2.8189696e-05 -379.52839 0 Loop time of 7.25272 on 1 procs for 827 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 = -379.528214334 -379.528391447 -379.528391447 Force two-norm initial, final = 0.369223 7.32508e-08 Force max component initial, final = 0.298755 4.73365e-08 Final line search alpha, max atom move = 1 4.73365e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8513 | 5.8513 | 5.8513 | 0.0 | 80.68 Neigh | 0.23717 | 0.23717 | 0.23717 | 0.0 | 3.27 Comm | 0.26055 | 0.26055 | 0.26055 | 0.0 | 3.59 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.03 Other | | 0.9015 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 11816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11816 -379.51901 -379.51901 15.931401 -98.633943 66.7132 79.714945 -379.51901 0 11900 -379.51905 -379.51905 -0.71180736 -0.22519189 -0.99037307 -0.91985713 -379.51905 0 12000 -379.51905 -379.51905 0.70249007 0.89123511 -0.4867872 1.7030223 -379.51905 0 12100 -379.51905 -379.51905 0.078124382 0.4116953 -0.13611124 -0.041210914 -379.51905 0 12200 -379.51905 -379.51905 -0.016646538 -0.025484934 -0.037463017 0.013008336 -379.51905 0 12300 -379.51905 -379.51905 1.1595458e-05 -0.0098277254 -0.0025645818 0.012427094 -379.51905 0 12340 -379.51905 -379.51905 -7.6677071e-05 -7.2723061e-05 -0.00038139922 0.00022409107 -379.51905 0 Loop time of 4.4916 on 1 procs for 524 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 = -379.519014452 -379.519050553 -379.519050553 Force two-norm initial, final = 0.12981 4.19524e-07 Force max component initial, final = 0.0870039 3.36422e-07 Final line search alpha, max atom move = 1 3.36422e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5796 | 3.5796 | 3.5796 | 0.0 | 79.70 Neigh | 0.042766 | 0.042766 | 0.042766 | 0.0 | 0.95 Comm | 0.27414 | 0.27414 | 0.27414 | 0.0 | 6.10 Output | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.49 Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.39 Other | | 0.5558 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 12340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12340 -379.52632 -379.52632 -62.659325 -27.859166 -39.878843 -120.23997 -379.52632 0 12400 -379.52635 -379.52635 1.4107028 -7.6510522 -0.82870004 12.711861 -379.52635 0 12500 -379.52635 -379.52635 -0.071837593 -0.8325898 0.0049365099 0.61214051 -379.52635 0 12600 -379.52635 -379.52635 0.0023015173 -0.010362564 -0.0025799679 0.019847084 -379.52635 0 12617 -379.52635 -379.52635 0.0038156723 0.013096468 0.02379626 -0.025445711 -379.52635 0 Loop time of 2.53831 on 1 procs for 277 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 = -379.526320698 -379.526350316 -379.526350316 Force two-norm initial, final = 0.116404 4.91498e-05 Force max component initial, final = 0.106064 2.24455e-05 Final line search alpha, max atom move = 1 2.24455e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9923 | 1.9923 | 1.9923 | 0.0 | 78.49 Neigh | 0.18629 | 0.18629 | 0.18629 | 0.0 | 7.34 Comm | 0.13221 | 0.13221 | 0.13221 | 0.0 | 5.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.02 Other | | 0.2268 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 12617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12617 -379.54867 -379.54867 -42.025836 217.20426 -145.15218 -198.12959 -379.54867 0 12700 -379.54881 -379.54881 4.0928326 8.6491274 8.5531124 -4.923742 -379.54881 0 12800 -379.54881 -379.54881 -0.13411164 0.11967711 0.62484407 -1.1468561 -379.54881 0 12900 -379.54881 -379.54881 0.054245616 0.072357419 0.047532237 0.042847191 -379.54881 0 13000 -379.54881 -379.54881 2.3400341e-06 -1.8758682e-05 3.406088e-05 -8.2820957e-06 -379.54881 0 13100 -379.54881 -379.54881 -1.0305093e-09 -3.5730379e-09 -7.2067931e-09 7.688303e-09 -379.54881 0 13136 -379.54881 -379.54881 8.246829e-09 -1.4505351e-08 1.9804076e-08 1.9441762e-08 -379.54881 0 Loop time of 4.63386 on 1 procs for 519 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 = -379.548668868 -379.548813719 -379.548813719 Force two-norm initial, final = 0.294585 3.22355e-11 Force max component initial, final = 0.191587 1.74689e-11 Final line search alpha, max atom move = 1 1.74689e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7175 | 3.7175 | 3.7175 | 0.0 | 80.22 Neigh | 0.14619 | 0.14619 | 0.14619 | 0.0 | 3.15 Comm | 0.23102 | 0.23102 | 0.23102 | 0.0 | 4.99 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.017512 | 0.017512 | 0.017512 | 0.0 | 0.38 Other | | 0.5214 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 13136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13136 -379.58391 -379.58391 -88.142593 302.30134 -246.98143 -319.74769 -379.58391 0 13200 -379.58428 -379.58428 1.1441499 2.8316087 3.5822041 -2.981363 -379.58428 0 13300 -379.58429 -379.58429 -0.15291251 -0.69294713 -0.39858775 0.63279736 -379.58429 0 13400 -379.58429 -379.58429 -0.36451842 -0.31766095 -0.13905735 -0.63683696 -379.58429 0 13500 -379.58429 -379.58429 -0.00029945211 0.00022607255 -0.0006241062 -0.00050032268 -379.58429 0 13600 -379.58429 -379.58429 -4.8377125e-06 -2.9347054e-06 -5.1746079e-06 -6.4038243e-06 -379.58429 0 13700 -379.58429 -379.58429 -4.0618005e-08 -6.6147254e-09 -3.3694335e-08 -8.1544955e-08 -379.58429 0 13800 -379.58429 -379.58429 -7.4872671e-10 -1.405827e-09 1.2009238e-08 -1.2849591e-08 -379.58429 0 13802 -379.58429 -379.58429 -6.6105834e-09 -1.1565365e-08 -7.186387e-09 -1.0799987e-09 -379.58429 0 Loop time of 6.0052 on 1 procs for 666 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 = -379.583905717 -379.584289058 -379.584289058 Force two-norm initial, final = 0.454564 1.64609e-11 Force max component initial, final = 0.282027 1.01987e-11 Final line search alpha, max atom move = 1 1.01987e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9502 | 4.9502 | 4.9502 | 0.0 | 82.43 Neigh | 0.2833 | 0.2833 | 0.2833 | 0.0 | 4.72 Comm | 0.225 | 0.225 | 0.225 | 0.0 | 3.75 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.03 Other | | 0.5448 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 13802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13802 -379.62961 -379.62961 -106.86234 426.10149 -343.21133 -403.47718 -379.62961 0 13900 -379.63024 -379.63024 -2.637535 -2.7349202 -11.443138 6.2654529 -379.63024 0 14000 -379.63024 -379.63024 -0.18166272 -2.3591244 1.464154 0.34998222 -379.63024 0 14100 -379.63024 -379.63024 -0.0020594205 -0.22679756 0.51659891 -0.29597961 -379.63024 0 14200 -379.63024 -379.63024 -0.0070342843 -0.013770313 -0.012051301 0.0047187613 -379.63024 0 14300 -379.63024 -379.63024 1.1311427e-07 1.1740467e-07 9.8070305e-08 1.2386783e-07 -379.63024 0 14400 -379.63024 -379.63024 1.8282689e-08 2.6239527e-08 2.491111e-08 3.6974308e-09 -379.63024 0 14419 -379.63024 -379.63024 -9.8874332e-09 -8.3924458e-09 -8.4190756e-09 -1.2850778e-08 -379.63024 0 Loop time of 5.59198 on 1 procs for 617 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 = -379.629607225 -379.630242007 -379.630242007 Force two-norm initial, final = 0.611022 2.07818e-11 Force max component initial, final = 0.375808 1.13347e-11 Final line search alpha, max atom move = 1 1.13347e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6794 | 4.6794 | 4.6794 | 0.0 | 83.68 Neigh | 0.36986 | 0.36986 | 0.36986 | 0.0 | 6.61 Comm | 0.20034 | 0.20034 | 0.20034 | 0.0 | 3.58 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.02 Other | | 0.3407 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 14419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14419 -379.67983 -379.67983 -89.632835 595.95715 -430.99388 -433.86178 -379.67983 0 14500 -379.68061 -379.68061 6.54482 -3.8750868 -14.010747 37.520293 -379.68061 0 14600 -379.68063 -379.68063 -0.36126698 -0.21489699 0.028166713 -0.89707066 -379.68063 0 14700 -379.68063 -379.68063 -0.012828913 0.0037617156 -0.0062815447 -0.035966911 -379.68063 0 14800 -379.68063 -379.68063 -8.2312367e-05 0.0018451889 0.0038844439 -0.0059765698 -379.68063 0 14857 -379.68063 -379.68063 2.1564334e-05 -1.3402248e-06 2.1459702e-05 4.4573524e-05 -379.68063 0 Loop time of 4.09494 on 1 procs for 438 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 = -379.679830343 -379.680628926 -379.680628926 Force two-norm initial, final = 0.763876 4.49394e-08 Force max component initial, final = 0.525571 3.93128e-08 Final line search alpha, max atom move = 1 3.93128e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.294 | 3.294 | 3.294 | 0.0 | 80.44 Neigh | 0.30807 | 0.30807 | 0.30807 | 0.0 | 7.52 Comm | 0.1958 | 0.1958 | 0.1958 | 0.0 | 4.78 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.033574 | 0.033574 | 0.033574 | 0.0 | 0.82 Other | | 0.2632 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 14857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14857 -379.72718 -379.72718 -81.929858 673.29172 -506.6065 -412.4748 -379.72718 0 14900 -379.72793 -379.72793 25.367764 47.429053 22.794414 5.8798258 -379.72793 0 15000 -379.72797 -379.72797 -3.4596651 -1.5408213 -4.7019485 -4.1362255 -379.72797 0 15100 -379.72797 -379.72797 0.11628418 0.044141561 -0.012851983 0.31756297 -379.72797 0 15200 -379.72797 -379.72797 0.0095782903 0.011947627 0.024208494 -0.0074212497 -379.72797 0 15300 -379.72797 -379.72797 2.4716211e-05 -0.00030138682 0.00032268006 5.2855394e-05 -379.72797 0 15400 -379.72797 -379.72797 4.5132984e-07 4.021655e-07 3.7223384e-07 5.7959019e-07 -379.72797 0 Loop time of 5.01696 on 1 procs for 543 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 = -379.727175943 -379.727971591 -379.727971591 Force two-norm initial, final = 0.83645 7.6065e-10 Force max component initial, final = 0.59373 5.11149e-10 Final line search alpha, max atom move = 1 5.11149e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9368 | 3.9368 | 3.9368 | 0.0 | 78.47 Neigh | 0.2958 | 0.2958 | 0.2958 | 0.0 | 5.90 Comm | 0.21958 | 0.21958 | 0.21958 | 0.0 | 4.38 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.02 Other | | 0.5634 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15400 -379.76536 -379.76536 -160.61591 571.58612 -611.28415 -442.1497 -379.76536 0 15500 -379.76609 -379.76609 -4.5185689 -2.7803301 -3.7586257 -7.0167509 -379.76609 0 15600 -379.76611 -379.76611 0.70798013 -0.41173788 2.8225341 -0.28685585 -379.76611 0 15700 -379.76611 -379.76611 1.460424 3.1034256 0.89762752 0.3802189 -379.76611 0 15800 -379.76611 -379.76611 -0.064325313 -0.045670427 0.10217972 -0.24948524 -379.76611 0 15900 -379.76611 -379.76611 -8.0421094e-06 -0.00062081991 -0.0017693516 0.0023660452 -379.76611 0 15994 -379.76611 -379.76611 0.0016694873 0.0012370929 0.0010905822 0.0026807869 -379.76611 0 Loop time of 5.51267 on 1 procs for 594 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 = -379.765359065 -379.76610984 -379.76610984 Force two-norm initial, final = 0.841542 2.78899e-06 Force max component initial, final = 0.539016 2.36394e-06 Final line search alpha, max atom move = 1 2.36394e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3427 | 4.3427 | 4.3427 | 0.0 | 78.78 Neigh | 0.47997 | 0.47997 | 0.47997 | 0.0 | 8.71 Comm | 0.16879 | 0.16879 | 0.16879 | 0.0 | 3.06 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.02 Other | | 0.5197 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 15994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15994 -379.78701 -379.78701 -37.964596 715.85272 -568.68421 -261.0623 -379.78701 0 16000 -379.78733 -379.78733 24.725974 23.555566 22.165738 28.456617 -379.78733 0 16100 -379.78743 -379.78743 -3.3285972 -2.1226889 -8.8905942 1.0274916 -379.78743 0 16200 -379.78744 -379.78744 -0.44937259 -0.578814 -1.4682135 0.6989097 -379.78744 0 16300 -379.78744 -379.78744 -0.45812204 -0.69940774 -0.34653665 -0.32842173 -379.78744 0 16400 -379.78744 -379.78744 0.003352672 -0.042598116 -0.0094385014 0.062094633 -379.78744 0 16500 -379.78744 -379.78744 0.00018816441 0.00012761804 0.00058135176 -0.00014447659 -379.78744 0 16564 -379.78744 -379.78744 7.2614821e-07 -7.8098804e-06 -1.1749767e-07 1.0105823e-05 -379.78744 0 Loop time of 5.1036 on 1 procs for 570 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 = -379.787005999 -379.787440503 -379.787440503 Force two-norm initial, final = 0.840377 1.18334e-08 Force max component initial, final = 0.631146 8.91068e-09 Final line search alpha, max atom move = 1 8.91068e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9991 | 3.9991 | 3.9991 | 0.0 | 78.36 Neigh | 0.2972 | 0.2972 | 0.2972 | 0.0 | 5.82 Comm | 0.20638 | 0.20638 | 0.20638 | 0.0 | 4.04 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.02 Other | | 0.5995 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 16564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16564 -379.78071 -379.78071 -35.178453 513.28942 -661.79863 42.973858 -379.78071 0 16600 -379.7809 -379.7809 2.4340087 -3.1088106 8.7794133 1.6314234 -379.7809 0 16700 -379.7809 -379.7809 3.197777 3.362915 2.8544206 3.3759953 -379.7809 0 16800 -379.7809 -379.7809 -0.01456102 -0.021124799 -0.036566013 0.014007753 -379.7809 0 16900 -379.7809 -379.7809 -0.042682094 -0.026448154 -0.045101365 -0.056496762 -379.7809 0 17000 -379.7809 -379.7809 -5.9210286e-06 -5.7737988e-06 -5.105994e-06 -6.8832931e-06 -379.7809 0 17094 -379.7809 -379.7809 -2.4718577e-09 -9.0872659e-09 7.0685897e-11 1.6010068e-09 -379.7809 0 Loop time of 4.52573 on 1 procs for 530 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 = -379.780708266 -379.780904897 -379.780904897 Force two-norm initial, final = 0.739716 1.43557e-11 Force max component initial, final = 0.583471 8.00904e-12 Final line search alpha, max atom move = 1 8.00904e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8464 | 3.8464 | 3.8464 | 0.0 | 84.99 Neigh | 0.059589 | 0.059589 | 0.059589 | 0.0 | 1.32 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 2.78 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.4926 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 17094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17094 -379.74118 -379.74118 117.36222 521.75148 -614.65763 444.99279 -379.74118 0 17100 -379.74167 -379.74167 273.72508 277.4032 139.38912 404.38292 -379.74167 0 17200 -379.74198 -379.74198 13.174594 16.248432 18.850496 4.424854 -379.74198 0 17300 -379.742 -379.742 1.4224777 -0.36631326 4.1619227 0.47182375 -379.742 0 17400 -379.742 -379.742 1.1783572 0.62479046 0.95923345 1.9510477 -379.742 0 17500 -379.742 -379.742 0.35412087 0.99045946 -0.20369591 0.27559906 -379.742 0 17600 -379.742 -379.742 -0.07500922 -0.37165748 0.43506621 -0.28843638 -379.742 0 17700 -379.742 -379.742 -0.13363752 -0.36595753 0.63400091 -0.66895592 -379.742 0 17800 -379.742 -379.742 0.92548363 1.0780784 1.1518334 0.54653916 -379.742 0 17900 -379.742 -379.742 -0.0001203689 -0.042642268 0.099659875 -0.057378713 -379.742 0 17911 -379.742 -379.742 0.00012351037 0.010432726 0.017747403 -0.027809598 -379.742 0 Loop time of 7.67705 on 1 procs for 817 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 = -379.741179404 -379.742000804 -379.742000804 Force two-norm initial, final = 0.820024 3.87406e-05 Force max component initial, final = 0.541895 2.45156e-05 Final line search alpha, max atom move = 1 2.45156e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2717 | 6.2717 | 6.2717 | 0.0 | 81.69 Neigh | 0.5642 | 0.5642 | 0.5642 | 0.0 | 7.35 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 2.43 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.018099 | 0.018099 | 0.018099 | 0.0 | 0.24 Other | | 0.6359 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 138 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 : 17911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17911 -379.66522 -379.66522 230.64424 468.94692 -560.16199 783.1478 -379.66522 0 18000 -379.66724 -379.66724 -54.603824 -97.528953 -81.712566 15.430049 -379.66724 0 18100 -379.66726 -379.66726 -3.1166475 -0.74599891 -5.2226879 -3.3812556 -379.66726 0 18200 -379.66726 -379.66726 0.0019009895 0.040647236 -0.0078527492 -0.027091518 -379.66726 0 18300 -379.66726 -379.66726 0.020184134 0.031573188 0.011721432 0.017257783 -379.66726 0 18400 -379.66726 -379.66726 3.3441718e-06 1.6156472e-05 -6.6626767e-06 5.387199e-07 -379.66726 0 18491 -379.66726 -379.66726 -1.0463588e-08 -8.7718723e-08 -5.8823743e-09 6.2210335e-08 -379.66726 0 Loop time of 5.49076 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 = -379.665222999 -379.667258962 -379.667258962 Force two-norm initial, final = 0.967353 9.65826e-11 Force max component initial, final = 0.690499 7.73388e-11 Final line search alpha, max atom move = 1 7.73388e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4037 | 4.4037 | 4.4037 | 0.0 | 80.20 Neigh | 0.5118 | 0.5118 | 0.5118 | 0.0 | 9.32 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 3.47 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.050023 | 0.050023 | 0.050023 | 0.0 | 0.91 Other | | 0.3346 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18491 -379.55277 -379.55277 205.09712 157.12966 -544.61797 1002.7797 -379.55277 0 18500 -379.55553 -379.55553 396.01851 526.43815 442.97107 218.64631 -379.55553 0 18600 -379.5563 -379.5563 2.2208397 -23.473957 -2.0353545 32.171831 -379.5563 0 18700 -379.55632 -379.55632 -2.9562868 -5.3961777 -7.3958133 3.9231306 -379.55632 0 18800 -379.55632 -379.55632 -1.4158721 -1.9118038 -1.7935217 -0.54229084 -379.55632 0 18900 -379.55632 -379.55632 0.15140989 0.41593626 0.49785794 -0.45956452 -379.55632 0 19000 -379.55632 -379.55632 0.0025877532 0.0045166889 0.0085843462 -0.0053377756 -379.55632 0 19100 -379.55632 -379.55632 -0.00013199509 -0.00024205227 -4.3754983e-05 -0.00011017802 -379.55632 0 19200 -379.55632 -379.55632 6.2178695e-08 1.1067002e-06 2.9303569e-06 -3.8505211e-06 -379.55632 0 19300 -379.55632 -379.55632 -3.0143523e-08 -1.7746668e-09 -5.4797156e-08 -3.3858746e-08 -379.55632 0 19400 -379.55632 -379.55632 1.00194e-08 1.0017594e-08 1.1192492e-08 8.8481123e-09 -379.55632 0 19421 -379.55632 -379.55632 -7.624419e-10 -2.0969507e-09 1.6651632e-10 -3.5689135e-10 -379.55632 0 Loop time of 8.42024 on 1 procs for 930 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 = -379.552771203 -379.556320449 -379.556320449 Force two-norm initial, final = 1.05855 3.71238e-12 Force max component initial, final = 0.884299 1.84941e-12 Final line search alpha, max atom move = 1 1.84941e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9258 | 6.9258 | 6.9258 | 0.0 | 82.25 Neigh | 0.49187 | 0.49187 | 0.49187 | 0.0 | 5.84 Comm | 0.20346 | 0.20346 | 0.20346 | 0.0 | 2.42 Output | 0.016652 | 0.016652 | 0.016652 | 0.0 | 0.20 Modify | 0.018273 | 0.018273 | 0.018273 | 0.0 | 0.22 Other | | 0.7642 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 19421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19421 -379.40792 -379.40792 270.09951 -20.830746 -474.47777 1305.6071 -379.40792 0 19500 -379.41349 -379.41349 -11.173745 -35.550432 50.022461 -47.993264 -379.41349 0 19600 -379.4136 -379.4136 -38.875544 -7.3542215 -72.927312 -36.345098 -379.4136 0 19700 -379.41361 -379.41361 0.04286648 0.039098392 0.86550657 -0.77600552 -379.41361 0 19800 -379.41361 -379.41361 0.52890055 1.3880769 0.046147838 0.15247691 -379.41361 0 19900 -379.41361 -379.41361 -0.18268791 -0.12385687 -0.28466348 -0.13954339 -379.41361 0 19959 -379.41361 -379.41361 0.003601661 0.038492997 0.053342865 -0.081030879 -379.41361 0 Loop time of 5.31241 on 1 procs for 538 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 = -379.40792352 -379.413611874 -379.413611874 Force two-norm initial, final = 1.2836 0.000100758 Force max component initial, final = 1.15153 7.14507e-05 Final line search alpha, max atom move = 1 7.14507e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9489 | 3.9489 | 3.9489 | 0.0 | 74.33 Neigh | 0.6033 | 0.6033 | 0.6033 | 0.0 | 11.36 Comm | 0.17481 | 0.17481 | 0.17481 | 0.0 | 3.29 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.017425 | 0.017425 | 0.017425 | 0.0 | 0.33 Other | | 0.5678 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 126 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 : 19959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19959 -379.24004 -379.24004 320.19531 -184.05216 -399.26482 1543.9029 -379.24004 0 20000 -379.24721 -379.24721 -33.632399 -10.550964 -144.44709 54.100852 -379.24721 0 20100 -379.24762 -379.24762 4.5474391 3.1625407 -7.0156709 17.495448 -379.24762 0 20200 -379.24764 -379.24764 -2.4810651 1.2379544 -1.7288759 -6.9522739 -379.24764 0 20300 -379.24764 -379.24764 0.46721666 -0.39140916 1.1315239 0.66153526 -379.24764 0 20400 -379.24764 -379.24764 0.093908616 0.2141482 0.00098729923 0.066590354 -379.24764 0 20500 -379.24764 -379.24764 -0.00740866 -0.010925801 0.0017543965 -0.013054576 -379.24764 0 20600 -379.24764 -379.24764 7.8819605e-05 0.0017555087 -0.0016112495 9.2199627e-05 -379.24764 0 20700 -379.24764 -379.24764 -3.1449603e-06 -2.8741214e-05 5.809136e-05 -3.8785027e-05 -379.24764 0 20800 -379.24764 -379.24764 5.9008034e-09 1.0542701e-08 -2.0488672e-08 2.7648381e-08 -379.24764 0 20841 -379.24764 -379.24764 -3.4753786e-09 3.8539539e-10 -4.9896161e-09 -5.821915e-09 -379.24764 0 Loop time of 7.86696 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.240044437 -379.247641224 -379.247641224 Force two-norm initial, final = 1.48476 8.77791e-12 Force max component initial, final = 1.36199 5.13462e-12 Final line search alpha, max atom move = 1 5.13462e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4605 | 6.4605 | 6.4605 | 0.0 | 82.12 Neigh | 0.54947 | 0.54947 | 0.54947 | 0.0 | 6.98 Comm | 0.2096 | 0.2096 | 0.2096 | 0.0 | 2.66 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.26 Modify | 0.001909 | 0.001909 | 0.001909 | 0.0 | 0.02 Other | | 0.6248 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20841 -379.05935 -379.05935 423.10976 -295.31666 -326.04544 1890.6914 -379.05935 0 20900 -379.06839 -379.06839 -23.235033 90.477526 -38.939582 -121.24304 -379.06839 0 21000 -379.06904 -379.06904 -17.136406 -26.195278 -19.822878 -5.3910605 -379.06904 0 21100 -379.06913 -379.06913 0.58798527 1.2570361 1.9678301 -1.4609104 -379.06913 0 21200 -379.06913 -379.06913 0.96990042 4.3400017 -0.76465108 -0.66564933 -379.06913 0 21300 -379.06913 -379.06913 -0.0096282562 0.053794709 0.14038327 -0.22306275 -379.06913 0 21400 -379.06913 -379.06913 -0.046418551 -0.048087255 -0.043456602 -0.047711795 -379.06913 0 21500 -379.06913 -379.06913 0.00057158061 -0.00062902851 -0.013940091 0.016283861 -379.06913 0 21600 -379.06913 -379.06913 0.00010469823 0.00048393301 -2.5162599e-05 -0.00014467572 -379.06913 0 21618 -379.06913 -379.06913 -2.3654833e-05 -0.00076775338 0.00089931908 -0.00020253021 -379.06913 0 Loop time of 7.29678 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.059351157 -379.069132497 -379.069132497 Force two-norm initial, final = 1.78197 1.26551e-06 Force max component initial, final = 1.66836 7.93888e-07 Final line search alpha, max atom move = 1 7.93888e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9674 | 5.9674 | 5.9674 | 0.0 | 81.78 Neigh | 0.76498 | 0.76498 | 0.76498 | 0.0 | 10.48 Comm | 0.21675 | 0.21675 | 0.21675 | 0.0 | 2.97 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.02 Other | | 0.3456 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 188 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21618 -378.87931 -378.87931 405.60701 -326.0468 -260.0356 1802.9034 -378.87931 0 21700 -378.88942 -378.88942 -81.94102 -72.776496 -118.41178 -54.634782 -378.88942 0 21800 -378.88975 -378.88975 20.932494 25.919141 6.3106743 30.567666 -378.88975 0 21900 -378.88976 -378.88976 0.97289374 2.9608765 2.8177686 -2.8599638 -378.88976 0 22000 -378.88976 -378.88976 1.2172545 1.4185516 0.63281514 1.6003967 -378.88976 0 22100 -378.88976 -378.88976 0.31466149 0.22277316 0.38256968 0.33864164 -378.88976 0 22200 -378.88976 -378.88976 0.18020613 0.23840274 0.12836528 0.17385038 -378.88976 0 22300 -378.88976 -378.88976 0.015603259 0.019328783 0.0063788557 0.021102139 -378.88976 0 22400 -378.88976 -378.88976 1.1210758e-05 0.0001589443 0.00023705335 -0.00036236538 -378.88976 0 22468 -378.88976 -378.88976 -4.197904e-07 1.6838608e-06 1.2024974e-06 -4.1457294e-06 -378.88976 0 Loop time of 7.80512 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.879311517 -378.889763234 -378.889763234 Force two-norm initial, final = 1.70766 4.13865e-09 Force max component initial, final = 1.59157 3.65913e-09 Final line search alpha, max atom move = 1 3.65913e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9783 | 5.9783 | 5.9783 | 0.0 | 76.60 Neigh | 0.76583 | 0.76583 | 0.76583 | 0.0 | 9.81 Comm | 0.28414 | 0.28414 | 0.28414 | 0.0 | 3.64 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.02 Other | | 0.7747 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 165 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 : 22468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22468 -378.70876 -378.70876 438.46297 -336.90403 -123.65534 1775.9483 -378.70876 0 22500 -378.71693 -378.71693 -124.45657 -237.7767 -101.89234 -33.700678 -378.71693 0 22600 -378.71764 -378.71764 5.944787 -14.901467 -19.677376 52.413205 -378.71764 0 22700 -378.71768 -378.71768 -3.3888485 -9.1115272 -0.30377837 -0.75124007 -378.71768 0 22800 -378.71768 -378.71768 3.5454719 6.3332983 4.8316776 -0.52856029 -378.71768 0 22900 -378.71768 -378.71768 0.047981502 -0.0075635274 0.0044403154 0.14706772 -378.71768 0 23000 -378.71768 -378.71768 -0.0032926832 -0.014447311 -0.020117456 0.024686717 -378.71768 0 23100 -378.71768 -378.71768 -0.013478242 -0.017089127 -0.017142213 -0.0062033873 -378.71768 0 23200 -378.71768 -378.71768 0.00011254452 -0.0030308584 -0.0018149868 0.0051834787 -378.71768 0 23300 -378.71768 -378.71768 -9.9268272e-08 1.5044697e-07 -3.7422573e-07 -7.4026057e-08 -378.71768 0 23400 -378.71768 -378.71768 -1.0362415e-09 -3.5571645e-10 -5.2796494e-09 2.5266415e-09 -378.71768 0 23417 -378.71768 -378.71768 4.6004127e-10 -2.4676153e-08 1.8618097e-08 7.4381802e-09 -378.71768 0 Loop time of 8.69249 on 1 procs for 949 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.708755799 -378.717683578 -378.717683578 Force two-norm initial, final = 1.67247 2.95245e-11 Force max component initial, final = 1.56852 2.18073e-11 Final line search alpha, max atom move = 1 2.18073e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.953 | 6.953 | 6.953 | 0.0 | 79.99 Neigh | 0.77399 | 0.77399 | 0.77399 | 0.0 | 8.90 Comm | 0.35941 | 0.35941 | 0.35941 | 0.0 | 4.13 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.01 Modify | 0.018288 | 0.018288 | 0.018288 | 0.0 | 0.21 Other | | 0.5874 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23417 -378.5505 -378.5505 319.51875 -483.6422 -167.36535 1609.5638 -378.5505 0 23500 -378.55772 -378.55772 1.980946 -15.063428 5.3358674 15.670398 -378.55772 0 23600 -378.55787 -378.55787 -3.3439109 -13.470642 2.9025153 0.53639418 -378.55787 0 23700 -378.55787 -378.55787 -2.0946352 -1.2024885 -3.0309051 -2.0505121 -378.55787 0 23800 -378.55787 -378.55787 -0.053030551 -0.58150684 0.079819026 0.34259616 -378.55787 0 23900 -378.55787 -378.55787 -0.0082022513 -0.0032804065 -0.014545226 -0.0067811215 -378.55787 0 24000 -378.55787 -378.55787 -4.2524167e-07 -9.7612869e-06 7.590093e-06 8.9546888e-07 -378.55787 0 24100 -378.55787 -378.55787 -7.804004e-08 5.2782583e-07 4.8077947e-07 -1.2427254e-06 -378.55787 0 24200 -378.55787 -378.55787 -3.9708451e-09 -5.3403041e-09 -6.57824e-09 6.0088166e-12 -378.55787 0 24256 -378.55787 -378.55787 2.2296599e-09 2.5855203e-09 1.574779e-09 2.5286804e-09 -378.55787 0 Loop time of 7.40932 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.550496021 -378.557872414 -378.557872414 Force two-norm initial, final = 1.55771 4.03104e-12 Force max component initial, final = 1.42217 2.2857e-12 Final line search alpha, max atom move = 1 2.2857e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1016 | 6.1016 | 6.1016 | 0.0 | 82.35 Neigh | 0.54246 | 0.54246 | 0.54246 | 0.0 | 7.32 Comm | 0.26321 | 0.26321 | 0.26321 | 0.0 | 3.55 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.018024 | 0.018024 | 0.018024 | 0.0 | 0.24 Other | | 0.4837 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 24256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24256 -378.40691 -378.40691 292.52211 -466.2968 -127.76206 1471.6252 -378.40691 0 24300 -378.41265 -378.41265 -59.626043 -98.474659 -137.36424 56.96077 -378.41265 0 24400 -378.41292 -378.41292 -1.193736 -0.50563916 -0.81207027 -2.2634986 -378.41292 0 24500 -378.41293 -378.41293 0.33212607 0.24561162 0.62634216 0.12442443 -378.41293 0 24600 -378.41293 -378.41293 -0.14753803 0.079423216 -0.22778281 -0.29425449 -378.41293 0 24700 -378.41293 -378.41293 0.0061396863 0.0070676143 0.00527094 0.0060805047 -378.41293 0 24748 -378.41293 -378.41293 8.5258262e-05 -1.0963313e-05 0.00018153935 8.5198746e-05 -378.41293 0 Loop time of 4.62265 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.406909874 -378.412934156 -378.412934156 Force two-norm initial, final = 1.42726 3.52165e-07 Force max component initial, final = 1.30069 1.6049e-07 Final line search alpha, max atom move = 1 1.6049e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2749 | 3.2749 | 3.2749 | 0.0 | 70.85 Neigh | 0.51031 | 0.51031 | 0.51031 | 0.0 | 11.04 Comm | 0.23372 | 0.23372 | 0.23372 | 0.0 | 5.06 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.02 Other | | 0.6025 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 24748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24748 -378.28434 -378.28434 439.62363 -126.75583 5.5911704 1440.0356 -378.28434 0 24800 -378.28923 -378.28923 15.933177 0.37751279 -68.17861 115.60063 -378.28923 0 24900 -378.28956 -378.28956 -5.0952686 27.221354 -10.458561 -32.048599 -378.28956 0 25000 -378.28957 -378.28957 1.2516601 1.6942099 0.5307293 1.5300412 -378.28957 0 25100 -378.28957 -378.28957 0.078642344 -0.021761645 0.13641474 0.12127394 -378.28957 0 25184 -378.28957 -378.28957 -0.0022971395 -0.0018200894 -0.0039619731 -0.0011093559 -378.28957 0 Loop time of 4.24254 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.28433507 -378.289566548 -378.289566548 Force two-norm initial, final = 1.32945 8.5502e-06 Force max component initial, final = 1.27313 3.50395e-06 Final line search alpha, max atom move = 1 3.50395e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2248 | 3.2248 | 3.2248 | 0.0 | 76.01 Neigh | 0.54354 | 0.54354 | 0.54354 | 0.0 | 12.81 Comm | 0.16296 | 0.16296 | 0.16296 | 0.0 | 3.84 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.02 Other | | 0.3102 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 144 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 : 25184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25184 -378.1865 -378.1865 294.94496 -309.24402 15.521602 1178.5573 -378.1865 0 25200 -378.18916 -378.18916 -43.842238 -106.21278 -155.76287 130.44894 -378.18916 0 25300 -378.18989 -378.18989 -31.912023 -46.382381 -54.165544 4.8118554 -378.18989 0 25400 -378.18998 -378.18998 -5.313139 -9.1206307 -9.9141091 3.095323 -378.18998 0 25500 -378.18999 -378.18999 1.9431292 2.1982955 3.3026911 0.32840091 -378.18999 0 25600 -378.18999 -378.18999 -0.034879396 -0.47661057 -0.021620216 0.3935926 -378.18999 0 25700 -378.18999 -378.18999 0.012762426 0.014334132 0.014540367 0.0094127798 -378.18999 0 25800 -378.18999 -378.18999 -0.0015395945 0.0070164011 -0.0014907221 -0.010144463 -378.18999 0 25900 -378.18999 -378.18999 -1.4355682e-08 -0.00011239545 9.1162727e-05 2.1189651e-05 -378.18999 0 26000 -378.18999 -378.18999 1.1545196e-08 1.4322985e-08 8.0965689e-09 1.2216033e-08 -378.18999 0 26100 -378.18999 -378.18999 -6.3823145e-09 -2.0132019e-09 -1.8987025e-08 1.8532838e-09 -378.18999 0 26122 -378.18999 -378.18999 5.3843274e-09 1.1466734e-08 9.3015551e-09 -4.6153064e-09 -378.18999 0 Loop time of 9.39151 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 = -378.186498248 -378.189993411 -378.189993411 Force two-norm initial, final = 1.11728 1.52072e-11 Force max component initial, final = 1.04237 1.01459e-11 Final line search alpha, max atom move = 1 1.01459e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8437 | 6.8437 | 6.8437 | 0.0 | 72.87 Neigh | 1.5946 | 1.5946 | 1.5946 | 0.0 | 16.98 Comm | 0.35154 | 0.35154 | 0.35154 | 0.0 | 3.74 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0020864 | 0.0020864 | 0.0020864 | 0.0 | 0.02 Other | | 0.5992 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 366 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26122 -378.11199 -378.11199 151.95521 -296.09834 -59.726149 811.69011 -378.11199 0 26200 -378.11375 -378.11375 10.260008 0.171238 2.6412904 27.967497 -378.11375 0 26300 -378.11378 -378.11378 6.9594183 0.75458416 13.948953 6.1747177 -378.11378 0 26400 -378.11378 -378.11378 -0.04896147 -0.57794135 -0.33583774 0.76689468 -378.11378 0 26500 -378.11378 -378.11378 0.00094839596 0.0030268425 -0.00011058557 -7.1069066e-05 -378.11378 0 26510 -378.11378 -378.11378 0.00093590732 0.00049991265 -0.00065182279 0.0029596321 -378.11378 0 Loop time of 3.6294 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.111985417 -378.113781122 -378.113781122 Force two-norm initial, final = 0.796678 6.40414e-06 Force max component initial, final = 0.718099 2.61819e-06 Final line search alpha, max atom move = 1 2.61819e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8295 | 2.8295 | 2.8295 | 0.0 | 77.96 Neigh | 0.41494 | 0.41494 | 0.41494 | 0.0 | 11.43 Comm | 0.076472 | 0.076472 | 0.076472 | 0.0 | 2.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.02 Other | | 0.3074 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 26510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26510 -378.06014 -378.06014 152.73271 -203.75386 -35.759384 697.71138 -378.06014 0 26600 -378.06116 -378.06116 4.7227188 1.4892369 5.4691478 7.2097716 -378.06116 0 26700 -378.06135 -378.06135 0.47318215 1.6955661 0.66633759 -0.94235727 -378.06135 0 26800 -378.06136 -378.06136 -4.8323314 -4.6467824 -3.1389481 -6.7112638 -378.06136 0 26900 -378.06136 -378.06136 -5.6526028 -5.1907049 -5.8418801 -5.9252233 -378.06136 0 27000 -378.06136 -378.06136 -0.010268382 -0.86938332 -0.33966589 1.1782441 -378.06136 0 27100 -378.06136 -378.06136 0.50470775 0.32844395 0.53522356 0.65045574 -378.06136 0 27200 -378.06136 -378.06136 -1.8582777e-05 0.011450144 0.0095178159 -0.021023709 -378.06136 0 27300 -378.06136 -378.06136 2.726669e-07 -3.4579955e-06 4.0265725e-06 2.494237e-07 -378.06136 0 27391 -378.06136 -378.06136 5.2277505e-08 1.1724234e-07 -3.3149352e-08 7.2739526e-08 -378.06136 0 Loop time of 7.88149 on 1 procs for 881 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.060140458 -378.061364542 -378.061364542 Force two-norm initial, final = 0.661511 1.25988e-10 Force max component initial, final = 0.617362 1.03773e-10 Final line search alpha, max atom move = 1 1.03773e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3141 | 6.3141 | 6.3141 | 0.0 | 80.11 Neigh | 0.56624 | 0.56624 | 0.56624 | 0.0 | 7.18 Comm | 0.27251 | 0.27251 | 0.27251 | 0.0 | 3.46 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.23 Other | | 0.7101 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27391 -378.03304 -378.03304 103.2333 -105.22067 -19.325762 434.24633 -378.03304 0 27400 -378.03327 -378.03327 -30.969581 -17.95333 -44.567065 -30.388349 -378.03327 0 27500 -378.03344 -378.03344 -2.5663096 7.4872375 -1.3914748 -13.794691 -378.03344 0 27600 -378.03345 -378.03345 -1.2914542 2.1973667 -3.6973205 -2.3744089 -378.03345 0 27700 -378.03345 -378.03345 0.26727395 -1.0517325 0.11153706 1.7420173 -378.03345 0 27800 -378.03345 -378.03345 -0.0018660091 0.00055771235 -0.00020522653 -0.0059505131 -378.03345 0 27900 -378.03345 -378.03345 -3.859016e-05 0.00010041688 -0.00049473604 0.00027854868 -378.03345 0 27982 -378.03345 -378.03345 -2.0487051e-06 1.6699115e-05 -8.5631365e-06 -1.4282094e-05 -378.03345 0 Loop time of 5.12129 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.033038573 -378.033448872 -378.033448872 Force two-norm initial, final = 0.404529 2.14966e-08 Force max component initial, final = 0.384326 1.47815e-08 Final line search alpha, max atom move = 1 1.47815e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0831 | 4.0831 | 4.0831 | 0.0 | 79.73 Neigh | 0.28633 | 0.28633 | 0.28633 | 0.0 | 5.59 Comm | 0.2471 | 0.2471 | 0.2471 | 0.0 | 4.82 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.02 Other | | 0.5033 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 27982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27982 -378.03 -378.03 54.112807 -10.091545 0.86386624 171.5661 -378.03 0 28000 -378.0301 -378.0301 -11.123419 23.097354 -85.916927 29.449316 -378.0301 0 28100 -378.03022 -378.03022 -13.014865 -25.393569 20.96528 -34.616307 -378.03022 0 28200 -378.03024 -378.03024 -0.86106607 -0.58713104 -1.6700584 -0.32600878 -378.03024 0 28300 -378.03024 -378.03024 0.10873497 0.072508248 0.067608864 0.18608779 -378.03024 0 28400 -378.03024 -378.03024 0.0025111004 0.010342195 0.014250893 -0.017059787 -378.03024 0 28417 -378.03024 -378.03024 -0.000399257 -0.0008096267 -0.00013875112 -0.00024939318 -378.03024 0 Loop time of 3.97266 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.030004994 -378.030244341 -378.030244341 Force two-norm initial, final = 0.159105 7.86025e-07 Force max component initial, final = 0.151858 7.16663e-07 Final line search alpha, max atom move = 1 7.16663e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9612 | 2.9612 | 2.9612 | 0.0 | 74.54 Neigh | 0.40739 | 0.40739 | 0.40739 | 0.0 | 10.25 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 3.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.049651 | 0.049651 | 0.049651 | 0.0 | 1.25 Other | | 0.4272 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 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 : 28417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28417 -378.05132 -378.05132 -65.582396 89.302403 5.2783181 -291.32791 -378.05132 0 28500 -378.05152 -378.05152 -1.1725879 -8.4388684 -6.9094731 11.830578 -378.05152 0 28600 -378.05153 -378.05153 -1.4361001 -2.7828446 -2.311042 0.78558624 -378.05153 0 28700 -378.05153 -378.05153 -0.50189319 -0.80368192 -0.20222123 -0.49977641 -378.05153 0 28800 -378.05153 -378.05153 0.19088234 0.31482262 0.76578732 -0.50796293 -378.05153 0 28900 -378.05153 -378.05153 0.5562223 0.7208396 0.80899541 0.1388319 -378.05153 0 29000 -378.05153 -378.05153 -0.10610997 -0.09865479 -0.024862138 -0.19481298 -378.05153 0 29100 -378.05153 -378.05153 -0.13233383 -0.33176923 -0.13856572 0.073333461 -378.05153 0 29200 -378.05153 -378.05153 -0.018824393 -0.032013993 -0.0030411716 -0.021418015 -378.05153 0 29239 -378.05153 -378.05153 -0.00021305434 -0.00037432957 -0.0011125251 0.00084769162 -378.05153 0 Loop time of 7.00883 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.051322597 -378.051529391 -378.051529391 Force two-norm initial, final = 0.276844 2.38672e-06 Force max component initial, final = 0.257875 9.84722e-07 Final line search alpha, max atom move = 1 9.84722e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7242 | 5.7242 | 5.7242 | 0.0 | 81.67 Neigh | 0.27263 | 0.27263 | 0.27263 | 0.0 | 3.89 Comm | 0.21073 | 0.21073 | 0.21073 | 0.0 | 3.01 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.03 Other | | 0.7991 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29239 -378.09638 -378.09638 -136.15885 180.36416 20.711026 -609.55175 -378.09638 0 29300 -378.09713 -378.09713 34.270923 22.772968 18.056718 61.983084 -378.09713 0 29400 -378.09721 -378.09721 20.421307 27.51913 10.777392 22.967398 -378.09721 0 29500 -378.09722 -378.09722 -3.4184836 1.4172782 -6.6726416 -5.0000874 -378.09722 0 29600 -378.09722 -378.09722 0.098537217 -0.09509898 0.039184716 0.35152592 -378.09722 0 29700 -378.09722 -378.09722 -0.05829419 -0.084508449 -0.014266288 -0.076107833 -378.09722 0 29800 -378.09722 -378.09722 0.015696262 0.10722649 -0.030080661 -0.030057045 -378.09722 0 29900 -378.09722 -378.09722 -0.095428026 -0.054548547 -0.12723776 -0.10449777 -378.09722 0 29938 -378.09722 -378.09722 -0.018106044 -0.015001886 -0.026076232 -0.013240014 -378.09722 0 Loop time of 6.59677 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.096376078 -378.097217236 -378.097217236 Force two-norm initial, final = 0.578275 3.36552e-05 Force max component initial, final = 0.539521 2.30773e-05 Final line search alpha, max atom move = 1 2.30773e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5492 | 4.5492 | 4.5492 | 0.0 | 68.96 Neigh | 0.82908 | 0.82908 | 0.82908 | 0.0 | 12.57 Comm | 0.29475 | 0.29475 | 0.29475 | 0.0 | 4.47 Output | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.25 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.02 Other | | 0.9056 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 184 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29938 -378.16615 -378.16615 -231.7398 122.0501 27.060634 -844.33014 -378.16615 0 30000 -378.16786 -378.16786 164.05868 192.30866 207.10525 92.762125 -378.16786 0 30100 -378.16795 -378.16795 -0.24962822 -0.051302403 2.3505044 -3.0480867 -378.16795 0 30200 -378.16796 -378.16796 -1.4840083 -3.1757869 2.155438 -3.431676 -378.16796 0 30300 -378.16796 -378.16796 -2.2254235 -2.7596216 -2.0429114 -1.8737376 -378.16796 0 30400 -378.16796 -378.16796 0.043726608 -0.036061945 0.028815185 0.13842658 -378.16796 0 30500 -378.16796 -378.16796 0.0089871542 0.012664462 0.00771163 0.0065853709 -378.16796 0 30533 -378.16796 -378.16796 -0.0021851651 -0.0018414243 -0.0030239196 -0.0016901514 -378.16796 0 Loop time of 5.67656 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 = -378.166152073 -378.167957279 -378.167957279 Force two-norm initial, final = 0.781504 3.80565e-06 Force max component initial, final = 0.747209 2.67555e-06 Final line search alpha, max atom move = 1 2.67555e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0687 | 4.0687 | 4.0687 | 0.0 | 71.68 Neigh | 0.76319 | 0.76319 | 0.76319 | 0.0 | 13.44 Comm | 0.36142 | 0.36142 | 0.36142 | 0.0 | 6.37 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.02 Other | | 0.4817 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 174 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30533 -378.26101 -378.26101 -280.4866 190.96386 45.99238 -1078.416 -378.26101 0 30600 -378.26384 -378.26384 -0.60050919 -18.752245 -22.825961 39.776678 -378.26384 0 30700 -378.26398 -378.26398 1.6261466 7.6521373 9.5215989 -12.295296 -378.26398 0 30800 -378.26398 -378.26398 -0.91161371 -0.1321415 -3.3782947 0.77559509 -378.26398 0 30900 -378.26398 -378.26398 -0.56494395 -0.37357514 -0.4387164 -0.88254032 -378.26398 0 31000 -378.26398 -378.26398 -0.00068023929 -0.00091234004 -0.0012128633 8.4485473e-05 -378.26398 0 31100 -378.26398 -378.26398 -0.00010917343 -0.00018468137 -4.2949008e-05 -9.9889926e-05 -378.26398 0 31200 -378.26398 -378.26398 -2.6037241e-06 6.20701e-06 2.0348796e-06 -1.6053062e-05 -378.26398 0 31233 -378.26398 -378.26398 -4.89196e-06 -3.8295147e-06 -5.2336197e-06 -5.6127456e-06 -378.26398 0 Loop time of 6.38598 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.261012207 -378.263982946 -378.263982946 Force two-norm initial, final = 1.00427 7.606e-09 Force max component initial, final = 0.954153 4.96619e-09 Final line search alpha, max atom move = 1 4.96619e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.836 | 4.836 | 4.836 | 0.0 | 75.73 Neigh | 0.62735 | 0.62735 | 0.62735 | 0.0 | 9.82 Comm | 0.24208 | 0.24208 | 0.24208 | 0.0 | 3.79 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.02 Other | | 0.6788 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 143 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 : 31233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31233 -378.37958 -378.37958 -277.89746 274.07688 73.906958 -1181.6762 -378.37958 0 31300 -378.38344 -378.38344 25.757005 87.520012 92.290475 -102.53947 -378.38344 0 31400 -378.3836 -378.3836 3.1272817 3.3140427 18.914926 -12.847123 -378.3836 0 31500 -378.38361 -378.38361 0.10880653 -0.20093993 0.34817244 0.1791871 -378.38361 0 31600 -378.38361 -378.38361 0.10696536 -0.0089324492 0.40436406 -0.074535527 -378.38361 0 31700 -378.38361 -378.38361 0.0013796715 -0.021314183 -0.0051826938 0.030635891 -378.38361 0 31737 -378.38361 -378.38361 -0.0026933242 0.015654319 0.024956112 -0.048690404 -378.38361 0 Loop time of 4.79452 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.379576836 -378.383611208 -378.383611208 Force two-norm initial, final = 1.11981 5.07854e-05 Force max component initial, final = 1.04523 4.3071e-05 Final line search alpha, max atom move = 1 4.3071e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6271 | 3.6271 | 3.6271 | 0.0 | 75.65 Neigh | 0.63728 | 0.63728 | 0.63728 | 0.0 | 13.29 Comm | 0.13835 | 0.13835 | 0.13835 | 0.0 | 2.89 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.02 Other | | 0.3905 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 140 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 : 31737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31737 -378.51959 -378.51959 -317.99197 300.564 101.38293 -1355.9228 -378.51959 0 31800 -378.52488 -378.52488 -7.7864893 110.93941 -107.35292 -26.945952 -378.52488 0 31900 -378.52503 -378.52503 4.5633252 5.6760234 2.2036843 5.8102679 -378.52503 0 32000 -378.52503 -378.52503 0.8574969 0.35772472 -0.10510863 2.3198746 -378.52503 0 32100 -378.52503 -378.52503 0.0030951078 -0.066645598 0.096907739 -0.020976819 -378.52503 0 32200 -378.52503 -378.52503 -0.00020508883 -0.00027560004 -0.00012958601 -0.00021008043 -378.52503 0 32300 -378.52503 -378.52503 1.2739254e-06 4.2305619e-07 6.7670819e-07 2.7220119e-06 -378.52503 0 Loop time of 5.20775 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.519588369 -378.52503078 -378.52503078 Force two-norm initial, final = 1.28382 2.52798e-09 Force max component initial, final = 1.19901 2.40724e-09 Final line search alpha, max atom move = 1 2.40724e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9198 | 3.9198 | 3.9198 | 0.0 | 75.27 Neigh | 0.54274 | 0.54274 | 0.54274 | 0.0 | 10.42 Comm | 0.23385 | 0.23385 | 0.23385 | 0.0 | 4.49 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017598 | 0.017598 | 0.017598 | 0.0 | 0.34 Other | | 0.4935 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32300 -378.67649 -378.67649 -298.19931 437.74552 140.93434 -1473.2778 -378.67649 0 32400 -378.683 -378.683 1.5895197 -50.564634 72.485139 -17.151946 -378.683 0 32500 -378.68313 -378.68313 2.625007 -2.6442969 -2.3532928 12.872611 -378.68313 0 32600 -378.68313 -378.68313 -0.57299135 -0.63763172 -0.75908414 -0.32225818 -378.68313 0 32700 -378.68313 -378.68313 -0.031997235 -0.15259059 0.13145259 -0.074853702 -378.68313 0 32800 -378.68313 -378.68313 -0.072350319 -0.049107022 -0.093859006 -0.07408493 -378.68313 0 32826 -378.68313 -378.68313 -0.0046309003 -0.030571403 0.0047802 0.011898503 -378.68313 0 Loop time of 5.29139 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.676492673 -378.683133554 -378.683133554 Force two-norm initial, final = 1.42146 3.52796e-05 Force max component initial, final = 1.30237 2.70112e-05 Final line search alpha, max atom move = 1 2.70112e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8604 | 3.8604 | 3.8604 | 0.0 | 72.96 Neigh | 0.87186 | 0.87186 | 0.87186 | 0.0 | 16.48 Comm | 0.19761 | 0.19761 | 0.19761 | 0.0 | 3.73 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.33 Other | | 0.3437 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 196 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32826 -378.84593 -378.84593 -364.64776 385.32391 95.874252 -1575.1414 -378.84593 0 32900 -378.85374 -378.85374 70.268155 75.725458 32.386693 102.69231 -378.85374 0 33000 -378.85389 -378.85389 -6.9404869 -10.393446 -37.205494 26.777479 -378.85389 0 33100 -378.8539 -378.8539 1.3358839 0.4855602 2.2552083 1.2668832 -378.8539 0 33200 -378.8539 -378.8539 1.4796534 1.6930066 -3.9524107 6.6983643 -378.8539 0 33300 -378.8539 -378.8539 0.46389452 0.17720522 -0.10016531 1.3146436 -378.8539 0 33400 -378.8539 -378.8539 -0.56623376 -0.33402495 -0.6923782 -0.67229812 -378.8539 0 33500 -378.8539 -378.8539 -0.067732312 -0.060116905 -0.064063408 -0.079016624 -378.8539 0 33600 -378.8539 -378.8539 0.00036857725 -0.0012142632 -0.0002766471 0.0025966421 -378.8539 0 33700 -378.8539 -378.8539 0.00010367235 -0.0012028061 -0.00044340657 0.0019572297 -378.8539 0 33800 -378.8539 -378.8539 2.4268002e-06 -2.5073513e-05 1.1135347e-05 2.1218566e-05 -378.8539 0 33900 -378.8539 -378.8539 0.00018248541 0.00018189934 0.00018313655 0.00018242035 -378.8539 0 34000 -378.8539 -378.8539 3.1132942e-08 4.0467487e-08 2.5256425e-08 2.7674912e-08 -378.8539 0 34100 -378.8539 -378.8539 1.1267609e-09 -2.9184379e-09 2.0910536e-10 6.0896152e-09 -378.8539 0 34101 -378.8539 -378.8539 -9.8295597e-09 -1.7194552e-08 7.5467153e-10 -1.3048798e-08 -378.8539 0 Loop time of 11.2662 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.845926634 -378.853904155 -378.853904155 Force two-norm initial, final = 1.49897 1.95259e-11 Force max component initial, final = 1.392 1.51862e-11 Final line search alpha, max atom move = 1 1.51862e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4743 | 9.4743 | 9.4743 | 0.0 | 84.09 Neigh | 0.80713 | 0.80713 | 0.80713 | 0.0 | 7.16 Comm | 0.26318 | 0.26318 | 0.26318 | 0.0 | 2.34 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.055641 | 0.055641 | 0.055641 | 0.0 | 0.49 Other | | 0.6654 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34101 -379.02351 -379.02351 -327.62969 388.32554 220.02332 -1591.2379 -379.02351 0 34200 -379.03185 -379.03185 -3.4175185 -14.557255 -41.422554 45.727254 -379.03185 0 34300 -379.03225 -379.03225 -2.2274327 7.7704316 -18.104592 3.6518621 -379.03225 0 34400 -379.03227 -379.03227 0.26297036 -3.6822235 5.4638535 -0.99271885 -379.03227 0 34500 -379.03227 -379.03227 -2.4416688 -3.1998633 -3.0753756 -1.0497673 -379.03227 0 34600 -379.03227 -379.03227 -0.088065131 0.17094518 -0.20176277 -0.2333778 -379.03227 0 34700 -379.03227 -379.03227 -0.015478132 0.0098481243 -0.029398328 -0.026884192 -379.03227 0 34800 -379.03227 -379.03227 -0.0001552922 -7.550458e-05 -0.00022854584 -0.00016182619 -379.03227 0 34807 -379.03227 -379.03227 1.5382723e-05 1.8187567e-05 1.2534427e-05 1.5426176e-05 -379.03227 0 Loop time of 6.80604 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.023510195 -379.032268412 -379.032268412 Force two-norm initial, final = 1.52509 1.1777e-07 Force max component initial, final = 1.40567 2.59741e-08 Final line search alpha, max atom move = 1 2.59741e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0573 | 5.0573 | 5.0573 | 0.0 | 74.31 Neigh | 1.0423 | 1.0423 | 1.0423 | 0.0 | 15.31 Comm | 0.23156 | 0.23156 | 0.23156 | 0.0 | 3.40 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.02 Other | | 0.4731 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 220 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34807 -379.20094 -379.20094 -177.83005 338.70123 295.89341 -1168.0848 -379.20094 0 34900 -379.20858 -379.20858 71.177223 96.348746 103.35667 13.826254 -379.20858 0 35000 -379.20872 -379.20872 -24.942819 -30.56107 -42.659317 -1.6080709 -379.20872 0 35100 -379.20873 -379.20873 -1.6450937 1.5646187 -0.85418921 -5.6457106 -379.20873 0 35200 -379.20873 -379.20873 0.40957785 -1.1285064 2.5412004 -0.18396044 -379.20873 0 35300 -379.20873 -379.20873 -0.011632516 -0.071926885 0.057880557 -0.020851221 -379.20873 0 35400 -379.20873 -379.20873 -1.9273606e-05 0.00015020603 -0.00014790884 -6.0118001e-05 -379.20873 0 35419 -379.20873 -379.20873 1.4803101e-05 0.00015949466 -6.4707838e-05 -5.0377515e-05 -379.20873 0 Loop time of 6.1356 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.200940237 -379.208729079 -379.208729079 Force two-norm initial, final = 1.18505 2.05617e-07 Force max component initial, final = 1.03143 1.40763e-07 Final line search alpha, max atom move = 1 1.40763e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3213 | 4.3213 | 4.3213 | 0.0 | 70.43 Neigh | 1.0651 | 1.0651 | 1.0651 | 0.0 | 17.36 Comm | 0.21547 | 0.21547 | 0.21547 | 0.0 | 3.51 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.017538 | 0.017538 | 0.017538 | 0.0 | 0.29 Other | | 0.5159 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 243 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35419 -379.36724 -379.36724 -153.88839 231.60211 362.44647 -1055.7138 -379.36724 0 35500 -379.37416 -379.37416 70.163124 14.499166 45.114699 150.87551 -379.37416 0 35600 -379.37441 -379.37441 1.9979605 -2.93696 -1.6778768 10.608718 -379.37441 0 35700 -379.37442 -379.37442 -4.3276056 -1.594984 -10.776251 -0.61158191 -379.37442 0 35800 -379.37442 -379.37442 -0.33444527 0.016524755 -0.63945166 -0.3804089 -379.37442 0 35900 -379.37442 -379.37442 0.069237174 0.081473568 0.13473139 -0.0084934385 -379.37442 0 36000 -379.37442 -379.37442 0.00037667333 2.5454866e-05 0.00081619601 0.00028836911 -379.37442 0 36100 -379.37442 -379.37442 4.6056949e-07 1.0795386e-06 7.5433358e-07 -4.5216366e-07 -379.37442 0 36200 -379.37442 -379.37442 -9.2484727e-08 -1.0144821e-07 -2.5604222e-07 8.003625e-08 -379.37442 0 36300 -379.37442 -379.37442 -4.7859147e-09 -1.7890258e-08 7.6833422e-10 2.7641799e-09 -379.37442 0 36353 -379.37442 -379.37442 -4.7622693e-09 -4.0631317e-09 -8.0582314e-09 -2.1654448e-09 -379.37442 0 Loop time of 8.60074 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.367242758 -379.374420981 -379.374420981 Force two-norm initial, final = 1.0834 1.00696e-11 Force max component initial, final = 0.931924 7.11082e-12 Final line search alpha, max atom move = 1 7.11082e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8104 | 6.8104 | 6.8104 | 0.0 | 79.18 Neigh | 0.85495 | 0.85495 | 0.85495 | 0.0 | 9.94 Comm | 0.36143 | 0.36143 | 0.36143 | 0.0 | 4.20 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.018292 | 0.018292 | 0.018292 | 0.0 | 0.21 Other | | 0.5553 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 205 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36353 -379.51413 -379.51413 -209.48533 73.269528 423.87616 -1125.6017 -379.51413 0 36400 -379.51931 -379.51931 133.26903 140.69156 39.931523 219.18402 -379.51931 0 36500 -379.51979 -379.51979 -54.923293 -31.257058 -64.264799 -69.248021 -379.51979 0 36600 -379.51984 -379.51984 -0.47371651 -0.85385664 -0.35409358 -0.21319932 -379.51984 0 36700 -379.51984 -379.51984 -0.70856967 -1.8603328 0.94715664 -1.2125329 -379.51984 0 36800 -379.51984 -379.51984 0.01011776 0.01404934 0.040099086 -0.023795147 -379.51984 0 36900 -379.51984 -379.51984 -0.00013729592 -7.8050818e-05 -0.0001869137 -0.00014692326 -379.51984 0 37000 -379.51984 -379.51984 1.2259996e-06 -1.3048153e-05 1.66093e-05 1.1685142e-07 -379.51984 0 37100 -379.51984 -379.51984 -1.4097809e-07 2.9493146e-07 -3.1234031e-07 -4.0552543e-07 -379.51984 0 37200 -379.51984 -379.51984 -9.0014345e-09 -2.5104366e-09 -2.6637845e-08 2.1439783e-09 -379.51984 0 37209 -379.51984 -379.51984 -1.1564516e-08 -6.152396e-09 -1.1037142e-08 -1.7504011e-08 -379.51984 0 Loop time of 8.11629 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 = -379.514128668 -379.519839507 -379.519839507 Force two-norm initial, final = 1.12456 2.02092e-11 Force max component initial, final = 0.993353 1.54512e-11 Final line search alpha, max atom move = 1 1.54512e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3743 | 5.3743 | 5.3743 | 0.0 | 66.22 Neigh | 0.97776 | 0.97776 | 0.97776 | 0.0 | 12.05 Comm | 0.46028 | 0.46028 | 0.46028 | 0.0 | 5.67 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.050594 | 0.050594 | 0.050594 | 0.0 | 0.62 Other | | 1.253 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 230 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37209 -379.63244 -379.63244 -155.6825 -88.375795 496.03211 -874.70381 -379.63244 0 37300 -379.6362 -379.6362 -12.864029 -13.021974 -13.036322 -12.53379 -379.6362 0 37400 -379.63623 -379.63623 -0.27559506 -0.43573014 -0.39847578 0.0074207395 -379.63623 0 37500 -379.63623 -379.63623 0.3079996 0.18396592 -0.91287891 1.6529118 -379.63623 0 37600 -379.63623 -379.63623 -0.36712284 -0.60591914 -0.010815539 -0.48463384 -379.63623 0 37700 -379.63623 -379.63623 0.0090514758 -0.0031964395 0.0086374679 0.021713399 -379.63623 0 37800 -379.63623 -379.63623 -7.9526411e-05 -0.00060037851 -0.00087172615 0.0012335254 -379.63623 0 37882 -379.63623 -379.63623 2.3094034e-05 9.6644863e-06 5.6153027e-05 3.4645886e-06 -379.63623 0 Loop time of 5.98765 on 1 procs for 673 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.632437743 -379.636233128 -379.636233128 Force two-norm initial, final = 0.939071 5.66534e-08 Force max component initial, final = 0.771764 4.95251e-08 Final line search alpha, max atom move = 1 4.95251e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0148 | 4.0148 | 4.0148 | 0.0 | 67.05 Neigh | 0.54968 | 0.54968 | 0.54968 | 0.0 | 9.18 Comm | 0.40435 | 0.40435 | 0.40435 | 0.0 | 6.75 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.02 Other | | 1.017 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37882 -379.71557 -379.71557 3.0920966 -231.96865 571.71954 -330.47459 -379.71557 0 37900 -379.71687 -379.71687 9.4920107 -19.523548 12.83922 35.16036 -379.71687 0 38000 -379.71702 -379.71702 -1.4959305 3.823755 0.24868647 -8.5602331 -379.71702 0 38100 -379.71704 -379.71704 2.9448564 2.0508021 2.6876936 4.0960734 -379.71704 0 38200 -379.71704 -379.71704 3.5512699 2.3893148 3.4939107 4.7705841 -379.71704 0 38300 -379.71704 -379.71704 -1.2444636 -3.5254109 0.19074683 -0.39872676 -379.71704 0 38400 -379.71704 -379.71704 0.047422697 0.0083369743 -0.073951822 0.20788294 -379.71704 0 38500 -379.71704 -379.71704 0.0058769519 0.0096243265 0.018968272 -0.010961743 -379.71704 0 38516 -379.71704 -379.71704 0.0032475838 0.0026017168 0.0048497414 0.0022912932 -379.71704 0 Loop time of 5.67043 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.715568008 -379.717037724 -379.717037724 Force two-norm initial, final = 0.64971 8.5558e-06 Force max component initial, final = 0.504353 4.27708e-06 Final line search alpha, max atom move = 1 4.27708e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5992 | 4.5992 | 4.5992 | 0.0 | 81.11 Neigh | 0.45807 | 0.45807 | 0.45807 | 0.0 | 8.08 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 3.36 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.02 Other | | 0.4207 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38516 -379.76237 -379.76237 63.618447 -157.53303 631.26555 -282.87718 -379.76237 0 38600 -379.76296 -379.76296 -10.320089 -27.670343 -28.103388 24.813464 -379.76296 0 38700 -379.76298 -379.76298 -2.6615402 -9.7108793 -8.0928608 9.8191194 -379.76298 0 38800 -379.76299 -379.76299 0.25643549 5.4223815 0.82671862 -5.4797937 -379.76299 0 38900 -379.76299 -379.76299 -1.0443647 -1.0095289 -0.29760175 -1.8259636 -379.76299 0 39000 -379.76299 -379.76299 -0.0014386797 -0.0037125001 0.0030348204 -0.0036383595 -379.76299 0 39053 -379.76299 -379.76299 -0.00043524561 0.00027697098 -2.3144446e-05 -0.0015595634 -379.76299 0 Loop time of 5.28508 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.762369085 -379.76299038 -379.76299038 Force two-norm initial, final = 0.636539 2.20465e-06 Force max component initial, final = 0.556881 1.37604e-06 Final line search alpha, max atom move = 1 1.37604e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8361 | 3.8361 | 3.8361 | 0.0 | 72.58 Neigh | 0.79792 | 0.79792 | 0.79792 | 0.0 | 15.10 Comm | 0.17173 | 0.17173 | 0.17173 | 0.0 | 3.25 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.017484 | 0.017484 | 0.017484 | 0.0 | 0.33 Other | | 0.4617 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 178 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 : 39053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39053 -379.77681 -379.77681 118.35108 -300.619 652.70859 2.9636455 -379.77681 0 39100 -379.77696 -379.77696 1.3195442 2.0096569 0.30430996 1.6446656 -379.77696 0 39200 -379.77696 -379.77696 -0.27062358 -0.33648255 -0.28081557 -0.19457264 -379.77696 0 39300 -379.77696 -379.77696 -0.017886499 -0.022927408 -0.0096390097 -0.021093078 -379.77696 0 39400 -379.77696 -379.77696 -7.2386044e-05 0.001179527 -0.0012776457 -0.00011903944 -379.77696 0 39500 -379.77696 -379.77696 6.3073461e-07 6.9760927e-07 8.2014893e-07 3.7444565e-07 -379.77696 0 39569 -379.77696 -379.77696 2.0496383e-08 1.2132395e-08 4.1855028e-08 7.5017273e-09 -379.77696 0 Loop time of 4.24056 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.776813605 -379.77695745 -379.77695745 Force two-norm initial, final = 0.634631 3.92935e-11 Force max component initial, final = 0.575823 3.69159e-11 Final line search alpha, max atom move = 1 3.69159e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6202 | 3.6202 | 3.6202 | 0.0 | 85.37 Neigh | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.89 Comm | 0.076682 | 0.076682 | 0.076682 | 0.0 | 1.81 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.41 Other | | 0.4884 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 39569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39569 -379.77166 -379.77166 10.14351 -0.20138317 -12.626357 43.25827 -379.77166 0 39600 -379.77166 -379.77166 -0.20045583 -0.32170419 -0.14359258 -0.13607073 -379.77166 0 39700 -379.77167 -379.77167 -0.10994723 -0.02591354 -0.18638936 -0.11753879 -379.77167 0 39800 -379.77167 -379.77167 -0.0021475023 -0.0023179055 -0.00123465 -0.0028899514 -379.77167 0 39900 -379.77167 -379.77167 0.00010967612 9.5659918e-05 6.3076694e-05 0.00017029176 -379.77167 0 39939 -379.77167 -379.77167 2.0384183e-06 -1.1479429e-05 -9.795603e-06 2.7390287e-05 -379.77167 0 Loop time of 3.03942 on 1 procs for 370 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 = -379.771658348 -379.771665238 -379.771665238 Force two-norm initial, final = 0.0417 2.78048e-08 Force max component initial, final = 0.038166 2.41657e-08 Final line search alpha, max atom move = 1 2.41657e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6937 | 2.6937 | 2.6937 | 0.0 | 88.63 Neigh | 0.037569 | 0.037569 | 0.037569 | 0.0 | 1.24 Comm | 0.056435 | 0.056435 | 0.056435 | 0.0 | 1.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.03 Other | | 0.2507 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39939 -379.75655 -379.75655 -67.433699 -782.2832 519.44908 60.533014 -379.75655 0 40000 -379.7568 -379.7568 -2.244699 0.29140464 -5.0287147 -1.9967871 -379.7568 0 40100 -379.7568 -379.7568 -0.014874917 -0.7914356 0.29567572 0.45113513 -379.7568 0 40200 -379.7568 -379.7568 0.27742823 0.59707453 -0.24773699 0.48294715 -379.7568 0 40300 -379.7568 -379.7568 -0.015473191 0.1488818 0.11154605 -0.30684742 -379.7568 0 40400 -379.7568 -379.7568 -0.0056843038 0.011688953 -0.061547378 0.032805513 -379.7568 0 40500 -379.7568 -379.7568 -0.00047799909 -0.00052484529 -0.0037425633 0.0028334113 -379.7568 0 40548 -379.7568 -379.7568 9.0113911e-05 6.6180413e-05 6.9959075e-05 0.00013420224 -379.7568 0 Loop time of 5.00057 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.756547317 -379.756797896 -379.756797896 Force two-norm initial, final = 0.830905 2.60812e-07 Force max component initial, final = 0.6902 1.18395e-07 Final line search alpha, max atom move = 1 1.18395e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3427 | 4.3427 | 4.3427 | 0.0 | 86.84 Neigh | 0.040998 | 0.040998 | 0.040998 | 0.0 | 0.82 Comm | 0.14619 | 0.14619 | 0.14619 | 0.0 | 2.92 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.03 Other | | 0.4691 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 40548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40548 -379.72233 -379.72233 -200.03639 -878.01241 344.40108 -66.497832 -379.72233 0 40600 -379.72268 -379.72268 1.2531741 2.2738664 0.85930095 0.62635495 -379.72268 0 40700 -379.72272 -379.72272 5.8301849 19.363628 5.327887 -7.2009606 -379.72272 0 40800 -379.72275 -379.72275 -25.422025 -18.859843 -34.027078 -23.379153 -379.72275 0 40900 -379.72276 -379.72276 -0.34482693 -4.7627442 1.7713021 1.9569613 -379.72276 0 41000 -379.72276 -379.72276 -0.11617954 -0.87241647 -0.73552695 1.2594048 -379.72276 0 41100 -379.72276 -379.72276 0.0080473688 0.00385336 0.0063246255 0.013964121 -379.72276 0 41102 -379.72276 -379.72276 -0.0039496686 0.025770613 0.017605243 -0.055224862 -379.72276 0 Loop time of 5.09931 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722331111 -379.722757764 -379.722757764 Force two-norm initial, final = 0.837216 5.72728e-05 Force max component initial, final = 0.774622 4.87151e-05 Final line search alpha, max atom move = 1 4.87151e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1892 | 4.1892 | 4.1892 | 0.0 | 82.15 Neigh | 0.47805 | 0.47805 | 0.47805 | 0.0 | 9.37 Comm | 0.18386 | 0.18386 | 0.18386 | 0.0 | 3.61 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.02 Other | | 0.2468 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 118 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41102 -379.67676 -379.67676 -37.747835 -724.85967 330.10355 281.51261 -379.67676 0 41200 -379.67736 -379.67736 -5.1648731 -2.2693102 -5.3107532 -7.9145559 -379.67736 0 41300 -379.67736 -379.67736 3.2274631 3.8641788 4.3993689 1.4188417 -379.67736 0 41400 -379.67736 -379.67736 0.17118251 0.087950309 0.07523627 0.35036096 -379.67736 0 41500 -379.67736 -379.67736 -0.0011071679 -0.0018716473 0.0039354291 -0.0053852856 -379.67736 0 41600 -379.67736 -379.67736 -0.00010394263 -0.00012571947 -0.00010168255 -8.4425887e-05 -379.67736 0 41700 -379.67736 -379.67736 -6.2396537e-07 1.0884198e-05 -1.0610964e-05 -2.14513e-06 -379.67736 0 41800 -379.67736 -379.67736 -7.151365e-09 -1.0163285e-08 -2.3339679e-08 1.2048869e-08 -379.67736 0 41900 -379.67736 -379.67736 -2.6486849e-08 -1.6951768e-08 -1.9705403e-08 -4.2803377e-08 -379.67736 0 41903 -379.67736 -379.67736 8.9911789e-09 3.2242149e-09 2.6190161e-08 -2.4408394e-09 -379.67736 0 Loop time of 6.72224 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.676761438 -379.677362619 -379.677362619 Force two-norm initial, final = 0.753681 2.40672e-11 Force max component initial, final = 0.639375 2.30958e-11 Final line search alpha, max atom move = 1 2.30958e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8039 | 5.8039 | 5.8039 | 0.0 | 86.34 Neigh | 0.13035 | 0.13035 | 0.13035 | 0.0 | 1.94 Comm | 0.24325 | 0.24325 | 0.24325 | 0.0 | 3.62 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 0.03 Other | | 0.5427 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 41903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41903 -379.62732 -379.62732 -29.577353 -634.04515 315.88533 229.42776 -379.62732 0 42000 -379.62795 -379.62795 -1.2227583 -1.28639 -2.0044318 -0.37745311 -379.62795 0 42100 -379.62795 -379.62795 0.82811445 0.43579936 0.9712518 1.0772922 -379.62795 0 42200 -379.62795 -379.62795 0.62503623 3.1569222 -1.5542094 0.27239586 -379.62795 0 42300 -379.62796 -379.62796 -0.16484935 -0.097445351 -0.11352935 -0.28357336 -379.62796 0 42400 -379.62796 -379.62796 0.14880873 0.14173331 0.16406351 0.14062937 -379.62796 0 42500 -379.62796 -379.62796 0.0029671997 0.010622832 -0.0058982865 0.0041770536 -379.62796 0 42545 -379.62796 -379.62796 -1.0134513e-05 -2.9515995e-05 8.1065037e-06 -8.9940469e-06 -379.62796 0 Loop time of 5.52834 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 = -379.627322842 -379.627955087 -379.627955087 Force two-norm initial, final = 0.668096 3.36547e-08 Force max component initial, final = 0.559265 2.60429e-08 Final line search alpha, max atom move = 1 2.60429e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6762 | 4.6762 | 4.6762 | 0.0 | 84.59 Neigh | 0.21988 | 0.21988 | 0.21988 | 0.0 | 3.98 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 2.81 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017646 | 0.017646 | 0.017646 | 0.0 | 0.32 Other | | 0.4592 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 42545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42545 -379.58106 -379.58106 13.008004 -467.52467 294.23862 212.31006 -379.58106 0 42600 -379.58157 -379.58157 26.03988 -5.9634536 24.532974 59.55012 -379.58157 0 42700 -379.58158 -379.58158 -0.45674566 0.22690168 0.57923334 -2.176372 -379.58158 0 42800 -379.58158 -379.58158 0.0052706752 0.4381557 -0.69644405 0.27410037 -379.58158 0 42900 -379.58158 -379.58158 0.06440839 0.1895364 0.12663964 -0.12295087 -379.58158 0 43000 -379.58158 -379.58158 0.092989663 0.049561746 0.054458332 0.17494891 -379.58158 0 43100 -379.58158 -379.58158 0.047410403 0.011033233 0.018179647 0.11301833 -379.58158 0 43200 -379.58158 -379.58158 0.12148028 0.16503162 0.15867017 0.04073904 -379.58158 0 43300 -379.58158 -379.58158 0.00097869036 -0.0027010058 0.0051010546 0.00053602223 -379.58158 0 43400 -379.58158 -379.58158 -2.3432443e-08 -1.7511436e-07 1.0536097e-07 -5.4393677e-10 -379.58158 0 43414 -379.58158 -379.58158 1.619477e-08 2.3208911e-08 4.4398084e-08 -1.9022685e-08 -379.58158 0 Loop time of 7.47671 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 = -379.581056097 -379.581584124 -379.581584124 Force two-norm initial, final = 0.535173 8.90042e-11 Force max component initial, final = 0.412384 3.91557e-11 Final line search alpha, max atom move = 1 3.91557e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4812 | 6.4812 | 6.4812 | 0.0 | 86.69 Neigh | 0.2868 | 0.2868 | 0.2868 | 0.0 | 3.84 Comm | 0.24601 | 0.24601 | 0.24601 | 0.0 | 3.29 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.24 Other | | 0.4441 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 43414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43414 -379.54388 -379.54388 67.705793 -330.18143 208.00748 325.29133 -379.54388 0 43500 -379.54429 -379.54429 -3.4521115 -0.10918629 -2.3768449 -7.8703034 -379.54429 0 43600 -379.5443 -379.5443 0.29068886 -0.13177768 0.56910114 0.43474311 -379.5443 0 43700 -379.5443 -379.5443 -0.29847879 -0.37773316 -0.27686388 -0.24083934 -379.5443 0 43800 -379.5443 -379.5443 -0.15915859 -0.17178516 -0.22461137 -0.081079246 -379.5443 0 43900 -379.5443 -379.5443 -0.0079871955 -0.084010258 0.077626266 -0.017577594 -379.5443 0 43934 -379.5443 -379.5443 0.0051276897 0.051626846 -0.018273199 -0.017970577 -379.5443 0 Loop time of 4.68633 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.543877279 -379.544300844 -379.544300844 Force two-norm initial, final = 0.459203 5.48889e-05 Force max component initial, final = 0.291248 4.55487e-05 Final line search alpha, max atom move = 1 4.55487e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7695 | 3.7695 | 3.7695 | 0.0 | 80.44 Neigh | 0.26168 | 0.26168 | 0.26168 | 0.0 | 5.58 Comm | 0.16333 | 0.16333 | 0.16333 | 0.0 | 3.49 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.4905 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 43934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43934 -379.51906 -379.51906 -1.5214501 -333.69173 170.145 158.98238 -379.51906 0 44000 -379.51923 -379.51923 7.2580372 4.3200416 4.8811954 12.572875 -379.51923 0 44100 -379.51923 -379.51923 0.2284606 -0.76714818 2.537457 -1.0849271 -379.51923 0 44200 -379.51923 -379.51923 0.21763054 0.34627049 0.18917871 0.11744244 -379.51923 0 44300 -379.51923 -379.51923 -0.037383968 -0.40406384 0.27758167 0.014330265 -379.51923 0 44400 -379.51923 -379.51923 -0.18063973 -0.058574858 0.03165185 -0.51499618 -379.51923 0 44500 -379.51923 -379.51923 -0.040784529 -0.032240364 -0.024085703 -0.066027521 -379.51923 0 44529 -379.51923 -379.51923 -0.040238385 -0.010229041 -0.027657981 -0.082828134 -379.51923 0 Loop time of 5.11795 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 = -379.519058139 -379.519232729 -379.519232729 Force two-norm initial, final = 0.364609 7.82277e-05 Force max component initial, final = 0.29436 7.30608e-05 Final line search alpha, max atom move = 1 7.30608e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3132 | 4.3132 | 4.3132 | 0.0 | 84.28 Neigh | 0.18216 | 0.18216 | 0.18216 | 0.0 | 3.56 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 3.61 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.03 Other | | 0.4361 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 44529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44529 -379.50986 -379.50986 16.384337 -94.445965 65.499343 78.099631 -379.50986 0 44600 -379.5099 -379.5099 -6.7671197 -3.7167737 -3.4026938 -13.181892 -379.5099 0 44700 -379.5099 -379.5099 0.10152903 -0.085098501 -0.045616481 0.43530209 -379.5099 0 44800 -379.5099 -379.5099 0.15881429 0.14695491 0.42412922 -0.094641277 -379.5099 0 44900 -379.5099 -379.5099 -0.43144332 -0.52922086 -0.60449849 -0.16061061 -379.5099 0 45000 -379.5099 -379.5099 0.0011428022 0.16153377 -0.11139594 -0.046709425 -379.5099 0 45100 -379.5099 -379.5099 -0.08992821 -0.10916217 0.036316218 -0.19693868 -379.5099 0 45149 -379.5099 -379.5099 -0.0013354967 -0.050105438 -0.013697924 0.059796872 -379.5099 0 Loop time of 5.24138 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 = -379.509862751 -379.509897243 -379.509897243 Force two-norm initial, final = 0.12591 8.18509e-05 Force max component initial, final = 0.0833138 5.27479e-05 Final line search alpha, max atom move = 1 5.27479e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5386 | 4.5386 | 4.5386 | 0.0 | 86.59 Neigh | 0.10913 | 0.10913 | 0.10913 | 0.0 | 2.08 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 2.91 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.03 Other | | 0.4394 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45149 -379.51727 -379.51727 -109.9246 -25.668047 -125.11822 -178.98754 -379.51727 0 45200 -379.51733 -379.51733 3.1044576 -28.227442 18.8073 18.733515 -379.51733 0 45300 -379.51733 -379.51733 1.5578732 1.9327558 1.9966952 0.74416859 -379.51733 0 45400 -379.51733 -379.51733 0.23103952 0.0010749551 0.85059252 -0.1585489 -379.51733 0 45500 -379.51733 -379.51733 0.14362615 -0.035121592 0.35778496 0.10821507 -379.51733 0 45600 -379.51733 -379.51733 0.0011851544 -0.022300593 0.0012263384 0.024629718 -379.51733 0 45700 -379.51733 -379.51733 -0.00061888782 -0.0088673037 -0.0012967863 0.0083074266 -379.51733 0 45800 -379.51733 -379.51733 0.00014895181 -0.00016284474 -0.00046541751 0.0010751177 -379.51733 0 45900 -379.51733 -379.51733 1.0773376e-08 -3.5156906e-08 -3.1888681e-08 9.9365715e-08 -379.51733 0 45981 -379.51733 -379.51733 -5.9550779e-09 -5.1510231e-08 4.7051242e-08 -1.3406245e-08 -379.51733 0 Loop time of 6.97398 on 1 procs for 832 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.517269336 -379.517332643 -379.517332643 Force two-norm initial, final = 0.196023 6.40942e-11 Force max component initial, final = 0.157893 4.54355e-11 Final line search alpha, max atom move = 1 4.54355e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0837 | 6.0837 | 6.0837 | 0.0 | 87.23 Neigh | 0.049441 | 0.049441 | 0.049441 | 0.0 | 0.71 Comm | 0.19984 | 0.19984 | 0.19984 | 0.0 | 2.87 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.26 Other | | 0.6225 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 45981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45981 -379.53997 -379.53997 -89.878232 218.99104 -230.28452 -258.34121 -379.53997 0 46000 -379.54013 -379.54013 -71.368105 -27.148626 -69.766923 -117.18876 -379.54013 0 46100 -379.54017 -379.54017 -11.866444 -8.7113599 -17.112888 -9.7750837 -379.54017 0 46200 -379.54017 -379.54017 0.035423026 0.294325 -0.024628985 -0.16342694 -379.54017 0 46300 -379.54017 -379.54017 -0.018405093 -0.071266264 0.23430663 -0.21825565 -379.54017 0 46400 -379.54017 -379.54017 0.043111909 0.05551319 0.025967601 0.047854936 -379.54017 0 46500 -379.54017 -379.54017 0.00043507651 0.00068865871 0.00052555795 9.101286e-05 -379.54017 0 46553 -379.54017 -379.54017 -8.6940052e-06 6.840184e-05 -0.00010206574 7.5818797e-06 -379.54017 0 Loop time of 4.93939 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.539966275 -379.540166893 -379.540166893 Force two-norm initial, final = 0.366387 1.13228e-07 Force max component initial, final = 0.227875 9.00318e-08 Final line search alpha, max atom move = 1 9.00318e-08 Iterations, force evaluations = 572 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2502 | 4.2502 | 4.2502 | 0.0 | 86.05 Neigh | 0.14459 | 0.14459 | 0.14459 | 0.0 | 2.93 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 3.22 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.03 Other | | 0.384 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 46553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46553 -379.57581 -379.57581 -65.348784 305.21423 -183.07126 -318.18932 -379.57581 0 46600 -379.57618 -379.57618 -2.438159 -5.601246 8.9027795 -10.61601 -379.57618 0 46700 -379.5762 -379.5762 0.6278547 -0.54082683 3.2965969 -0.87220601 -379.5762 0 46800 -379.5762 -379.5762 0.11900029 -0.068125144 0.054029775 0.37109623 -379.5762 0 46900 -379.5762 -379.5762 0.18982629 0.19770609 0.13343087 0.2383419 -379.5762 0 47000 -379.5762 -379.5762 -0.0053565587 -0.010063166 -0.017406295 0.011399784 -379.5762 0 47001 -379.5762 -379.5762 0.025115708 0.029118327 0.0085372503 0.037691547 -379.5762 0 Loop time of 3.91075 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.575814066 -379.576198681 -379.576198681 Force two-norm initial, final = 0.430947 4.28573e-05 Force max component initial, final = 0.280646 3.32458e-05 Final line search alpha, max atom move = 1 3.32458e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1207 | 3.1207 | 3.1207 | 0.0 | 79.80 Neigh | 0.23091 | 0.23091 | 0.23091 | 0.0 | 5.90 Comm | 0.095758 | 0.095758 | 0.095758 | 0.0 | 2.45 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.017215 | 0.017215 | 0.017215 | 0.0 | 0.44 Other | | 0.4459 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47001 -379.6221 -379.6221 -60.339173 428.40039 -214.34319 -395.07472 -379.6221 0 47100 -379.6227 -379.6227 13.069507 34.18944 15.015399 -9.9963188 -379.6227 0 47200 -379.62271 -379.62271 -1.498146 -3.785262 1.8781232 -2.5872992 -379.62271 0 47300 -379.62271 -379.62271 -0.17646032 -0.2816293 -0.91242784 0.66467617 -379.62271 0 47400 -379.62271 -379.62271 0.058490167 0.12865025 0.05279349 -0.0059732342 -379.62271 0 47407 -379.62271 -379.62271 -0.020303182 -0.055332608 0.041965253 -0.047542189 -379.62271 0 Loop time of 3.58546 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622100538 -379.622707303 -379.622707303 Force two-norm initial, final = 0.559621 0.00010091 Force max component initial, final = 0.377826 4.87868e-05 Final line search alpha, max atom move = 1 4.87868e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9321 | 2.9321 | 2.9321 | 0.0 | 81.78 Neigh | 0.22468 | 0.22468 | 0.22468 | 0.0 | 6.27 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 2.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.3216 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47407 -379.67284 -379.67284 -66.841963 597.03102 -365.21941 -432.3375 -379.67284 0 47500 -379.67361 -379.67361 -5.3757459 -3.903004 6.3897744 -18.614008 -379.67361 0 47600 -379.67363 -379.67363 0.68526456 0.43974268 0.73969949 0.8763515 -379.67363 0 47700 -379.67363 -379.67363 -0.012541143 -0.29360827 -0.10891106 0.36489591 -379.67363 0 47800 -379.67363 -379.67363 -0.057446035 -0.074204469 -0.073868337 -0.0242653 -379.67363 0 47900 -379.67363 -379.67363 0.030423694 0.031102419 0.020870078 0.039298585 -379.67363 0 47913 -379.67363 -379.67363 -0.02638117 -0.032509249 -0.044534776 -0.0020994854 -379.67363 0 Loop time of 4.63181 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672843749 -379.673625522 -379.673625522 Force two-norm initial, final = 0.736626 5.05339e-05 Force max component initial, final = 0.526515 3.92801e-05 Final line search alpha, max atom move = 1 3.92801e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8326 | 3.8326 | 3.8326 | 0.0 | 82.75 Neigh | 0.39486 | 0.39486 | 0.39486 | 0.0 | 8.52 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 2.48 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.02 Other | | 0.2882 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 47913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47913 -379.72088 -379.72088 -130.98906 605.04235 -524.24485 -473.76468 -379.72088 0 48000 -379.72174 -379.72174 5.1057747 9.3979168 12.206831 -6.2874232 -379.72174 0 48100 -379.72177 -379.72177 0.46375646 -0.26043069 7.1554533 -5.5037532 -379.72177 0 48200 -379.72177 -379.72177 -0.93972381 -0.5742763 -1.4662784 -0.77861676 -379.72177 0 48300 -379.72177 -379.72177 0.14168495 0.28799981 0.052988516 0.084066526 -379.72177 0 48400 -379.72177 -379.72177 -0.029357306 -0.049164636 -0.035596838 -0.0033104438 -379.72177 0 48500 -379.72177 -379.72177 -0.00029147963 0.0010312637 0.018601352 -0.020507055 -379.72177 0 48600 -379.72177 -379.72177 -0.00048941401 0.0078159652 0.0049806741 -0.014264881 -379.72177 0 48700 -379.72177 -379.72177 -9.543108e-05 -9.8188564e-05 -8.9892675e-05 -9.8212002e-05 -379.72177 0 48800 -379.72177 -379.72177 -7.2761451e-09 3.5211328e-08 -6.3382109e-09 -5.0701552e-08 -379.72177 0 48863 -379.72177 -379.72177 5.0862483e-09 1.4306886e-09 4.354795e-09 9.4732614e-09 -379.72177 0 Loop time of 8.30238 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 = -379.720878895 -379.721771259 -379.721771259 Force two-norm initial, final = 0.83043 1.33123e-11 Force max component initial, final = 0.533551 8.35454e-12 Final line search alpha, max atom move = 1 8.35454e-12 Iterations, force evaluations = 950 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7739 | 6.7739 | 6.7739 | 0.0 | 81.59 Neigh | 0.4596 | 0.4596 | 0.4596 | 0.0 | 5.54 Comm | 0.272 | 0.272 | 0.272 | 0.0 | 3.28 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.02 Other | | 0.7944 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 95 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 : 48863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48863 -379.75978 -379.75978 -138.05587 610.97623 -585.32575 -439.8181 -379.75978 0 48900 -379.76048 -379.76048 -19.796062 -35.182303 -14.765274 -9.4406082 -379.76048 0 49000 -379.76053 -379.76053 -3.2861503 1.7973452 2.4826474 -14.138443 -379.76053 0 49100 -379.76053 -379.76053 -0.61849345 -0.82497649 -0.36235304 -0.66815082 -379.76053 0 49200 -379.76053 -379.76053 0.34230242 0.47615361 0.23571293 0.31504072 -379.76053 0 49300 -379.76053 -379.76053 -0.19808945 -0.10364852 -0.28545539 -0.20516445 -379.76053 0 49400 -379.76053 -379.76053 0.0024564527 0.0044523799 0.0015856487 0.0013313294 -379.76053 0 49500 -379.76053 -379.76053 -0.0054020973 -0.001897092 -0.0030707386 -0.011238461 -379.76053 0 49598 -379.76053 -379.76053 0.00018984326 0.00020621022 0.0004823649 -0.00011904534 -379.76053 0 Loop time of 6.37876 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 = -379.759781506 -379.760527004 -379.760527004 Force two-norm initial, final = 0.847677 5.38904e-07 Force max component initial, final = 0.53873 4.25411e-07 Final line search alpha, max atom move = 1 4.25411e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9634 | 4.9634 | 4.9634 | 0.0 | 77.81 Neigh | 0.27579 | 0.27579 | 0.27579 | 0.0 | 4.32 Comm | 0.24232 | 0.24232 | 0.24232 | 0.0 | 3.80 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.02 Other | | 0.8955 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 49598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49598 -379.78159 -379.78159 -37.84611 700.61224 -591.00163 -223.14894 -379.78159 0 49600 -379.78181 -379.78181 -35.77347 -29.137046 -41.544407 -36.638957 -379.78181 0 49700 -379.78197 -379.78197 -2.1393854 -1.9020893 -1.3636617 -3.1524051 -379.78197 0 49800 -379.78198 -379.78198 -3.5189132 -5.2759536 -0.46921446 -4.8115717 -379.78198 0 49900 -379.78198 -379.78198 0.35179801 0.18828294 1.0639878 -0.19687668 -379.78198 0 50000 -379.78198 -379.78198 -0.014875316 -0.12051065 0.12906082 -0.053176115 -379.78198 0 50100 -379.78198 -379.78198 0.040685257 0.098082892 0.16179411 -0.13782124 -379.78198 0 50200 -379.78198 -379.78198 0.030290268 0.031467792 0.028603143 0.030799869 -379.78198 0 50300 -379.78198 -379.78198 0.00025939856 0.00022958107 0.00022113143 0.00032748317 -379.78198 0 50400 -379.78198 -379.78198 2.6266248e-08 4.1491764e-08 1.1618642e-08 2.5688337e-08 -379.78198 0 50404 -379.78198 -379.78198 -4.8004667e-08 -5.9820938e-08 -4.3599934e-08 -4.0593128e-08 -379.78198 0 Loop time of 6.92312 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781590162 -379.781976008 -379.781976008 Force two-norm initial, final = 0.833746 8.01959e-11 Force max component initial, final = 0.617703 5.27193e-11 Final line search alpha, max atom move = 1 5.27193e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3948 | 5.3948 | 5.3948 | 0.0 | 77.92 Neigh | 0.30111 | 0.30111 | 0.30111 | 0.0 | 4.35 Comm | 0.37579 | 0.37579 | 0.37579 | 0.0 | 5.43 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.02 Other | | 0.8493 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 50404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50404 -379.77567 -379.77567 11.565032 604.51399 -623.18493 53.36604 -379.77567 0 50500 -379.77589 -379.77589 5.8679316 6.3625219 5.5613846 5.6798881 -379.77589 0 50600 -379.77589 -379.77589 1.6268398 3.0557058 0.48927639 1.3355372 -379.77589 0 50700 -379.77589 -379.77589 0.14633833 -0.056279618 0.36705625 0.12823835 -379.77589 0 50800 -379.77589 -379.77589 0.045899888 0.028341406 0.053770873 0.055587384 -379.77589 0 50900 -379.77589 -379.77589 8.4499377e-06 1.535151e-05 1.4224884e-06 8.5758151e-06 -379.77589 0 51000 -379.77589 -379.77589 -1.1485001e-06 -1.0940915e-06 -1.0817965e-06 -1.2696123e-06 -379.77589 0 51030 -379.77589 -379.77589 6.7350838e-08 -1.3823151e-07 2.1120561e-08 3.1916346e-07 -379.77589 0 Loop time of 5.23324 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.775672347 -379.775886537 -379.775886537 Force two-norm initial, final = 0.767286 3.52683e-10 Force max component initial, final = 0.549422 2.81383e-10 Final line search alpha, max atom move = 1 2.81383e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7444 | 4.7444 | 4.7444 | 0.0 | 90.66 Neigh | 0.075274 | 0.075274 | 0.075274 | 0.0 | 1.44 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 2.59 Output | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.32 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.03 Other | | 0.2603 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 51030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51030 -379.73655 -379.73655 92.924387 463.38533 -619.42996 434.8178 -379.73655 0 51100 -379.73726 -379.73726 24.764701 22.512981 22.796146 28.984976 -379.73726 0 51200 -379.73732 -379.73732 -19.675544 -24.771588 -19.946577 -14.308467 -379.73732 0 51300 -379.73732 -379.73732 1.2659167 1.5018591 2.0659634 0.22992774 -379.73732 0 51400 -379.73732 -379.73732 -2.395206 -2.2612505 -1.2273901 -3.6969774 -379.73732 0 51500 -379.73732 -379.73732 0.0039157304 0.056867602 -0.027508742 -0.017611669 -379.73732 0 51600 -379.73732 -379.73732 5.5400412e-05 -6.5652243e-06 3.1520235e-05 0.00014124623 -379.73732 0 51700 -379.73732 -379.73732 4.1478383e-07 -2.7659308e-06 3.9836115e-06 2.667078e-08 -379.73732 0 51800 -379.73732 -379.73732 -1.0363794e-08 -1.1067578e-08 -1.075054e-08 -9.2732649e-09 -379.73732 0 51859 -379.73732 -379.73732 3.2695295e-10 -3.9821289e-09 -2.9249844e-09 7.8879722e-09 -379.73732 0 Loop time of 7.63166 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 = -379.736551369 -379.737324109 -379.737324109 Force two-norm initial, final = 0.790316 1.64681e-11 Force max component initial, final = 0.546116 6.95371e-12 Final line search alpha, max atom move = 1 6.95371e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0364 | 6.0364 | 6.0364 | 0.0 | 79.10 Neigh | 0.64063 | 0.64063 | 0.64063 | 0.0 | 8.39 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 2.90 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.018079 | 0.018079 | 0.018079 | 0.0 | 0.24 Other | | 0.7149 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 161 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 : 51859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51859 -379.66094 -379.66094 229.91777 463.58594 -554.17282 780.34021 -379.66094 0 51900 -379.66285 -379.66285 -85.866792 -68.006323 -212.89293 23.298877 -379.66285 0 52000 -379.66295 -379.66295 1.1005356 -3.4791872 1.2773681 5.5034258 -379.66295 0 52100 -379.66296 -379.66296 1.4970223 0.9840239 0.70017804 2.806865 -379.66296 0 52200 -379.66296 -379.66296 -0.37603034 -0.4818291 -0.06609512 -0.58016679 -379.66296 0 52300 -379.66296 -379.66296 0.006602846 0.0069881377 0.010316649 0.0025037512 -379.66296 0 52303 -379.66296 -379.66296 -0.0062903659 -0.011936748 -0.003865794 -0.0030685557 -379.66296 0 Loop time of 4.09779 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.660939448 -379.662956483 -379.662956483 Force two-norm initial, final = 0.960694 1.17512e-05 Force max component initial, final = 0.688029 1.05243e-05 Final line search alpha, max atom move = 1 1.05243e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2883 | 3.2883 | 3.2883 | 0.0 | 80.25 Neigh | 0.33275 | 0.33275 | 0.33275 | 0.0 | 8.12 Comm | 0.14357 | 0.14357 | 0.14357 | 0.0 | 3.50 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.02 Other | | 0.3319 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 52303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52303 -379.54881 -379.54881 204.55565 151.95871 -538.43932 1000.1476 -379.54881 0 52400 -379.55227 -379.55227 46.04752 44.957699 54.065754 39.119109 -379.55227 0 52500 -379.55233 -379.55233 -6.7991537 -0.77074941 -10.479461 -9.1472502 -379.55233 0 52600 -379.55234 -379.55234 0.83230467 0.78146963 0.2762245 1.4392199 -379.55234 0 52700 -379.55234 -379.55234 0.0025113791 0.0146197 0.0059715415 -0.013057105 -379.55234 0 52730 -379.55234 -379.55234 0.00059521989 4.2714489e-05 -0.00026907842 0.0020120236 -379.55234 0 Loop time of 4.57821 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.548812281 -379.552338483 -379.552338483 Force two-norm initial, final = 1.05331 5.37649e-06 Force max component initial, final = 0.881984 1.77395e-06 Final line search alpha, max atom move = 1 1.77395e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2226 | 3.2226 | 3.2226 | 0.0 | 70.39 Neigh | 0.88331 | 0.88331 | 0.88331 | 0.0 | 19.29 Comm | 0.15587 | 0.15587 | 0.15587 | 0.0 | 3.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.02 Other | | 0.3152 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 212 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52730 -379.40435 -379.40435 269.44357 -25.676472 -468.50756 1302.5147 -379.40435 0 52800 -379.40981 -379.40981 22.523751 41.74759 20.095965 5.7276977 -379.40981 0 52900 -379.40999 -379.40999 -1.4741322 -7.7945059 -3.1716224 6.5437319 -379.40999 0 53000 -379.41 -379.41 -0.82220796 -3.0927103 3.8534252 -3.2273388 -379.41 0 53100 -379.41 -379.41 0.53847055 0.50758056 0.36132142 0.74650967 -379.41 0 53200 -379.41 -379.41 -0.00050792144 -0.0083118113 0.0056227438 0.0011653032 -379.41 0 53267 -379.41 -379.41 -0.00035386859 -0.00035907414 -0.00034582658 -0.00035670506 -379.41 0 Loop time of 5.30947 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.404348295 -379.41000495 -379.41000495 Force two-norm initial, final = 1.27921 5.486e-07 Force max component initial, final = 1.14881 3.1679e-07 Final line search alpha, max atom move = 1 3.1679e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9711 | 3.9711 | 3.9711 | 0.0 | 74.79 Neigh | 0.75738 | 0.75738 | 0.75738 | 0.0 | 14.26 Comm | 0.21995 | 0.21995 | 0.21995 | 0.0 | 4.14 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.02 Other | | 0.3596 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53267 -379.23692 -379.23692 319.37695 -188.27711 -393.75738 1540.1653 -379.23692 0 53300 -379.24399 -379.24399 290.75866 215.89881 373.52679 282.8504 -379.24399 0 53400 -379.24472 -379.24472 -18.339197 -8.7623538 -24.642691 -21.612545 -379.24472 0 53500 -379.24475 -379.24475 -0.46443628 1.241952 -3.3544739 0.71921311 -379.24475 0 53600 -379.24475 -379.24475 0.30401145 0.27099743 0.20890536 0.43213155 -379.24475 0 53700 -379.24475 -379.24475 -0.074660207 -0.076323011 0.1646545 -0.31231211 -379.24475 0 53800 -379.24475 -379.24475 5.5433011e-05 0.0089866394 -0.0064417397 -0.0023786006 -379.24475 0 53900 -379.24475 -379.24475 0.00090437855 0.00083638437 -0.00038748934 0.0022642406 -379.24475 0 54000 -379.24475 -379.24475 -3.3787091e-05 -0.000428061 0.00035868654 -3.1986817e-05 -379.24475 0 54018 -379.24475 -379.24475 -3.5802903e-07 -0.00048719905 0.00019176478 0.00029436018 -379.24475 0 Loop time of 6.9028 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.236924789 -379.244753778 -379.244753778 Force two-norm initial, final = 1.48064 5.34885e-07 Force max component initial, final = 1.3587 4.29997e-07 Final line search alpha, max atom move = 1 4.29997e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5129 | 5.5129 | 5.5129 | 0.0 | 79.87 Neigh | 0.64085 | 0.64085 | 0.64085 | 0.0 | 9.28 Comm | 0.26151 | 0.26151 | 0.26151 | 0.0 | 3.79 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.02 Other | | 0.4855 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 142 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 : 54018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54018 -379.05768 -379.05768 468.13898 -296.81258 -237.45245 1938.682 -379.05768 0 54100 -379.06726 -379.06726 94.347773 79.324513 125.88777 77.831037 -379.06726 0 54200 -379.06756 -379.06756 13.342415 63.896587 45.693656 -69.562999 -379.06756 0 54300 -379.06758 -379.06758 -2.0869522 1.1190753 -6.5276571 -0.85227461 -379.06758 0 54400 -379.06758 -379.06758 -0.3398629 -0.28572518 -0.78198637 0.048122865 -379.06758 0 54500 -379.06758 -379.06758 0.069694705 0.019213194 0.1675942 0.022276723 -379.06758 0 54600 -379.06758 -379.06758 -0.0059047268 0.030155179 -0.015103451 -0.032765908 -379.06758 0 54700 -379.06758 -379.06758 -0.014291624 -0.054653646 0.012783808 -0.001005035 -379.06758 0 54800 -379.06758 -379.06758 0.00013089088 0.00020402837 0.00028868632 -0.00010004204 -379.06758 0 54801 -379.06758 -379.06758 -0.00065620517 -0.0065912775 0.0048258344 -0.00020317236 -379.06758 0 Loop time of 7.17405 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.05767759 -379.067576338 -379.067576338 Force two-norm initial, final = 1.81169 7.29268e-06 Force max component initial, final = 1.71077 5.81996e-06 Final line search alpha, max atom move = 1 5.81996e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4964 | 5.4964 | 5.4964 | 0.0 | 76.62 Neigh | 0.68337 | 0.68337 | 0.68337 | 0.0 | 9.53 Comm | 0.29111 | 0.29111 | 0.29111 | 0.0 | 4.06 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.25 Other | | 0.6848 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 144 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 : 54801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54801 -378.87843 -378.87843 428.07589 -307.41578 -213.62624 1805.2697 -378.87843 0 54900 -378.88845 -378.88845 -18.853201 -154.44914 39.516402 58.373134 -378.88845 0 55000 -378.88859 -378.88859 9.4000681 11.059091 9.135199 8.0059144 -378.88859 0 55100 -378.88859 -378.88859 -1.6476897 -1.5615238 -0.63990933 -2.7416361 -378.88859 0 55200 -378.88859 -378.88859 -0.52769529 -1.1012971 -0.52830429 0.046515545 -378.88859 0 55300 -378.88859 -378.88859 -0.00019433712 0.00048530119 -0.0032359423 0.0021676298 -378.88859 0 55400 -378.88859 -378.88859 -6.5703751e-05 -4.7932076e-05 0.00050576792 -0.0006549471 -378.88859 0 55500 -378.88859 -378.88859 -8.6696842e-06 1.4565743e-05 -4.4989122e-05 4.4143265e-06 -378.88859 0 55560 -378.88859 -378.88859 -8.9880092e-07 -8.6875254e-07 -8.611416e-07 -9.6650861e-07 -378.88859 0 Loop time of 6.8814 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 = -378.878425048 -378.888592841 -378.888592841 Force two-norm initial, final = 1.70206 2.18107e-09 Force max component initial, final = 1.59366 8.53049e-10 Final line search alpha, max atom move = 1 8.53049e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6704 | 5.6704 | 5.6704 | 0.0 | 82.40 Neigh | 0.55602 | 0.55602 | 0.55602 | 0.0 | 8.08 Comm | 0.22809 | 0.22809 | 0.22809 | 0.0 | 3.31 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.02 Other | | 0.4249 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55560 -378.70762 -378.70762 462.02347 -361.29564 -79.746534 1827.1126 -378.70762 0 55600 -378.71628 -378.71628 58.380131 -24.095762 149.73622 49.499931 -378.71628 0 55700 -378.71673 -378.71673 -43.203437 -39.503673 -27.06115 -63.045489 -378.71673 0 55800 -378.71677 -378.71677 -11.01395 0.19778863 -15.714412 -17.525226 -378.71677 0 55900 -378.71678 -378.71678 -1.2265958 -0.60254869 -1.6087346 -1.468504 -378.71678 0 56000 -378.71678 -378.71678 0.31327357 0.46978217 0.34280869 0.12722984 -378.71678 0 56100 -378.71678 -378.71678 -0.029629255 -0.0041308132 -0.00049049627 -0.084266457 -378.71678 0 56171 -378.71678 -378.71678 0.010685154 0.0022165064 0.0059543829 0.023884571 -378.71678 0 Loop time of 5.84205 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.707623587 -378.716776362 -378.716776362 Force two-norm initial, final = 1.71721 2.26892e-05 Force max component initial, final = 1.61362 2.10909e-05 Final line search alpha, max atom move = 1 2.10909e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3075 | 4.3075 | 4.3075 | 0.0 | 73.73 Neigh | 0.72075 | 0.72075 | 0.72075 | 0.0 | 12.34 Comm | 0.23928 | 0.23928 | 0.23928 | 0.0 | 4.10 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.03388 | 0.03388 | 0.03388 | 0.0 | 0.58 Other | | 0.5404 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 172 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 : 56171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56171 -378.5494 -378.5494 415.15376 -437.73127 0.35655799 1682.836 -378.5494 0 56200 -378.55637 -378.55637 -61.267369 67.981068 -132.86434 -118.91883 -378.55637 0 56300 -378.55721 -378.55721 -4.2752082 -15.006123 -8.6029888 10.783487 -378.55721 0 56400 -378.55722 -378.55722 -1.8020424 -1.3109187 1.6029334 -5.6981419 -378.55722 0 56500 -378.55722 -378.55722 0.14842207 0.99364537 -0.217253 -0.33112616 -378.55722 0 56600 -378.55722 -378.55722 -0.022648666 -0.082304117 -0.031275735 0.045633853 -378.55722 0 56700 -378.55722 -378.55722 -2.391492e-05 -0.00010546511 -0.00015269543 0.00018641578 -378.55722 0 56800 -378.55722 -378.55722 -3.5252991e-05 4.4935769e-05 -0.00019215728 4.1462536e-05 -378.55722 0 56900 -378.55722 -378.55722 6.1472414e-08 2.2563317e-07 7.6854133e-08 -1.1807007e-07 -378.55722 0 56984 -378.55722 -378.55722 -1.0283057e-09 -2.5606356e-09 3.096396e-10 -8.3392113e-10 -378.55722 0 Loop time of 7.18862 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 = -378.549404071 -378.557218375 -378.557218375 Force two-norm initial, final = 1.6022 6.96382e-12 Force max component initial, final = 1.48681 2.26371e-12 Final line search alpha, max atom move = 1 2.26371e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9496 | 5.9496 | 5.9496 | 0.0 | 82.76 Neigh | 0.43378 | 0.43378 | 0.43378 | 0.0 | 6.03 Comm | 0.31862 | 0.31862 | 0.31862 | 0.0 | 4.43 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.25 Other | | 0.4682 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 56984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56984 -378.40701 -378.40701 314.78334 -405.87192 -122.33939 1472.5613 -378.40701 0 57000 -378.41197 -378.41197 378.33745 148.20727 556.69944 430.10565 -378.41197 0 57100 -378.413 -378.413 31.479759 19.548965 40.142315 34.747997 -378.413 0 57200 -378.41303 -378.41303 1.4642726 3.3684343 -4.0355244 5.0599078 -378.41303 0 57300 -378.41303 -378.41303 0.14715757 0.15771826 0.17568545 0.10806899 -378.41303 0 57400 -378.41303 -378.41303 0.064569709 0.055261738 0.15216068 -0.01371329 -378.41303 0 57500 -378.41303 -378.41303 0.0056199804 0.09093634 -0.041139448 -0.032936951 -378.41303 0 57600 -378.41303 -378.41303 0.03257676 0.087999634 0.047005032 -0.037274386 -378.41303 0 57700 -378.41303 -378.41303 -0.0016939852 -0.0027693177 -0.0015920275 -0.00072061054 -378.41303 0 57800 -378.41303 -378.41303 3.6466284e-05 3.6311322e-05 -1.6658397e-05 8.9745928e-05 -378.41303 0 57890 -378.41303 -378.41303 7.5490165e-07 -1.3072115e-06 -9.7943216e-07 4.5513486e-06 -378.41303 0 Loop time of 8.04397 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.407011919 -378.413033387 -378.413033387 Force two-norm initial, final = 1.41319 4.34795e-09 Force max component initial, final = 1.30152 4.02219e-09 Final line search alpha, max atom move = 1 4.02219e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3282 | 6.3282 | 6.3282 | 0.0 | 78.67 Neigh | 0.52764 | 0.52764 | 0.52764 | 0.0 | 6.56 Comm | 0.42289 | 0.42289 | 0.42289 | 0.0 | 5.26 Output | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.21 Modify | 0.018194 | 0.018194 | 0.018194 | 0.0 | 0.23 Other | | 0.7303 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 134 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 : 57890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57890 -378.28561 -378.28561 365.82253 -221.63621 -41.711258 1360.815 -378.28561 0 57900 -378.28932 -378.28932 -375.31002 -272.94601 -630.67312 -222.31092 -378.28932 0 58000 -378.29038 -378.29038 63.974228 16.215893 49.294978 126.41181 -378.29038 0 58100 -378.29046 -378.29046 -12.292787 -3.973755 -9.1710811 -23.733526 -378.29046 0 58200 -378.29046 -378.29046 0.13251364 -0.50862291 0.36746097 0.53870288 -378.29046 0 58300 -378.29046 -378.29046 -0.011460529 0.10632378 -0.12426433 -0.016441043 -378.29046 0 58400 -378.29046 -378.29046 -0.064156273 -0.040622059 -0.077340691 -0.074506068 -378.29046 0 58456 -378.29046 -378.29046 -0.059761704 -0.039083279 -0.077876566 -0.062325267 -378.29046 0 Loop time of 5.41912 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.285611289 -378.290462363 -378.290462363 Force two-norm initial, final = 1.27077 0.000107579 Force max component initial, final = 1.20311 6.88716e-05 Final line search alpha, max atom move = 1 6.88716e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1218 | 4.1218 | 4.1218 | 0.0 | 76.06 Neigh | 0.70512 | 0.70512 | 0.70512 | 0.0 | 13.01 Comm | 0.27308 | 0.27308 | 0.27308 | 0.0 | 5.04 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.017478 | 0.017478 | 0.017478 | 0.0 | 0.32 Other | | 0.3014 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 166 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 : 58456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58456 -378.18822 -378.18822 292.91496 -308.71761 15.956646 1171.5058 -378.18822 0 58500 -378.1914 -378.1914 -1.3913247 -0.66794949 -24.97803 21.472005 -378.1914 0 58600 -378.19162 -378.19162 2.7790524 1.5352277 -3.7653361 10.567266 -378.19162 0 58700 -378.19163 -378.19163 2.1231975 2.1395096 2.2257633 2.0043196 -378.19163 0 58800 -378.19163 -378.19163 -0.071158966 0.94314989 1.0610486 -2.2176754 -378.19163 0 58900 -378.19163 -378.19163 -0.014410377 -0.019397681 -0.0040738654 -0.019759584 -378.19163 0 59000 -378.19163 -378.19163 -0.0018327197 -0.0015114662 -0.0011332982 -0.0028533945 -378.19163 0 59001 -378.19163 -378.19163 0.00013533468 0.00018684914 0.00045113112 -0.00023197621 -378.19163 0 Loop time of 5.19003 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.188221776 -378.191626901 -378.191626901 Force two-norm initial, final = 1.11065 5.91346e-07 Force max component initial, final = 1.03609 3.99067e-07 Final line search alpha, max atom move = 1 3.99067e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8398 | 3.8398 | 3.8398 | 0.0 | 73.98 Neigh | 0.62825 | 0.62825 | 0.62825 | 0.0 | 12.10 Comm | 0.30797 | 0.30797 | 0.30797 | 0.0 | 5.93 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.02 Other | | 0.4125 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 153 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 : 59001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59001 -378.11408 -378.11408 198.48837 -259.61218 -12.854405 867.93168 -378.11408 0 59100 -378.11605 -378.11605 -27.959327 2.4584246 -15.576572 -70.759832 -378.11605 0 59200 -378.1161 -378.1161 -1.7113416 -1.6562412 -2.0492571 -1.4285266 -378.1161 0 59300 -378.1161 -378.1161 -1.7963735 -2.1545128 -2.2311626 -1.003445 -378.1161 0 59400 -378.1161 -378.1161 0.04348486 0.11029248 -0.022986279 0.043148381 -378.1161 0 59500 -378.1161 -378.1161 0.019913733 -0.026487872 0.055020083 0.031208988 -378.1161 0 59529 -378.1161 -378.1161 -0.0055951558 -0.0054857149 -0.0045919757 -0.0067077768 -378.1161 0 Loop time of 5.26565 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.114080182 -378.116101415 -378.116101415 Force two-norm initial, final = 0.831562 1.04382e-05 Force max component initial, final = 0.767824 5.93381e-06 Final line search alpha, max atom move = 1 5.93381e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0736 | 4.0736 | 4.0736 | 0.0 | 77.36 Neigh | 0.86716 | 0.86716 | 0.86716 | 0.0 | 16.47 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 2.34 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.41 Other | | 0.1796 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 196 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59529 -378.06326 -378.06326 151.15088 -200.98725 -34.304525 688.74441 -378.06326 0 59600 -378.06436 -378.06436 -45.654568 -70.369034 -2.8585548 -63.736114 -378.06436 0 59700 -378.06442 -378.06442 7.3450984 8.9967132 6.0070696 7.0315125 -378.06442 0 59800 -378.06443 -378.06443 -0.073691629 0.80363386 -1.5096466 0.48493786 -378.06443 0 59900 -378.06443 -378.06443 -0.075708973 -0.17284845 0.4017723 -0.45605076 -378.06443 0 60000 -378.06443 -378.06443 0.0061064763 0.0056903918 0.0074331254 0.0051959117 -378.06443 0 60097 -378.06443 -378.06443 -4.0808008e-05 -0.00012224561 -0.0002158525 0.00021567409 -378.06443 0 Loop time of 5.06702 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 = -378.06326129 -378.06442667 -378.06442667 Force two-norm initial, final = 0.654023 3.09165e-07 Force max component initial, final = 0.609437 1.91029e-07 Final line search alpha, max atom move = 1 1.91029e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1974 | 4.1974 | 4.1974 | 0.0 | 82.84 Neigh | 0.36714 | 0.36714 | 0.36714 | 0.0 | 7.25 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 2.32 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.02 Other | | 0.3835 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 88 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 : 60097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60097 -378.03669 -378.03669 149.54016 -101.08743 -13.415546 563.12346 -378.03669 0 60100 -378.03675 -378.03675 263.19084 458.3587 289.14365 42.070178 -378.03675 0 60200 -378.0372 -378.0372 2.9052435 4.8154676 -2.0499637 5.9502268 -378.0372 0 60300 -378.03721 -378.03721 0.084527079 -0.35616547 0.27147615 0.33827056 -378.03721 0 60400 -378.03721 -378.03721 -0.15145929 -0.3356038 -0.013456987 -0.10531708 -378.03721 0 60455 -378.03721 -378.03721 0.00035679083 -0.019909741 0.015152806 0.0058273069 -378.03721 0 Loop time of 3.2586 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 = -378.036687412 -378.03721373 -378.03721373 Force two-norm initial, final = 0.514953 2.3631e-05 Force max component initial, final = 0.498375 1.7624e-05 Final line search alpha, max atom move = 1 1.7624e-05 Iterations, force evaluations = 358 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5821 | 2.5821 | 2.5821 | 0.0 | 79.24 Neigh | 0.30442 | 0.30442 | 0.30442 | 0.0 | 9.34 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 4.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.02 Other | | 0.2172 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 60455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60455 -378.03441 -378.03441 -41.787681 -9.9955106 -8.9907181 -106.37681 -378.03441 0 60500 -378.03448 -378.03448 -3.4070173 -1.5756346 -5.3436233 -3.3017941 -378.03448 0 60600 -378.03451 -378.03451 0.55458013 -3.4895199 0.92490234 4.2283579 -378.03451 0 60700 -378.03452 -378.03452 -1.4028752 -1.7426084 -1.4937307 -0.97228645 -378.03452 0 60800 -378.03452 -378.03452 -0.0098877333 -0.6130938 0.061538064 0.52189253 -378.03452 0 60900 -378.03452 -378.03452 0.03021459 -0.00093973018 -0.018029333 0.10961283 -378.03452 0 61000 -378.03452 -378.03452 0.0031740622 0.10554386 -0.0021006089 -0.093921064 -378.03452 0 61079 -378.03452 -378.03452 0.037076952 0.034584665 0.028364344 0.048281848 -378.03452 0 Loop time of 5.47031 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.034414146 -378.034520032 -378.034520032 Force two-norm initial, final = 0.0987865 6.12626e-05 Force max component initial, final = 0.0941601 4.27369e-05 Final line search alpha, max atom move = 1 4.27369e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6249 | 4.6249 | 4.6249 | 0.0 | 84.55 Neigh | 0.36533 | 0.36533 | 0.36533 | 0.0 | 6.68 Comm | 0.087367 | 0.087367 | 0.087367 | 0.0 | 1.60 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.02 Other | | 0.3911 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 61079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61079 -378.05624 -378.05624 -66.81212 92.082055 5.4944277 -298.01284 -378.05624 0 61100 -378.05641 -378.05641 29.048961 87.730112 15.955523 -16.538754 -378.05641 0 61200 -378.05646 -378.05646 -1.4590567 0.35164351 -2.0115276 -2.7172859 -378.05646 0 61300 -378.05646 -378.05646 -0.22740167 1.1076574 0.12536935 -1.9152317 -378.05646 0 61400 -378.05646 -378.05646 0.23673573 1.4606677 0.14494374 -0.89540426 -378.05646 0 61500 -378.05646 -378.05646 -0.73657517 -1.2214191 0.050180425 -1.0384868 -378.05646 0 61600 -378.05646 -378.05646 -0.011126994 -0.00238126 -0.020489189 -0.010510534 -378.05646 0 61700 -378.05646 -378.05646 -0.0022620199 0.0014506427 -0.0063164223 -0.0019202802 -378.05646 0 61800 -378.05646 -378.05646 7.6684441e-05 0.00023318084 -0.00010691221 0.0001037847 -378.05646 0 61900 -378.05646 -378.05646 -1.7465809e-07 -1.6025344e-07 -1.1046497e-07 -2.5325586e-07 -378.05646 0 61935 -378.05646 -378.05646 1.8004899e-09 -1.9891617e-09 -2.3705786e-09 9.7612101e-09 -378.05646 0 Loop time of 7.21528 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 = -378.056244757 -378.056461006 -378.056461006 Force two-norm initial, final = 0.283437 1.12052e-11 Force max component initial, final = 0.263789 8.64042e-12 Final line search alpha, max atom move = 1 8.64042e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0011 | 6.0011 | 6.0011 | 0.0 | 83.17 Neigh | 0.27451 | 0.27451 | 0.27451 | 0.0 | 3.80 Comm | 0.28016 | 0.28016 | 0.28016 | 0.0 | 3.88 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.01 Modify | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.25 Other | | 0.641 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 61935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61935 -378.10193 -378.10193 -137.35848 183.08305 20.688228 -615.84671 -378.10193 0 62000 -378.10274 -378.10274 -12.783205 -10.201835 -18.827981 -9.3197987 -378.10274 0 62100 -378.1028 -378.1028 -1.2159363 -1.3732756 -1.3106671 -0.96386627 -378.1028 0 62200 -378.1028 -378.1028 -0.075901263 -0.27606444 -0.18768732 0.23604798 -378.1028 0 62300 -378.1028 -378.1028 -0.0028187279 0.036953688 0.022022441 -0.067432313 -378.1028 0 62400 -378.1028 -378.1028 0.00071940303 -0.004788623 0.00086706625 0.0060797658 -378.1028 0 62500 -378.1028 -378.1028 0.00095603799 0.0010636093 0.0010298094 0.00077469529 -378.1028 0 62600 -378.1028 -378.1028 3.372486e-05 0.00019295759 -2.1226581e-05 -7.0556432e-05 -378.1028 0 62700 -378.1028 -378.1028 -3.3783e-07 -5.6740694e-06 -6.2232721e-06 1.0883852e-05 -378.1028 0 62778 -378.1028 -378.1028 1.1444583e-09 7.3223781e-09 -3.5871191e-09 -3.0188424e-10 -378.1028 0 Loop time of 7.14401 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.10192533 -378.102796929 -378.102796929 Force two-norm initial, final = 0.584514 2.3133e-11 Force max component initial, final = 0.545087 6.47956e-12 Final line search alpha, max atom move = 1 6.47956e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0256 | 6.0256 | 6.0256 | 0.0 | 84.35 Neigh | 0.25337 | 0.25337 | 0.25337 | 0.0 | 3.55 Comm | 0.18311 | 0.18311 | 0.18311 | 0.0 | 2.56 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.018025 | 0.018025 | 0.018025 | 0.0 | 0.25 Other | | 0.6635 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 62778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62778 -378.17237 -378.17237 -233.00094 124.27704 26.847504 -850.12735 -378.17237 0 62800 -378.17391 -378.17391 91.60287 159.58245 90.820633 24.405528 -378.17391 0 62900 -378.17419 -378.17419 1.5502757 0.21882726 0.72588752 3.7061123 -378.17419 0 63000 -378.1742 -378.1742 1.6774361 0.42466617 3.0858217 1.5218205 -378.1742 0 63100 -378.1742 -378.1742 -0.44429773 -0.24425199 -0.67428813 -0.41435308 -378.1742 0 63200 -378.1742 -378.1742 0.0027191546 -0.053413219 0.00039719662 0.061173486 -378.1742 0 63205 -378.1742 -378.1742 -0.0039975766 -0.00038661673 -0.0013459272 -0.010260186 -378.1742 0 Loop time of 3.88322 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.172366943 -378.174199458 -378.174199458 Force two-norm initial, final = 0.787063 1.22924e-05 Force max component initial, final = 0.75233 9.08002e-06 Final line search alpha, max atom move = 1 9.08002e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1022 | 3.1022 | 3.1022 | 0.0 | 79.89 Neigh | 0.33593 | 0.33593 | 0.33593 | 0.0 | 8.65 Comm | 0.093813 | 0.093813 | 0.093813 | 0.0 | 2.42 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.02 Other | | 0.3502 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 63205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63205 -378.26783 -378.26783 -281.61811 192.91805 45.594451 -1083.3668 -378.26783 0 63300 -378.27077 -378.27077 84.328036 133.8485 44.51171 74.623895 -378.27077 0 63400 -378.27083 -378.27083 -0.79523592 -2.7951807 0.72176745 -0.31229454 -378.27083 0 63500 -378.27083 -378.27083 -1.081638 -1.9216689 -3.276327 1.9530819 -378.27083 0 63600 -378.27083 -378.27083 -0.033958077 -0.31487961 -0.044109218 0.2571146 -378.27083 0 63647 -378.27083 -378.27083 0.00028396333 -0.0030187624 0.0050674523 -0.0011967999 -378.27083 0 Loop time of 3.97645 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.267827479 -378.270829804 -378.270829804 Force two-norm initial, final = 1.00904 6.97361e-06 Force max component initial, final = 0.958521 4.48239e-06 Final line search alpha, max atom move = 1 4.48239e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1279 | 3.1279 | 3.1279 | 0.0 | 78.66 Neigh | 0.36924 | 0.36924 | 0.36924 | 0.0 | 9.29 Comm | 0.15905 | 0.15905 | 0.15905 | 0.0 | 4.00 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.02 Other | | 0.3191 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63647 -378.38687 -378.38687 -278.69895 275.65027 73.397707 -1185.1448 -378.38687 0 63700 -378.39071 -378.39071 64.549634 44.732819 39.135091 109.78099 -378.39071 0 63800 -378.39092 -378.39092 -5.8985023 -4.5646367 -6.7725933 -6.358277 -378.39092 0 63900 -378.39093 -378.39093 -0.078045612 -2.2633684 1.070077 0.95915461 -378.39093 0 64000 -378.39093 -378.39093 -0.08380956 -0.59931012 -2.1718055 2.5196869 -378.39093 0 64100 -378.39093 -378.39093 -0.00023704062 -0.024116237 0.059417834 -0.036012719 -378.39093 0 64200 -378.39093 -378.39093 0.010940314 0.00046944716 0.062892587 -0.030541093 -378.39093 0 64271 -378.39093 -378.39093 0.00015955983 0.00043796194 -0.00041578946 0.00045650701 -378.39093 0 Loop time of 5.53753 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.386867963 -378.390931213 -378.390931213 Force two-norm initial, final = 1.12324 8.01264e-07 Force max component initial, final = 1.04828 4.03815e-07 Final line search alpha, max atom move = 1 4.03815e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4632 | 4.4632 | 4.4632 | 0.0 | 80.60 Neigh | 0.49102 | 0.49102 | 0.49102 | 0.0 | 8.87 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 3.43 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.017621 | 0.017621 | 0.017621 | 0.0 | 0.32 Other | | 0.3756 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 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 : 64271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64271 -378.52723 -378.52723 -318.51819 301.54815 100.73683 -1357.8395 -378.52723 0 64300 -378.53209 -378.53209 -83.411484 -74.844663 12.144686 -187.53447 -378.53209 0 64400 -378.53268 -378.53268 0.87319433 -2.4839338 7.6484517 -2.5449349 -378.53268 0 64500 -378.53269 -378.53269 0.49635512 1.9248629 -1.2929055 0.857108 -378.53269 0 64600 -378.53269 -378.53269 -1.6791821 -1.9378521 -1.3053235 -1.7943706 -378.53269 0 64700 -378.53269 -378.53269 -0.16763219 0.0040493537 -0.11545283 -0.39149311 -378.53269 0 64800 -378.53269 -378.53269 -0.032373494 0.032135624 -0.034767242 -0.094488863 -378.53269 0 64900 -378.53269 -378.53269 -0.043290372 -0.014673437 -0.011192552 -0.10400513 -378.53269 0 64931 -378.53269 -378.53269 -0.01691878 0.02564172 -0.010552757 -0.065845303 -378.53269 0 Loop time of 5.90575 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.527227686 -378.532692988 -378.532692988 Force two-norm initial, final = 1.28572 7.34106e-05 Force max component initial, final = 1.20069 5.82302e-05 Final line search alpha, max atom move = 1 5.82302e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7062 | 4.7062 | 4.7062 | 0.0 | 79.69 Neigh | 0.41482 | 0.41482 | 0.41482 | 0.0 | 7.02 Comm | 0.28703 | 0.28703 | 0.28703 | 0.0 | 4.86 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.03 Other | | 0.4959 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 64931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64931 -378.6844 -378.6844 -322.40092 415.77231 98.709858 -1481.6849 -378.6844 0 65000 -378.6908 -378.6908 -108.6755 -68.595792 -106.09637 -151.33434 -378.6908 0 65100 -378.69117 -378.69117 23.553346 19.982881 -22.032746 72.709903 -378.69117 0 65200 -378.6912 -378.6912 -3.0076819 -0.9230481 -3.2243324 -4.8756651 -378.6912 0 65300 -378.69121 -378.69121 1.2096719 1.1022428 0.89939335 1.6273795 -378.69121 0 65400 -378.69121 -378.69121 0.17158348 0.1349151 0.44694053 -0.067105189 -378.69121 0 65500 -378.69121 -378.69121 0.18267405 0.2703526 -0.085186186 0.36285574 -378.69121 0 65600 -378.69121 -378.69121 0.034786346 0.008907883 0.096824551 -0.0013733957 -378.69121 0 65700 -378.69121 -378.69121 0.038693766 0.0088409033 0.071330317 0.035910077 -378.69121 0 65712 -378.69121 -378.69121 0.017509054 0.0058907113 0.033287929 0.013348522 -378.69121 0 Loop time of 7.24906 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.684402031 -378.691205424 -378.691205424 Force two-norm initial, final = 1.42104 3.21921e-05 Force max component initial, final = 1.30979 2.94172e-05 Final line search alpha, max atom move = 1 2.94172e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5876 | 5.5876 | 5.5876 | 0.0 | 77.08 Neigh | 0.84488 | 0.84488 | 0.84488 | 0.0 | 11.65 Comm | 0.20918 | 0.20918 | 0.20918 | 0.0 | 2.89 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.018134 | 0.018134 | 0.018134 | 0.0 | 0.25 Other | | 0.5889 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 186 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65712 -378.85457 -378.85457 -294.44888 412.73854 140.85312 -1436.9383 -378.85457 0 65800 -378.8619 -378.8619 -19.85003 -0.47583354 0.6768868 -59.751144 -378.8619 0 65900 -378.86216 -378.86216 12.32896 17.916497 19.278271 -0.20788969 -378.86216 0 66000 -378.86217 -378.86217 -2.287454 -3.0671675 -1.8012081 -1.9939863 -378.86217 0 66100 -378.86217 -378.86217 0.29922067 0.78862076 -0.081552967 0.19059421 -378.86217 0 66200 -378.86217 -378.86217 0.21096 0.24399787 0.21029884 0.17858328 -378.86217 0 66300 -378.86217 -378.86217 -0.016706812 -0.020296349 0.16700559 -0.19682967 -378.86217 0 66400 -378.86217 -378.86217 0.042114996 0.058198696 0.051154983 0.01699131 -378.86217 0 66500 -378.86217 -378.86217 0.00010122513 4.4463361e-05 0.0001596835 9.9528529e-05 -378.86217 0 66600 -378.86217 -378.86217 -6.4872032e-08 -3.4003621e-08 -2.5359966e-07 9.2987186e-08 -378.86217 0 66628 -378.86217 -378.86217 2.4489019e-08 7.6972322e-08 -7.1157779e-08 6.7652516e-08 -378.86217 0 Loop time of 8.92443 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.85456821 -378.862168034 -378.862168034 Force two-norm initial, final = 1.39305 1.11326e-10 Force max component initial, final = 1.26977 6.79775e-11 Final line search alpha, max atom move = 1 6.79775e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0626 | 7.0626 | 7.0626 | 0.0 | 79.14 Neigh | 1.3161 | 1.3161 | 1.3161 | 0.0 | 14.75 Comm | 0.2166 | 0.2166 | 0.2166 | 0.0 | 2.43 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 0.02 Other | | 0.3266 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 288 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66628 -379.0314 -379.0314 -278.39402 377.57607 186.77399 -1399.5321 -379.0314 0 66700 -379.03922 -379.03922 27.331666 -8.3598753 -1.7787712 92.133645 -379.03922 0 66800 -379.03951 -379.03951 -3.4835883 7.1950686 -1.4691653 -16.176668 -379.03951 0 66900 -379.03954 -379.03954 2.1252126 -4.6430148 5.4653862 5.5532664 -379.03954 0 67000 -379.03954 -379.03954 -0.097005151 1.8804266 -1.5095271 -0.66191492 -379.03954 0 67100 -379.03954 -379.03954 -0.086108847 -0.19174252 0.0078487781 -0.074432796 -379.03954 0 67200 -379.03954 -379.03954 -0.011836124 -0.024581008 0.0083068102 -0.019234175 -379.03954 0 67300 -379.03954 -379.03954 -0.00054732306 -7.1349382e-05 -0.0019679078 0.00039728795 -379.03954 0 67400 -379.03954 -379.03954 -1.4534664e-07 -1.4445011e-06 1.131438e-06 -1.2297678e-07 -379.03954 0 67487 -379.03954 -379.03954 6.516734e-08 5.8943231e-08 1.2060807e-07 1.5950717e-08 -379.03954 0 Loop time of 8.0761 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.031399704 -379.039540624 -379.039540624 Force two-norm initial, final = 1.36313 1.20242e-10 Force max component initial, final = 1.23626 1.06501e-10 Final line search alpha, max atom move = 1 1.06501e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2575 | 6.2575 | 6.2575 | 0.0 | 77.48 Neigh | 1.0948 | 1.0948 | 1.0948 | 0.0 | 13.56 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 2.97 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.02 Other | | 0.4816 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 220 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67487 -379.20729 -379.20729 -247.31205 324.16678 287.04139 -1353.1443 -379.20729 0 67500 -379.21345 -379.21345 5.3261128 -18.701175 -195.24371 229.92322 -379.21345 0 67600 -379.21505 -379.21505 10.52295 5.0292894 1.7591194 24.78044 -379.21505 0 67700 -379.21512 -379.21512 0.15881249 -4.88046 -1.4625396 6.8194371 -379.21512 0 67800 -379.21513 -379.21513 0.12472342 -1.1934064 0.74152368 0.82605299 -379.21513 0 67900 -379.21513 -379.21513 -0.043488712 -0.41989652 0.00061373537 0.28881665 -379.21513 0 68000 -379.21513 -379.21513 0.078290825 0.34621355 0.12880535 -0.24014643 -379.21513 0 68100 -379.21513 -379.21513 -0.010929794 -0.0083912949 -0.014823738 -0.0095743491 -379.21513 0 68200 -379.21513 -379.21513 -1.9930159e-05 0.0057219909 0.0072177357 -0.012999517 -379.21513 0 68300 -379.21513 -379.21513 3.4094892e-08 3.9581407e-07 5.9775776e-07 -8.9128716e-07 -379.21513 0 68400 -379.21513 -379.21513 3.5225359e-08 3.2885661e-08 2.0057762e-08 5.2732653e-08 -379.21513 0 68405 -379.21513 -379.21513 9.9499059e-10 1.0898395e-08 -2.3672857e-09 -5.5461375e-09 -379.21513 0 Loop time of 8.13281 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.207291381 -379.215126334 -379.215126334 Force two-norm initial, final = 1.32634 1.60434e-11 Force max component initial, final = 1.19484 9.61835e-12 Final line search alpha, max atom move = 1 9.61835e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.52 | 6.52 | 6.52 | 0.0 | 80.17 Neigh | 0.64181 | 0.64181 | 0.64181 | 0.0 | 7.89 Comm | 0.273 | 0.273 | 0.273 | 0.0 | 3.36 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Modify | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.02 Other | | 0.6955 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 135 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 : 68405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68405 -379.37265 -379.37265 -223.33358 214.50721 354.18441 -1238.6924 -379.37265 0 68500 -379.37936 -379.37936 -19.088887 -3.4223502 -23.599304 -30.245006 -379.37936 0 68600 -379.37948 -379.37948 -1.0562958 0.55100036 1.4104863 -5.1303739 -379.37948 0 68700 -379.3795 -379.3795 2.1667742 3.0037595 2.3392319 1.1573313 -379.3795 0 68800 -379.3795 -379.3795 -0.059392992 0.8185174 -3.2020403 2.205344 -379.3795 0 68900 -379.3795 -379.3795 -0.59569583 -0.42155654 -0.94488237 -0.42064857 -379.3795 0 69000 -379.3795 -379.3795 0.038144351 0.003416871 0.098640084 0.012376099 -379.3795 0 69100 -379.3795 -379.3795 -0.0030001305 -0.0038757168 -0.0015303656 -0.003594309 -379.3795 0 69178 -379.3795 -379.3795 -1.9683792e-05 2.54978e-05 0.00038072324 -0.00046527241 -379.3795 0 Loop time of 7.37032 on 1 procs for 773 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 = -379.372647759 -379.379497479 -379.379497479 Force two-norm initial, final = 1.22166 5.33635e-07 Force max component initial, final = 1.09344 4.10815e-07 Final line search alpha, max atom move = 1 4.10815e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.441 | 5.441 | 5.441 | 0.0 | 73.82 Neigh | 1.0826 | 1.0826 | 1.0826 | 0.0 | 14.69 Comm | 0.2352 | 0.2352 | 0.2352 | 0.0 | 3.19 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.24 Other | | 0.5933 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 225 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69178 -379.51782 -379.51782 -183.32611 73.981716 425.68898 -1049.649 -379.51782 0 69200 -379.52215 -379.52215 -27.987099 10.628977 -8.2396052 -86.350668 -379.52215 0 69300 -379.52309 -379.52309 -1.1662978 -1.7979429 -10.455178 8.7542273 -379.52309 0 69400 -379.52315 -379.52315 -1.6399324 -1.3039386 -0.13605797 -3.4798007 -379.52315 0 69500 -379.52315 -379.52315 0.19966603 -0.11453892 0.57956744 0.13396955 -379.52315 0 69600 -379.52315 -379.52315 -0.28212001 -0.26524376 0.019677037 -0.6007933 -379.52315 0 69700 -379.52315 -379.52315 -0.16784024 0.14515103 -0.32744876 -0.32122298 -379.52315 0 69800 -379.52315 -379.52315 -0.030679957 -0.071389857 -0.047103768 0.026453753 -379.52315 0 69900 -379.52315 -379.52315 0.11189125 0.14008682 0.10606403 0.089522897 -379.52315 0 69960 -379.52315 -379.52315 0.00021622056 0.00021790294 0.00085294749 -0.00042218876 -379.52315 0 Loop time of 7.36639 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.517820609 -379.523153639 -379.523153639 Force two-norm initial, final = 1.06277 2.0541e-06 Force max component initial, final = 0.926318 7.52446e-07 Final line search alpha, max atom move = 1 7.52446e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7915 | 5.7915 | 5.7915 | 0.0 | 78.62 Neigh | 0.82112 | 0.82112 | 0.82112 | 0.0 | 11.15 Comm | 0.2383 | 0.2383 | 0.2383 | 0.0 | 3.23 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.034233 | 0.034233 | 0.034233 | 0.0 | 0.46 Other | | 0.4809 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 208 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69960 -379.63403 -379.63403 -129.00734 -87.559084 497.35715 -796.8201 -379.63403 0 70000 -379.63714 -379.63714 -39.244481 -17.518362 -130.61958 30.404496 -379.63714 0 70100 -379.63738 -379.63738 29.0521 28.576311 28.010853 30.569135 -379.63738 0 70200 -379.63742 -379.63742 -0.73392811 0.17973123 -0.90802917 -1.4734864 -379.63742 0 70300 -379.63742 -379.63742 1.306489 1.8691333 0.62118587 1.4291479 -379.63742 0 70400 -379.63742 -379.63742 -0.0045142605 -0.033858039 0.012474769 0.007840488 -379.63742 0 70500 -379.63742 -379.63742 -0.0027341579 0.02136771 -0.01251521 -0.017054973 -379.63742 0 70587 -379.63742 -379.63742 4.1312631e-05 9.9006465e-05 0.00017162889 -0.00014669746 -379.63742 0 Loop time of 6.12564 on 1 procs for 627 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 = -379.634032771 -379.637417587 -379.637417587 Force two-norm initial, final = 0.88007 2.37278e-07 Force max component initial, final = 0.703043 1.51371e-07 Final line search alpha, max atom move = 1 1.51371e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5077 | 4.5077 | 4.5077 | 0.0 | 73.59 Neigh | 0.7818 | 0.7818 | 0.7818 | 0.0 | 12.76 Comm | 0.26712 | 0.26712 | 0.26712 | 0.0 | 4.36 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.017579 | 0.017579 | 0.017579 | 0.0 | 0.29 Other | | 0.5512 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 210 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70587 -379.71463 -379.71463 -64.357801 -254.69435 562.02486 -500.4039 -379.71463 0 70600 -379.71596 -379.71596 13.723054 -20.23268 -43.766606 105.16845 -379.71596 0 70700 -379.71619 -379.71619 9.2183966 11.184417 11.685778 4.7849946 -379.71619 0 70800 -379.71621 -379.71621 0.4963536 -0.59628139 1.6226607 0.46268152 -379.71621 0 70900 -379.71621 -379.71621 0.097957121 0.73575132 0.92029003 -1.36217 -379.71621 0 71000 -379.71621 -379.71621 0.1046997 -0.36782771 0.10709203 0.57483479 -379.71621 0 71100 -379.71621 -379.71621 -0.0016823838 -0.030052007 0.065424618 -0.040419763 -379.71621 0 71200 -379.71621 -379.71621 0.00383907 0.031586641 -0.009738835 -0.010330595 -379.71621 0 71300 -379.71621 -379.71621 -0.0022870219 0.0052075447 0.0064414366 -0.018510047 -379.71621 0 71310 -379.71621 -379.71621 0.00042145366 -0.034140523 -0.021414246 0.05681913 -379.71621 0 Loop time of 6.46471 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71462576 -379.716208101 -379.716208101 Force two-norm initial, final = 0.729398 6.1642e-05 Force max component initial, final = 0.4958 5.01312e-05 Final line search alpha, max atom move = 1 5.01312e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0765 | 5.0765 | 5.0765 | 0.0 | 78.53 Neigh | 0.50725 | 0.50725 | 0.50725 | 0.0 | 7.85 Comm | 0.274 | 0.274 | 0.274 | 0.0 | 4.24 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.017836 | 0.017836 | 0.017836 | 0.0 | 0.28 Other | | 0.5888 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 120 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 : 71310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71310 -379.75926 -379.75926 139.45122 -144.49726 637.4353 -74.584386 -379.75926 0 71400 -379.75966 -379.75966 0.14452429 -0.21188548 0.11668059 0.52877778 -379.75966 0 71500 -379.75966 -379.75966 0.026586296 -0.050083379 0.098327556 0.03151471 -379.75966 0 71600 -379.75966 -379.75966 0.057304647 0.040965161 0.062012452 0.068936328 -379.75966 0 71634 -379.75966 -379.75966 0.0037976395 0.008987847 0.010311986 -0.0079069141 -379.75966 0 Loop time of 2.83028 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.759262818 -379.759661073 -379.759661073 Force two-norm initial, final = 0.589626 1.53396e-05 Force max component initial, final = 0.562295 9.09463e-06 Final line search alpha, max atom move = 1 9.09463e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2941 | 2.2941 | 2.2941 | 0.0 | 81.06 Neigh | 0.11325 | 0.11325 | 0.11325 | 0.0 | 4.00 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 3.56 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.02 Other | | 0.3214 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 71634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71634 -379.77146 -379.77146 121.93389 -303.10777 648.29491 20.614538 -379.77146 0 71700 -379.7716 -379.7716 0.089358177 -0.87254044 5.1373756 -3.9967606 -379.7716 0 71800 -379.7716 -379.7716 -0.00029365594 -0.0094812109 0.0071834948 0.0014167483 -379.7716 0 71900 -379.7716 -379.7716 -1.1258823e-05 -1.5862295e-05 -2.2348801e-05 4.4346267e-06 -379.7716 0 72000 -379.7716 -379.7716 -1.0831761e-06 -1.3839167e-06 -8.0312696e-07 -1.0624845e-06 -379.7716 0 72095 -379.7716 -379.7716 -7.6536535e-08 1.346091e-08 -1.5774295e-07 -8.5327568e-08 -379.7716 0 Loop time of 3.78959 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.771461053 -379.771598399 -379.771598399 Force two-norm initial, final = 0.632102 1.59507e-10 Force max component initial, final = 0.571932 1.3913e-10 Final line search alpha, max atom move = 1 1.3913e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.348 | 3.348 | 3.348 | 0.0 | 88.35 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.56 Comm | 0.089668 | 0.089668 | 0.089668 | 0.0 | 2.37 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.03 Other | | 0.3294 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72095 -379.75712 -379.75712 -140.16717 -94.854873 -319.61664 -6.029995 -379.75712 0 72100 -379.75715 -379.75715 13.081689 -36.171685 -17.049394 92.466146 -379.75715 0 72200 -379.75717 -379.75717 -0.51147644 -0.2455112 0.015339078 -1.3042572 -379.75717 0 72300 -379.75717 -379.75717 0.44685838 0.39567764 -0.29720854 1.242106 -379.75717 0 72400 -379.75717 -379.75717 -0.015739673 -0.010475137 -0.028712501 -0.0080313806 -379.75717 0 72500 -379.75717 -379.75717 0.00032507882 0.0001215014 6.118286e-05 0.0007925522 -379.75717 0 72583 -379.75717 -379.75717 -7.1313329e-08 -7.8487783e-08 -7.693292e-08 -5.8519284e-08 -379.75717 0 Loop time of 4.03728 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.757117371 -379.757167739 -379.757167739 Force two-norm initial, final = 0.295427 1.52889e-10 Force max component initial, final = 0.281994 6.92417e-11 Final line search alpha, max atom move = 1 6.92417e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2976 | 3.2976 | 3.2976 | 0.0 | 81.68 Neigh | 0.0084124 | 0.0084124 | 0.0084124 | 0.0 | 0.21 Comm | 0.21332 | 0.21332 | 0.21332 | 0.0 | 5.28 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.017379 | 0.017379 | 0.017379 | 0.0 | 0.43 Other | | 0.5004 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72583 -379.73985 -379.73985 -160.82808 -771.91883 436.19848 -146.76388 -379.73985 0 72600 -379.74009 -379.74009 1.4581678 4.7836711 1.2434105 -1.6525783 -379.74009 0 72700 -379.7401 -379.7401 -3.1626521 2.7994223 -7.0858903 -5.2014883 -379.7401 0 72800 -379.7401 -379.7401 -0.86929885 -0.98423549 -1.4298954 -0.19376564 -379.7401 0 72900 -379.7401 -379.7401 -0.0040052472 -0.014369534 -0.0051373373 0.0074911299 -379.7401 0 73000 -379.7401 -379.7401 0.00017016117 0.00031235692 -0.00071516248 0.00091328909 -379.7401 0 73100 -379.7401 -379.7401 3.538167e-08 -4.3259648e-07 -4.847417e-07 1.0234832e-06 -379.7401 0 73200 -379.7401 -379.7401 4.2009702e-09 -5.3598456e-08 2.3585902e-08 4.2615465e-08 -379.7401 0 73257 -379.7401 -379.7401 2.8543977e-09 1.0031289e-09 3.4461822e-09 4.113882e-09 -379.7401 0 Loop time of 5.62091 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.739847887 -379.740097719 -379.740097719 Force two-norm initial, final = 0.793953 5.8574e-12 Force max component initial, final = 0.680985 3.62895e-12 Final line search alpha, max atom move = 1 3.62895e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6514 | 4.6514 | 4.6514 | 0.0 | 82.75 Neigh | 0.08038 | 0.08038 | 0.08038 | 0.0 | 1.43 Comm | 0.24004 | 0.24004 | 0.24004 | 0.0 | 4.27 Output | 0.016656 | 0.016656 | 0.016656 | 0.0 | 0.30 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.03 Other | | 0.6309 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73257 -379.70239 -379.70239 42.806241 -731.43825 538.22891 321.62806 -379.70239 0 73300 -379.70294 -379.70294 33.438202 -3.532871 23.302 80.545478 -379.70294 0 73400 -379.70297 -379.70297 1.8964432 2.8348433 1.8253036 1.0291827 -379.70297 0 73500 -379.70297 -379.70297 0.47649231 0.83116101 0.33372566 0.26459027 -379.70297 0 73600 -379.70297 -379.70297 0.32936228 1.305812 0.10386713 -0.42159228 -379.70297 0 73700 -379.70297 -379.70297 0.0056213896 0.0057095243 0.0062125573 0.0049420873 -379.70297 0 73780 -379.70297 -379.70297 5.2093941e-05 2.684358e-06 5.1316605e-05 0.00010228086 -379.70297 0 Loop time of 4.5603 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.702388937 -379.702974977 -379.702974977 Force two-norm initial, final = 0.855436 1.15387e-07 Force max component initial, final = 0.645197 9.02129e-08 Final line search alpha, max atom move = 1 9.02129e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7127 | 3.7127 | 3.7127 | 0.0 | 81.41 Neigh | 0.26796 | 0.26796 | 0.26796 | 0.0 | 5.88 Comm | 0.19851 | 0.19851 | 0.19851 | 0.0 | 4.35 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.02 Other | | 0.3798 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73780 -379.65418 -379.65418 -126.8682 -784.9441 417.1279 -12.788405 -379.65418 0 73800 -379.65467 -379.65467 6.96138 -15.988347 27.584641 9.287846 -379.65467 0 73900 -379.65468 -379.65468 -0.1489411 -0.075259169 -0.35496929 -0.016594854 -379.65468 0 74000 -379.65468 -379.65468 0.07664073 0.017779125 0.0035487413 0.20859432 -379.65468 0 74100 -379.65468 -379.65468 0.039565318 0.048618868 0.027194654 0.042882433 -379.65468 0 74200 -379.65468 -379.65468 -0.00053530218 -0.0019796131 0.0022465593 -0.0018728527 -379.65468 0 74215 -379.65468 -379.65468 0.0012861502 0.002224222 0.0017501448 -0.00011591601 -379.65468 0 Loop time of 3.66997 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 = -379.65417537 -379.654677054 -379.654677054 Force two-norm initial, final = 0.792129 2.5348e-06 Force max component initial, final = 0.692416 1.9626e-06 Final line search alpha, max atom move = 1 1.9626e-06 Iterations, force evaluations = 435 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1239 | 3.1239 | 3.1239 | 0.0 | 85.12 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 1.21 Comm | 0.088973 | 0.088973 | 0.088973 | 0.0 | 2.42 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.03 Other | | 0.4114 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74215 -379.60273 -379.60273 45.22446 -645.99777 389.57494 392.09621 -379.60273 0 74300 -379.6035 -379.6035 9.9684985 12.753042 17.538869 -0.38641509 -379.6035 0 74400 -379.60351 -379.60351 -0.72682781 0.027761781 -0.64011806 -1.5681272 -379.60351 0 74500 -379.60351 -379.60351 0.17756004 -0.0029136486 0.059490279 0.47610348 -379.60351 0 74600 -379.60351 -379.60351 -0.027004115 -0.04576939 -0.038141183 0.0028982271 -379.60351 0 74700 -379.60351 -379.60351 -0.00064431317 0.0021370871 -0.0040717335 1.7069106e-06 -379.60351 0 74800 -379.60351 -379.60351 -0.00099289802 -0.00083155794 -0.001428175 -0.00071896114 -379.60351 0 74900 -379.60351 -379.60351 -6.7835756e-07 1.6711509e-06 6.9177387e-07 -4.3979974e-06 -379.60351 0 74994 -379.60351 -379.60351 3.3446295e-08 -3.7793602e-07 3.3809042e-07 1.4018448e-07 -379.60351 0 Loop time of 6.66247 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.602734622 -379.603508517 -379.603508517 Force two-norm initial, final = 0.761586 5.07812e-10 Force max component initial, final = 0.569795 3.33474e-10 Final line search alpha, max atom move = 1 3.33474e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6155 | 5.6155 | 5.6155 | 0.0 | 84.29 Neigh | 0.19211 | 0.19211 | 0.19211 | 0.0 | 2.88 Comm | 0.22761 | 0.22761 | 0.22761 | 0.0 | 3.42 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.03 Other | | 0.6253 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 74994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74994 -379.55524 -379.55524 39.719644 -459.87796 345.39044 233.64645 -379.55524 0 75000 -379.55561 -379.55561 235.07535 551.82113 298.88677 -145.48187 -379.55561 0 75100 -379.5558 -379.5558 5.6431976 5.40362 3.6743493 7.8516235 -379.5558 0 75200 -379.55581 -379.55581 -2.0348735 -4.0742069 -4.0355981 2.0051844 -379.55581 0 75300 -379.55581 -379.55581 -0.094061538 0.097595973 -0.13180154 -0.24797905 -379.55581 0 75400 -379.55581 -379.55581 -0.0034993843 -0.0037023843 -0.010168713 0.0033729441 -379.55581 0 75500 -379.55581 -379.55581 -0.00032007149 0.0015000952 0.00071827637 -0.003178586 -379.55581 0 75600 -379.55581 -379.55581 -0.00015291625 -0.00011557512 5.2424683e-05 -0.0003955983 -379.55581 0 75700 -379.55581 -379.55581 9.6921424e-07 1.6631045e-07 1.1562537e-06 1.5850786e-06 -379.55581 0 75800 -379.55581 -379.55581 -9.7355192e-08 -9.8114745e-08 -6.6919883e-08 -1.2703095e-07 -379.55581 0 75900 -379.55581 -379.55581 -1.8754953e-10 -6.5605584e-09 4.8843737e-09 1.113536e-09 -379.55581 0 75922 -379.55581 -379.55581 -1.6071031e-09 -7.5014175e-10 -1.1641117e-09 -2.9070559e-09 -379.55581 0 Loop time of 7.92092 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.555235665 -379.555807049 -379.555807049 Force two-norm initial, final = 0.5612 3.27818e-12 Force max component initial, final = 0.405645 2.5641e-12 Final line search alpha, max atom move = 1 2.5641e-12 Iterations, force evaluations = 928 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2524 | 6.2524 | 6.2524 | 0.0 | 78.94 Neigh | 0.29321 | 0.29321 | 0.29321 | 0.0 | 3.70 Comm | 0.34571 | 0.34571 | 0.34571 | 0.0 | 4.36 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.01 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.02 Other | | 1.027 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 75922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75922 -379.51762 -379.51762 92.327409 -323.22995 262.0377 338.17449 -379.51762 0 76000 -379.51807 -379.51807 1.6356692 3.6766866 5.8553236 -4.6250026 -379.51807 0 76100 -379.51808 -379.51808 -0.24045732 -0.33990832 1.1133279 -1.4947915 -379.51808 0 76200 -379.51808 -379.51808 1.2695608 1.9338559 0.62483802 1.2499884 -379.51808 0 76300 -379.51808 -379.51808 0.014966955 0.012972253 0.0046962382 0.027232373 -379.51808 0 76396 -379.51808 -379.51808 -0.00020843003 -0.00075923497 0.00023806702 -0.00010412215 -379.51808 0 Loop time of 4.2511 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.517621483 -379.518078319 -379.518078319 Force two-norm initial, final = 0.484276 1.00868e-06 Force max component initial, final = 0.298304 6.69876e-07 Final line search alpha, max atom move = 1 6.69876e-07 Iterations, force evaluations = 474 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4997 | 3.4997 | 3.4997 | 0.0 | 82.32 Neigh | 0.2083 | 0.2083 | 0.2083 | 0.0 | 4.90 Comm | 0.17248 | 0.17248 | 0.17248 | 0.0 | 4.06 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.02 Other | | 0.3695 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 76396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76396 -379.49274 -379.49274 -1.2934333 -326.98765 162.60257 160.50478 -379.49274 0 76400 -379.49282 -379.49282 -239.20742 -177.13448 -207.70919 -332.77858 -379.49282 0 76500 -379.49291 -379.49291 0.41171297 -0.94959188 0.63352753 1.5512033 -379.49291 0 76600 -379.49291 -379.49291 -0.1449168 -0.4915031 -0.13837522 0.19512792 -379.49291 0 76700 -379.49291 -379.49291 -0.026125816 -0.1702984 -0.078979839 0.17090079 -379.49291 0 76800 -379.49291 -379.49291 0.016360313 0.04522219 0.16483029 -0.16097154 -379.49291 0 76867 -379.49291 -379.49291 -0.017631158 -0.022884941 -0.0090211977 -0.020987336 -379.49291 0 Loop time of 4.01988 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.492740314 -379.492914793 -379.492914793 Force two-norm initial, final = 0.357734 3.70578e-05 Force max component initial, final = 0.288456 2.01914e-05 Final line search alpha, max atom move = 1 2.01914e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6504 | 3.6504 | 3.6504 | 0.0 | 90.81 Neigh | 0.15717 | 0.15717 | 0.15717 | 0.0 | 3.91 Comm | 0.075547 | 0.075547 | 0.075547 | 0.0 | 1.88 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.017271 | 0.017271 | 0.017271 | 0.0 | 0.43 Other | | 0.1193 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 76867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76867 -379.48382 -379.48382 15.913311 -89.18441 60.788772 76.135572 -379.48382 0 76900 -379.48385 -379.48385 2.0143962 -0.17532495 5.1792787 1.0392349 -379.48385 0 77000 -379.48385 -379.48385 -0.099237412 -0.12976309 -0.62508269 0.45713354 -379.48385 0 77100 -379.48385 -379.48385 -0.28679871 -0.07175215 0.29721538 -1.0858594 -379.48385 0 77200 -379.48385 -379.48385 0.072432976 0.055369799 0.030801837 0.13112729 -379.48385 0 77300 -379.48385 -379.48385 -0.0036683798 0.012926782 -0.011405045 -0.012526876 -379.48385 0 77400 -379.48385 -379.48385 -0.00029828752 -0.00014785174 -0.0014723374 0.00072532653 -379.48385 0 77448 -379.48385 -379.48385 -0.0017181862 -0.0011688361 -0.0017084151 -0.0022773075 -379.48385 0 Loop time of 4.8739 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.483815521 -379.483848494 -379.483848494 Force two-norm initial, final = 0.1199 3.12195e-06 Force max component initial, final = 0.0786753 2.00893e-06 Final line search alpha, max atom move = 1 2.00893e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5754 | 4.5754 | 4.5754 | 0.0 | 93.88 Neigh | 0.03146 | 0.03146 | 0.03146 | 0.0 | 0.65 Comm | 0.064344 | 0.064344 | 0.064344 | 0.0 | 1.32 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.03 Other | | 0.2012 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 77448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77448 -379.49171 -379.49171 -63.249114 -20.341906 -41.656609 -127.74883 -379.49171 0 77500 -379.49174 -379.49174 -0.68442321 0.30365729 -0.25061742 -2.1063095 -379.49174 0 77600 -379.49174 -379.49174 0.73348056 0.68147466 0.52844445 0.99052257 -379.49174 0 77700 -379.49174 -379.49174 0.089887549 0.22748516 0.10300061 -0.060823117 -379.49174 0 77800 -379.49174 -379.49174 0.29016077 0.92710744 0.18173471 -0.23835984 -379.49174 0 77900 -379.49174 -379.49174 -0.0016453697 -0.0017731926 -0.001375457 -0.0017874594 -379.49174 0 78000 -379.49174 -379.49174 3.5146326e-06 3.7304449e-06 -4.4256063e-06 1.1239059e-05 -379.49174 0 78100 -379.49174 -379.49174 3.3300872e-06 4.788268e-06 2.4444425e-06 2.7575509e-06 -379.49174 0 78161 -379.49174 -379.49174 2.5791308e-08 2.4729821e-08 2.0773606e-08 3.1870497e-08 -379.49174 0 Loop time of 5.96024 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.491708921 -379.491743436 -379.491743436 Force two-norm initial, final = 0.122219 5.90682e-11 Force max component initial, final = 0.112697 2.81152e-11 Final line search alpha, max atom move = 1 2.81152e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1373 | 5.1373 | 5.1373 | 0.0 | 86.19 Neigh | 0.12213 | 0.12213 | 0.12213 | 0.0 | 2.05 Comm | 0.23431 | 0.23431 | 0.23431 | 0.0 | 3.93 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.03 Other | | 0.4647 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 78161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78161 -379.51496 -379.51496 -43.267399 221.66517 -142.6834 -208.78396 -379.51496 0 78200 -379.51511 -379.51511 8.9118537 -16.897118 20.644927 22.987752 -379.51511 0 78300 -379.51512 -379.51512 -0.92402073 -0.78116909 -3.0877884 1.0968953 -379.51512 0 78400 -379.51512 -379.51512 0.56137763 1.4584387 -0.85020695 1.0759011 -379.51512 0 78500 -379.51512 -379.51512 -0.16870926 -0.049759324 -0.23722093 -0.21914753 -379.51512 0 78600 -379.51512 -379.51512 -0.0093570726 -0.0015038976 -0.016970954 -0.0095963661 -379.51512 0 78700 -379.51512 -379.51512 -0.00026660827 0.00015323349 0.00030389455 -0.0012569528 -379.51512 0 78723 -379.51512 -379.51512 8.8663786e-06 9.8206803e-05 -8.6824357e-05 1.521669e-05 -379.51512 0 Loop time of 4.79031 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.514957731 -379.515117686 -379.515117686 Force two-norm initial, final = 0.302522 2.48397e-07 Force max component initial, final = 0.195538 8.66193e-08 Final line search alpha, max atom move = 1 8.66193e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4229 | 4.4229 | 4.4229 | 0.0 | 92.33 Neigh | 0.18581 | 0.18581 | 0.18581 | 0.0 | 3.88 Comm | 0.063929 | 0.063929 | 0.063929 | 0.0 | 1.33 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.02 Other | | 0.1163 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 78723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78723 -379.55136 -379.55136 -89.900323 303.83186 -240.30467 -333.22816 -379.55136 0 78800 -379.55176 -379.55176 -10.304964 -19.31279 -32.261077 20.658976 -379.55176 0 78900 -379.55177 -379.55177 -0.43107023 2.652981 1.6363207 -5.5825124 -379.55177 0 79000 -379.55177 -379.55177 -0.13687047 -0.096964163 -0.086767869 -0.22687937 -379.55177 0 79100 -379.55177 -379.55177 -0.0010005639 -0.0022107006 -0.00087011867 7.9127637e-05 -379.55177 0 79200 -379.55177 -379.55177 -2.4370144e-07 -8.9635879e-08 -3.5863584e-07 -2.8283259e-07 -379.55177 0 79209 -379.55177 -379.55177 3.4544477e-08 2.9288604e-07 4.4766299e-07 -6.369156e-07 -379.55177 0 Loop time of 4.38901 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.551360403 -379.551773102 -379.551773102 Force two-norm initial, final = 0.460929 7.40459e-10 Force max component initial, final = 0.293941 5.61851e-10 Final line search alpha, max atom move = 1 5.61851e-10 Iterations, force evaluations = 486 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6442 | 3.6442 | 3.6442 | 0.0 | 83.03 Neigh | 0.29726 | 0.29726 | 0.29726 | 0.0 | 6.77 Comm | 0.030668 | 0.030668 | 0.030668 | 0.0 | 0.70 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.02 Other | | 0.4156 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 79209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79209 -379.59848 -379.59848 -109.07208 424.69058 -332.46907 -419.43777 -379.59848 0 79300 -379.59915 -379.59915 -0.076214446 5.0619501 -1.2444844 -4.046109 -379.59915 0 79400 -379.59916 -379.59916 -1.1006226 -0.12354658 -0.35594071 -2.8223806 -379.59916 0 79500 -379.59916 -379.59916 0.040136663 0.065835304 0.060123671 -0.0055489853 -379.59916 0 79600 -379.59916 -379.59916 -0.003793498 -0.052309712 0.065073188 -0.02414397 -379.59916 0 79601 -379.59916 -379.59916 -0.00028582114 0.00015502732 -0.00099957875 -1.2912002e-05 -379.59916 0 Loop time of 3.50949 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.598478981 -379.599156557 -379.599156557 Force two-norm initial, final = 0.614944 9.54457e-06 Force max component initial, final = 0.374594 2.35357e-06 Final line search alpha, max atom move = 1 2.35357e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8951 | 2.8951 | 2.8951 | 0.0 | 82.49 Neigh | 0.2363 | 0.2363 | 0.2363 | 0.0 | 6.73 Comm | 0.15484 | 0.15484 | 0.15484 | 0.0 | 4.41 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.02 Other | | 0.2222 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 79601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79601 -379.65037 -379.65037 -92.259341 591.74285 -416.40809 -452.11279 -379.65037 0 79700 -379.65126 -379.65126 4.8707427 2.3718635 4.5838763 7.6564883 -379.65126 0 79800 -379.65127 -379.65127 -0.7412347 -1.1116082 -0.32343551 -0.78866041 -379.65127 0 79900 -379.65127 -379.65127 0.90220745 0.03429708 0.86169585 1.8106294 -379.65127 0 80000 -379.65127 -379.65127 -0.036103168 -0.036473057 -0.040081651 -0.031754794 -379.65127 0 80100 -379.65127 -379.65127 -0.0024242802 -0.0039820773 -0.0010444258 -0.0022463374 -379.65127 0 80148 -379.65127 -379.65127 -0.00017055202 -0.0002276588 -0.00015100319 -0.00013299406 -379.65127 0 Loop time of 4.89607 on 1 procs for 547 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 = -379.65037166 -379.651268526 -379.651268526 Force two-norm initial, final = 0.764226 2.71751e-07 Force max component initial, final = 0.521896 2.007e-07 Final line search alpha, max atom move = 1 2.007e-07 Iterations, force evaluations = 547 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1817 | 4.1817 | 4.1817 | 0.0 | 85.41 Neigh | 0.34343 | 0.34343 | 0.34343 | 0.0 | 7.01 Comm | 0.082893 | 0.082893 | 0.082893 | 0.0 | 1.69 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.03 Other | | 0.2866 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 80148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80148 -379.70048 -379.70048 -134.723 597.91593 -509.88117 -492.20375 -379.70048 0 80200 -379.70145 -379.70145 36.221195 40.60654 -7.0962169 75.153261 -379.70145 0 80300 -379.70152 -379.70152 -2.267818 -0.91223339 -4.0397209 -1.8514998 -379.70152 0 80400 -379.70152 -379.70152 1.3228058 0.5195819 2.0964992 1.3523363 -379.70152 0 80500 -379.70152 -379.70152 0.04319954 0.020351254 -0.001457905 0.11070527 -379.70152 0 80600 -379.70152 -379.70152 -0.0019105395 -0.0020715507 -0.002092819 -0.0015672487 -379.70152 0 80700 -379.70152 -379.70152 -0.00049207767 -0.00082358594 -0.00049398019 -0.00015866688 -379.70152 0 80800 -379.70152 -379.70152 -8.9666179e-08 -9.9782118e-07 1.3088976e-06 -5.8007491e-07 -379.70152 0 80900 -379.70152 -379.70152 6.9320085e-07 6.9702015e-08 1.2239312e-06 7.859694e-07 -379.70152 0 80902 -379.70152 -379.70152 -7.7013684e-09 -2.7566143e-09 -4.3595338e-08 2.3247847e-08 -379.70152 0 Loop time of 6.64269 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.700475715 -379.701521129 -379.701521129 Force two-norm initial, final = 0.828605 1.56126e-10 Force max component initial, final = 0.527283 3.84513e-11 Final line search alpha, max atom move = 1 3.84513e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9835 | 4.9835 | 4.9835 | 0.0 | 75.02 Neigh | 0.35473 | 0.35473 | 0.35473 | 0.0 | 5.34 Comm | 0.40331 | 0.40331 | 0.40331 | 0.0 | 6.07 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.27 Other | | 0.883 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 80902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80902 -379.74213 -379.74213 -119.42952 642.85891 -547.19983 -453.94765 -379.74213 0 81000 -379.7429 -379.7429 -15.616415 -35.641133 -36.279727 25.071614 -379.7429 0 81100 -379.74292 -379.74292 -7.4097033 -10.327977 -10.371961 -1.529172 -379.74292 0 81200 -379.74292 -379.74292 0.029883876 -0.12205432 0.080171487 0.13153446 -379.74292 0 81300 -379.74292 -379.74292 0.021646122 -0.26021457 0.3039487 0.02120424 -379.74292 0 81400 -379.74292 -379.74292 0.0019851729 0.0023878047 0.0027409318 0.00082678207 -379.74292 0 81500 -379.74292 -379.74292 0.00034181684 0.00013479112 0.00058665364 0.00030400576 -379.74292 0 81600 -379.74292 -379.74292 3.1849444e-07 -6.5795547e-07 9.6774371e-07 6.4569507e-07 -379.74292 0 81634 -379.74292 -379.74292 -6.6096069e-07 9.565207e-06 -2.2263526e-05 1.0715437e-05 -379.74292 0 Loop time of 6.76473 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742134717 -379.742918051 -379.742918051 Force two-norm initial, final = 0.852469 2.34391e-08 Force max component initial, final = 0.566838 1.96347e-08 Final line search alpha, max atom move = 1 1.96347e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5684 | 5.5684 | 5.5684 | 0.0 | 82.32 Neigh | 0.63983 | 0.63983 | 0.63983 | 0.0 | 9.46 Comm | 0.17904 | 0.17904 | 0.17904 | 0.0 | 2.65 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Other | | 0.3756 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 150 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 : 81634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81634 -379.76581 -379.76581 -63.925519 657.74172 -598.62812 -250.89015 -379.76581 0 81700 -379.76622 -379.76622 -2.3053214 0.36715818 -8.1627646 0.87964236 -379.76622 0 81800 -379.76623 -379.76623 -1.6597055 -4.5016297 -2.1404617 1.662975 -379.76623 0 81900 -379.76623 -379.76623 0.18580397 0.6095365 1.1132395 -1.1653641 -379.76623 0 82000 -379.76623 -379.76623 -0.11228256 -0.049790989 -0.15438664 -0.13267004 -379.76623 0 82100 -379.76623 -379.76623 -0.1485632 -0.20024389 -0.11051953 -0.13492617 -379.76623 0 82200 -379.76623 -379.76623 -0.081679848 -0.11740125 -0.038416304 -0.089221991 -379.76623 0 82300 -379.76623 -379.76623 -0.079108691 -0.078914425 -0.056082057 -0.10232959 -379.76623 0 82400 -379.76623 -379.76623 -9.2063389e-05 0.001399995 0.0038015552 -0.0054777404 -379.76623 0 82500 -379.76623 -379.76623 7.1388124e-07 6.5181345e-07 3.0719668e-05 -2.9229838e-05 -379.76623 0 82559 -379.76623 -379.76623 -1.0546307e-07 -9.3006907e-06 -5.5880211e-06 1.4572323e-05 -379.76623 0 Loop time of 7.8316 on 1 procs for 925 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.765812132 -379.766233099 -379.766233099 Force two-norm initial, final = 0.817444 1.66384e-08 Force max component initial, final = 0.579909 1.28485e-08 Final line search alpha, max atom move = 1 1.28485e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5761 | 6.5761 | 6.5761 | 0.0 | 83.97 Neigh | 0.13562 | 0.13562 | 0.13562 | 0.0 | 1.73 Comm | 0.31563 | 0.31563 | 0.31563 | 0.0 | 4.03 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.03 Other | | 0.8019 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 82559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82559 -379.76295 -379.76295 29.777149 606.86746 -593.09605 75.56003 -379.76295 0 82600 -379.76317 -379.76317 -19.688806 -14.423614 -10.446332 -34.196472 -379.76317 0 82700 -379.76318 -379.76318 -1.1856304 -2.6238617 0.39890068 -1.3319303 -379.76318 0 82800 -379.76318 -379.76318 -0.71802484 0.65612986 -2.3037723 -0.50643204 -379.76318 0 82900 -379.76318 -379.76318 -0.2726779 -1.1783375 -0.95695356 1.3172574 -379.76318 0 83000 -379.76318 -379.76318 -0.11916575 -0.15488975 -0.03189728 -0.17071022 -379.76318 0 83100 -379.76318 -379.76318 0.0018516804 0.0036426331 0.0018234025 8.900569e-05 -379.76318 0 83200 -379.76318 -379.76318 -0.00027621398 0.0011242229 -0.00075479115 -0.0011980737 -379.76318 0 83236 -379.76318 -379.76318 -3.6383042e-06 -0.00089344446 0.00051904596 0.00036348359 -379.76318 0 Loop time of 6.04746 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.76295189 -379.763180221 -379.763180221 Force two-norm initial, final = 0.751564 1.28258e-06 Force max component initial, final = 0.535029 7.87431e-07 Final line search alpha, max atom move = 1 7.87431e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9316 | 4.9316 | 4.9316 | 0.0 | 81.55 Neigh | 0.42895 | 0.42895 | 0.42895 | 0.0 | 7.09 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 3.32 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.02 Other | | 0.4843 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 94 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 : 83236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83236 -379.72649 -379.72649 112.66005 513.11831 -591.26789 416.12972 -379.72649 0 83300 -379.72711 -379.72711 -20.116414 -3.4325793 3.3486836 -60.265345 -379.72711 0 83400 -379.72715 -379.72715 -0.4814747 -1.462529 6.0785424 -6.0604375 -379.72715 0 83500 -379.72715 -379.72715 0.71269888 0.37469548 0.78196724 0.98143392 -379.72715 0 83600 -379.72715 -379.72715 -0.1766872 -0.13555694 -0.2563013 -0.13820334 -379.72715 0 83700 -379.72715 -379.72715 0.0074570215 0.070814048 0.060551179 -0.10899416 -379.72715 0 83800 -379.72715 -379.72715 -0.004557094 -0.0059814316 -0.016925656 0.0092358054 -379.72715 0 83823 -379.72715 -379.72715 -0.002428162 -0.011068998 0.016306691 -0.012522179 -379.72715 0 Loop time of 5.59259 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.726489931 -379.727150712 -379.727150712 Force two-norm initial, final = 0.788413 2.62289e-05 Force max component initial, final = 0.521287 1.43827e-05 Final line search alpha, max atom move = 1 1.43827e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3564 | 4.3564 | 4.3564 | 0.0 | 77.90 Neigh | 0.61587 | 0.61587 | 0.61587 | 0.0 | 11.01 Comm | 0.20372 | 0.20372 | 0.20372 | 0.0 | 3.64 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.01757 | 0.01757 | 0.01757 | 0.0 | 0.31 Other | | 0.3987 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 146 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83823 -379.65371 -379.65371 153.74878 324.96954 -514.50121 650.778 -379.65371 0 83900 -379.65533 -379.65533 -14.80609 -31.903299 -23.801087 11.286116 -379.65533 0 84000 -379.65538 -379.65538 -1.0919826 -0.98486452 -1.1428258 -1.1482574 -379.65538 0 84100 -379.65538 -379.65538 0.18644126 0.34226528 -1.4076083 1.6246668 -379.65538 0 84200 -379.65538 -379.65538 0.035133492 0.020017344 0.034307592 0.051075541 -379.65538 0 84300 -379.65538 -379.65538 2.9087998e-05 -4.3337469e-06 -7.6806841e-05 0.00016840458 -379.65538 0 84400 -379.65538 -379.65538 3.5102115e-06 1.0794771e-05 -6.5508864e-06 6.2867501e-06 -379.65538 0 84408 -379.65538 -379.65538 8.0693677e-06 1.2839627e-05 1.6992758e-05 -5.6242822e-06 -379.65538 0 Loop time of 5.6296 on 1 procs for 585 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 = -379.653710006 -379.655382106 -379.655382106 Force two-norm initial, final = 0.809678 1.95619e-08 Force max component initial, final = 0.573801 1.49891e-08 Final line search alpha, max atom move = 1 1.49891e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3855 | 4.3855 | 4.3855 | 0.0 | 77.90 Neigh | 0.70704 | 0.70704 | 0.70704 | 0.0 | 12.56 Comm | 0.21323 | 0.21323 | 0.21323 | 0.0 | 3.79 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.02 Other | | 0.3222 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 158 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84408 -379.5442 -379.5442 270.61275 148.46689 -374.19058 1037.5619 -379.5442 0 84500 -379.54759 -379.54759 73.213094 47.411637 2.9903112 169.23733 -379.54759 0 84600 -379.54777 -379.54777 19.956732 25.769169 27.551222 6.5498065 -379.54777 0 84700 -379.54779 -379.54779 -1.3330062 -0.011354893 -0.93311462 -3.0545492 -379.54779 0 84800 -379.5478 -379.5478 0.49185877 0.25243191 1.9805901 -0.75744569 -379.5478 0 84900 -379.5478 -379.5478 0.59054989 0.79178973 0.85572001 0.12413993 -379.5478 0 85000 -379.5478 -379.5478 -0.10392955 -0.074529776 -0.062062251 -0.17519662 -379.5478 0 85100 -379.5478 -379.5478 0.0045579438 -0.0058295884 -0.0051739344 0.024677354 -379.5478 0 85200 -379.5478 -379.5478 1.975725e-05 6.957808e-05 8.3262163e-05 -9.3568493e-05 -379.5478 0 85300 -379.5478 -379.5478 -5.165952e-07 -3.8756713e-07 -7.1239159e-07 -4.4982689e-07 -379.5478 0 85400 -379.5478 -379.5478 -8.6062933e-09 -4.3970878e-08 6.3094575e-09 1.184254e-08 -379.5478 0 85437 -379.5478 -379.5478 4.324255e-09 -7.4685109e-09 1.1839657e-08 8.601619e-09 -379.5478 0 Loop time of 9.83038 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.544201193 -379.547797234 -379.547797234 Force two-norm initial, final = 1.02502 1.46467e-11 Force max component initial, final = 0.914972 1.04447e-11 Final line search alpha, max atom move = 1 1.04447e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5039 | 7.5039 | 7.5039 | 0.0 | 76.33 Neigh | 1.1586 | 1.1586 | 1.1586 | 0.0 | 11.79 Comm | 0.36624 | 0.36624 | 0.36624 | 0.0 | 3.73 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.19 Other | | 0.7827 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 280 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85437 -379.40308 -379.40308 310.88774 -29.896575 -368.93802 1331.4978 -379.40308 0 85500 -379.40845 -379.40845 17.109594 -16.062309 -11.46637 78.857461 -379.40845 0 85600 -379.40874 -379.40874 8.2759947 9.6978792 8.1401498 6.9899553 -379.40874 0 85700 -379.40876 -379.40876 2.8471653 0.22881408 3.6335156 4.6791661 -379.40876 0 85800 -379.40876 -379.40876 -0.085032193 0.021769961 -0.14055433 -0.13631221 -379.40876 0 85900 -379.40876 -379.40876 0.30277459 0.16194258 0.5118724 0.23450879 -379.40876 0 86000 -379.40876 -379.40876 -0.020532015 -0.029750651 0.045123982 -0.076969376 -379.40876 0 86100 -379.40876 -379.40876 -0.00031522127 -0.00038404716 -0.0010819248 0.00052030816 -379.40876 0 86200 -379.40876 -379.40876 3.4231501e-07 0.0005372043 -0.00049095501 -4.5222338e-05 -379.40876 0 86247 -379.40876 -379.40876 5.6034826e-09 1.1439947e-08 2.9423928e-10 5.0762617e-09 -379.40876 0 Loop time of 7.84426 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.403082501 -379.408758984 -379.408758984 Force two-norm initial, final = 1.27601 3.24071e-11 Force max component initial, final = 1.17442 1.00937e-11 Final line search alpha, max atom move = 1 1.00937e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2005 | 6.2005 | 6.2005 | 0.0 | 79.04 Neigh | 0.83012 | 0.83012 | 0.83012 | 0.0 | 10.58 Comm | 0.31987 | 0.31987 | 0.31987 | 0.0 | 4.08 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.23 Other | | 0.4753 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 231 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86247 -379.23904 -379.23904 313.06922 -191.54993 -381.70813 1512.4657 -379.23904 0 86300 -379.24607 -379.24607 27.648632 8.7432602 28.968052 45.234585 -379.24607 0 86400 -379.24634 -379.24634 0.94684134 -17.585414 -0.5490495 20.974987 -379.24634 0 86500 -379.24635 -379.24635 -1.2835489 -0.94954137 -1.6514016 -1.2497038 -379.24635 0 86600 -379.24635 -379.24635 0.18803302 -2.8475683 2.0227856 1.3888817 -379.24635 0 86700 -379.24635 -379.24635 -0.019273539 0.27600385 0.59728016 -0.93110463 -379.24635 0 86800 -379.24635 -379.24635 -0.035498594 0.0013218614 -0.13308094 0.025263298 -379.24635 0 86830 -379.24635 -379.24635 0.0021937126 -0.0040491244 0.012818563 -0.0021883005 -379.24635 0 Loop time of 5.41223 on 1 procs for 583 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.239040394 -379.24634582 -379.24634582 Force two-norm initial, final = 1.45375 1.3178e-05 Force max component initial, final = 1.33436 1.13131e-05 Final line search alpha, max atom move = 1 1.13131e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2615 | 4.2615 | 4.2615 | 0.0 | 78.74 Neigh | 0.57279 | 0.57279 | 0.57279 | 0.0 | 10.58 Comm | 0.20206 | 0.20206 | 0.20206 | 0.0 | 3.73 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.02 Other | | 0.3742 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 86830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86830 -379.06185 -379.06185 415.78838 -300.70491 -310.74856 1858.8186 -379.06185 0 86900 -379.07079 -379.07079 93.724627 110.45498 107.99613 62.722772 -379.07079 0 87000 -379.07119 -379.07119 5.6539441 6.3124683 9.0724928 1.5768711 -379.07119 0 87100 -379.0712 -379.0712 -6.5556236 -6.3832573 -10.631118 -2.6524953 -379.0712 0 87200 -379.0712 -379.0712 -0.018806815 -0.096804079 -0.31216943 0.35255307 -379.0712 0 87300 -379.0712 -379.0712 0.10166665 -0.084887044 0.16568547 0.22420153 -379.0712 0 87400 -379.0712 -379.0712 0.055615716 0.067451737 0.021685604 0.077709807 -379.0712 0 87475 -379.0712 -379.0712 0.00021610782 -0.0018687767 0.014111002 -0.011593902 -379.0712 0 Loop time of 6.12289 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.061851672 -379.071200283 -379.071200283 Force two-norm initial, final = 1.75187 1.88656e-05 Force max component initial, final = 1.64035 1.24575e-05 Final line search alpha, max atom move = 1 1.24575e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6738 | 4.6738 | 4.6738 | 0.0 | 76.33 Neigh | 0.75053 | 0.75053 | 0.75053 | 0.0 | 12.26 Comm | 0.29335 | 0.29335 | 0.29335 | 0.0 | 4.79 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.02 Other | | 0.4035 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 161 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 : 87475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87475 -378.88452 -378.88452 446.43579 -304.67178 -206.49446 1850.4736 -378.88452 0 87500 -378.89342 -378.89342 57.440219 2.7021704 35.340025 134.27846 -378.89342 0 87600 -378.89448 -378.89448 13.640673 36.766994 42.12623 -37.971205 -378.89448 0 87700 -378.89452 -378.89452 -0.2015303 -2.5250242 -0.31673791 2.2371712 -378.89452 0 87800 -378.89452 -378.89452 -3.623001 -5.6347253 -0.85980768 -4.3744702 -378.89452 0 87900 -378.89452 -378.89452 -0.17112454 -0.31717088 -0.31808077 0.12187804 -378.89452 0 88000 -378.89452 -378.89452 0.19649526 0.080185912 0.16473591 0.34456395 -378.89452 0 88093 -378.89452 -378.89452 -0.0050946551 -0.020894969 -0.0043086489 0.0099196522 -378.89452 0 Loop time of 5.60855 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.884522235 -378.894522724 -378.894522724 Force two-norm initial, final = 1.73697 4.48983e-05 Force max component initial, final = 1.63358 1.84573e-05 Final line search alpha, max atom move = 1 1.84573e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4693 | 4.4693 | 4.4693 | 0.0 | 79.69 Neigh | 0.43772 | 0.43772 | 0.43772 | 0.0 | 7.80 Comm | 0.24745 | 0.24745 | 0.24745 | 0.0 | 4.41 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.017677 | 0.017677 | 0.017677 | 0.0 | 0.32 Other | | 0.4361 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 88093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88093 -378.71524 -378.71524 387.44656 -387.06674 -194.95471 1744.3611 -378.71524 0 88100 -378.72156 -378.72156 -792.97262 -450.60258 -1210.5505 -717.76476 -378.72156 0 88200 -378.72378 -378.72378 39.740147 35.758694 18.952892 64.508855 -378.72378 0 88300 -378.72384 -378.72384 0.51369042 1.6898323 -1.956901 1.80814 -378.72384 0 88400 -378.72384 -378.72384 -0.097560537 -0.11673055 -0.25985594 0.083904879 -378.72384 0 88500 -378.72384 -378.72384 0.25833083 0.0057159061 0.37750123 0.39177536 -378.72384 0 88600 -378.72384 -378.72384 0.066897867 0.025910382 0.14229203 0.032491186 -378.72384 0 88700 -378.72384 -378.72384 0.20493213 0.21003077 0.19756488 0.20720073 -378.72384 0 88759 -378.72384 -378.72384 -0.061012746 -0.044816333 -0.067911817 -0.070310088 -378.72384 0 Loop time of 5.94146 on 1 procs for 666 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 = -378.715243598 -378.723841527 -378.723841527 Force two-norm initial, final = 1.65761 0.000128576 Force max component initial, final = 1.54055 6.2084e-05 Final line search alpha, max atom move = 1 6.2084e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9142 | 4.9142 | 4.9142 | 0.0 | 82.71 Neigh | 0.38582 | 0.38582 | 0.38582 | 0.0 | 6.49 Comm | 0.26956 | 0.26956 | 0.26956 | 0.0 | 4.54 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.03 Other | | 0.3701 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88759 -378.55656 -378.55656 344.6338 -463.77519 -109.29659 1606.9732 -378.55656 0 88800 -378.56358 -378.56358 -66.068683 -126.15241 -15.122671 -56.93097 -378.56358 0 88900 -378.56406 -378.56406 15.012454 15.696413 16.010235 13.330713 -378.56406 0 89000 -378.56407 -378.56407 -2.8268286 -8.6289311 3.9625856 -3.8141403 -378.56407 0 89100 -378.56407 -378.56407 0.60003086 0.7986176 0.4036816 0.59779339 -378.56407 0 89200 -378.56407 -378.56407 -0.01744552 0.11465044 -0.13252021 -0.034466789 -378.56407 0 89300 -378.56407 -378.56407 -0.00047405137 0.00051944319 -0.00045350063 -0.0014880967 -378.56407 0 89400 -378.56407 -378.56407 -3.4613497e-06 -1.6890988e-06 -4.0195594e-06 -4.6753908e-06 -378.56407 0 89500 -378.56407 -378.56407 -1.42059e-08 1.3724002e-08 -3.8212027e-08 -1.8129676e-08 -378.56407 0 89560 -378.56407 -378.56407 -1.0234339e-08 -1.6064931e-08 -8.8565754e-09 -5.7815108e-09 -378.56407 0 Loop time of 7.30826 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.556555832 -378.564074885 -378.564074885 Force two-norm initial, final = 1.5464 2.14924e-11 Force max component initial, final = 1.41971 1.42012e-11 Final line search alpha, max atom move = 1 1.42012e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.638 | 5.638 | 5.638 | 0.0 | 77.15 Neigh | 0.70571 | 0.70571 | 0.70571 | 0.0 | 9.66 Comm | 0.21556 | 0.21556 | 0.21556 | 0.0 | 2.95 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.022036 | 0.022036 | 0.022036 | 0.0 | 0.30 Other | | 0.7267 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 158 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 : 89560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89560 -378.4147 -378.4147 384.09186 -352.97466 -26.277316 1531.5276 -378.4147 0 89600 -378.42088 -378.42088 -41.538704 -16.281755 -192.28933 83.95497 -378.42088 0 89700 -378.42123 -378.42123 22.093063 7.1310322 8.5998108 50.548346 -378.42123 0 89800 -378.42126 -378.42126 -0.95216482 -0.27926015 -1.5395655 -1.0376689 -378.42126 0 89900 -378.42126 -378.42126 1.0993854 1.7656961 0.23468778 1.2977723 -378.42126 0 90000 -378.42126 -378.42126 0.017683685 -0.11441567 0.034164444 0.13330228 -378.42126 0 90100 -378.42126 -378.42126 0.024557265 0.0015897477 0.012427959 0.059654088 -378.42126 0 90200 -378.42126 -378.42126 0.0065801773 0.0076817384 0.050887426 -0.038828632 -378.42126 0 90283 -378.42126 -378.42126 -0.028081348 -0.025764798 -0.055193823 -0.0032854241 -378.42126 0 Loop time of 7.33373 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.414697606 -378.421263401 -378.421263401 Force two-norm initial, final = 1.44779 5.43486e-05 Force max component initial, final = 1.35354 4.8793e-05 Final line search alpha, max atom move = 1 4.8793e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8514 | 4.8514 | 4.8514 | 0.0 | 66.15 Neigh | 1.3741 | 1.3741 | 1.3741 | 0.0 | 18.74 Comm | 0.36004 | 0.36004 | 0.36004 | 0.0 | 4.91 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.02 Other | | 0.7463 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 297 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90283 -378.29537 -378.29537 362.45185 -221.44616 -36.914873 1345.7166 -378.29537 0 90300 -378.29943 -378.29943 34.630328 283.30102 3.1446297 -182.55466 -378.29943 0 90400 -378.3001 -378.3001 15.313385 17.40285 2.0424552 26.494848 -378.3001 0 90500 -378.30015 -378.30015 15.176782 -10.276151 20.790921 35.015575 -378.30015 0 90600 -378.30016 -378.30016 0.083975874 0.14411073 0.070495867 0.037321028 -378.30016 0 90700 -378.30016 -378.30016 0.020441743 -0.13423111 0.1358846 0.059671737 -378.30016 0 90800 -378.30016 -378.30016 1.1792058e-05 0.00074993877 0.00024755939 -0.00096212199 -378.30016 0 90822 -378.30016 -378.30016 -3.8832378e-07 5.1564905e-06 -7.5230556e-06 1.2015937e-06 -378.30016 0 Loop time of 5.11938 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.295374692 -378.300160721 -378.300160721 Force two-norm initial, final = 1.25713 4.03491e-08 Force max component initial, final = 1.18979 8.44657e-09 Final line search alpha, max atom move = 1 8.44657e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0767 | 4.0767 | 4.0767 | 0.0 | 79.63 Neigh | 0.62992 | 0.62992 | 0.62992 | 0.0 | 12.30 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 2.43 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.02 Other | | 0.2869 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 140 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 : 90822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90822 -378.1985 -378.1985 245.02325 -338.61745 -27.161964 1100.8492 -378.1985 0 90900 -378.20152 -378.20152 62.1153 81.291768 104.08207 0.9720575 -378.20152 0 91000 -378.20163 -378.20163 -2.868629 -15.707143 21.15337 -14.052114 -378.20163 0 91100 -378.20163 -378.20163 -0.98120913 -0.69707408 1.8757527 -4.1223061 -378.20163 0 91200 -378.20163 -378.20163 1.3046723 0.64650707 1.4232397 1.8442701 -378.20163 0 91300 -378.20163 -378.20163 -0.068121094 0.024347968 -0.084326807 -0.14438444 -378.20163 0 91400 -378.20163 -378.20163 0.025224059 0.015711511 0.026082854 0.033877814 -378.20163 0 91500 -378.20163 -378.20163 -7.1451111e-05 -0.00020205931 -2.072717e-05 8.4331492e-06 -378.20163 0 91600 -378.20163 -378.20163 -5.7013119e-09 -2.0683151e-09 -7.2422716e-09 -7.793349e-09 -378.20163 0 91620 -378.20163 -378.20163 6.2784136e-09 1.2950506e-08 1.5875136e-09 4.2972208e-09 -378.20163 0 Loop time of 7.71942 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 = -378.198495633 -378.201632153 -378.201632153 Force two-norm initial, final = 1.05789 1.35805e-11 Force max component initial, final = 0.973622 1.14581e-11 Final line search alpha, max atom move = 1 1.14581e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6251 | 5.6251 | 5.6251 | 0.0 | 72.87 Neigh | 1.1496 | 1.1496 | 1.1496 | 0.0 | 14.89 Comm | 0.32384 | 0.32384 | 0.32384 | 0.0 | 4.20 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.02 Other | | 0.6188 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 246 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91620 -378.12443 -378.12443 221.98775 -256.14888 -6.2216378 928.33376 -378.12443 0 91700 -378.12643 -378.12643 -41.762695 1.008017 -7.4162772 -118.87983 -378.12643 0 91800 -378.12653 -378.12653 -7.8518765 1.6697722 1.0599338 -26.285336 -378.12653 0 91900 -378.12654 -378.12654 0.14744876 -0.28040315 0.51883854 0.20391089 -378.12654 0 92000 -378.12654 -378.12654 0.052721372 0.027872034 0.019617218 0.11067486 -378.12654 0 92100 -378.12654 -378.12654 -0.018379044 -0.11372291 -0.059495829 0.11808161 -378.12654 0 92200 -378.12654 -378.12654 0.029642553 0.047512647 -0.033219809 0.074634822 -378.12654 0 92300 -378.12654 -378.12654 -0.0052109382 -0.021873391 -0.0019798436 0.0082204198 -378.12654 0 92400 -378.12654 -378.12654 -8.9809553e-05 -5.8978937e-05 -0.00011196273 -9.8486993e-05 -378.12654 0 92500 -378.12654 -378.12654 -8.0198904e-08 -6.7784377e-08 -4.0734681e-08 -1.3207766e-07 -378.12654 0 92579 -378.12654 -378.12654 4.388526e-09 7.4868092e-09 6.8918006e-09 -1.2130318e-09 -378.12654 0 Loop time of 9.24228 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 = -378.124425091 -378.12654008 -378.12654008 Force two-norm initial, final = 0.879769 9.60703e-12 Force max component initial, final = 0.821242 6.62549e-12 Final line search alpha, max atom move = 1 6.62549e-12 Iterations, force evaluations = 959 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8481 | 6.8481 | 6.8481 | 0.0 | 74.10 Neigh | 1.2653 | 1.2653 | 1.2653 | 0.0 | 13.69 Comm | 0.34809 | 0.34809 | 0.34809 | 0.0 | 3.77 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 0.02 Other | | 0.7782 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 294 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92579 -378.07478 -378.07478 125.14969 -199.34721 -34.879078 609.67537 -378.07478 0 92600 -378.07556 -378.07556 62.811206 20.174335 155.33703 12.922254 -378.07556 0 92700 -378.07572 -378.07572 -10.184402 2.9007717 -22.197377 -11.2566 -378.07572 0 92800 -378.07574 -378.07574 5.6964742 3.972984 6.4317078 6.6847306 -378.07574 0 92900 -378.07575 -378.07575 -2.5170672 -0.46291578 -5.6496418 -1.4386441 -378.07575 0 93000 -378.07575 -378.07575 0.068704431 -0.055746611 0.37430131 -0.11244141 -378.07575 0 93037 -378.07575 -378.07575 0.027753105 0.025973136 0.065620312 -0.0083341325 -378.07575 0 Loop time of 4.26156 on 1 procs for 458 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.074778704 -378.075747271 -378.075747271 Force two-norm initial, final = 0.586863 8.48115e-05 Force max component initial, final = 0.539481 5.80735e-05 Final line search alpha, max atom move = 1 5.80735e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3607 | 3.3607 | 3.3607 | 0.0 | 78.86 Neigh | 0.39859 | 0.39859 | 0.39859 | 0.0 | 9.35 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 3.13 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.03 Other | | 0.3674 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 93037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93037 -378.04884 -378.04884 76.837627 -100.50786 -20.327555 351.34829 -378.04884 0 93100 -378.0491 -378.0491 5.9108131 8.5472346 0.26065146 8.9245532 -378.0491 0 93200 -378.04911 -378.04911 0.3822966 -0.63187081 -0.090857279 1.8696179 -378.04911 0 93300 -378.04911 -378.04911 -0.79719988 -0.99597923 -1.0741209 -0.32149946 -378.04911 0 93400 -378.04911 -378.04911 -0.01807175 -0.068384959 0.0076416882 0.0065280213 -378.04911 0 93500 -378.04911 -378.04911 -0.0048718254 0.0014840865 0.0040440255 -0.020143588 -378.04911 0 93600 -378.04911 -378.04911 -0.0075149543 0.0058052659 0.0098687179 -0.038218847 -378.04911 0 93700 -378.04911 -378.04911 -0.0004282506 0.00043362521 5.3596384e-05 -0.0017719734 -378.04911 0 93800 -378.04911 -378.04911 8.2972761e-06 -5.9424393e-06 -6.0746163e-06 3.6908884e-05 -378.04911 0 93900 -378.04911 -378.04911 -3.6560151e-08 -1.5726511e-08 -3.2761052e-08 -6.1192891e-08 -378.04911 0 93928 -378.04911 -378.04911 -2.5469439e-09 -9.4414554e-09 -1.3692074e-09 3.1698311e-09 -378.04911 0 Loop time of 7.46973 on 1 procs for 891 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 = -378.048840176 -378.049113263 -378.049113263 Force two-norm initial, final = 0.333136 9.74304e-12 Force max component initial, final = 0.310948 8.35675e-12 Final line search alpha, max atom move = 1 8.35675e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2105 | 6.2105 | 6.2105 | 0.0 | 83.14 Neigh | 0.22322 | 0.22322 | 0.22322 | 0.0 | 2.99 Comm | 0.27759 | 0.27759 | 0.27759 | 0.0 | 3.72 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.050807 | 0.050807 | 0.050807 | 0.0 | 0.68 Other | | 0.7072 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 93928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93928 -378.04695 -378.04695 28.018518 -4.9000895 -2.0296762 90.985319 -378.04695 0 94000 -378.04699 -378.04699 10.826456 17.476182 8.4111059 6.5920805 -378.04699 0 94100 -378.04699 -378.04699 0.77622805 0.97490915 -2.36014 3.713915 -378.04699 0 94200 -378.04699 -378.04699 -0.030832076 0.27032584 1.1134726 -1.4762946 -378.04699 0 94300 -378.04699 -378.04699 -0.08737036 -0.1041984 -0.036335779 -0.12157691 -378.04699 0 94400 -378.04699 -378.04699 -0.064631265 -0.117615 0.017096731 -0.093375525 -378.04699 0 94495 -378.04699 -378.04699 0.00060859828 0.0049315019 0.00098418085 -0.0040898879 -378.04699 0 Loop time of 4.74727 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.046949583 -378.04699134 -378.04699134 Force two-norm initial, final = 0.0836655 5.82096e-06 Force max component initial, final = 0.0805294 4.3649e-06 Final line search alpha, max atom move = 1 4.3649e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7796 | 3.7796 | 3.7796 | 0.0 | 79.62 Neigh | 0.11596 | 0.11596 | 0.11596 | 0.0 | 2.44 Comm | 0.28373 | 0.28373 | 0.28373 | 0.0 | 5.98 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.03 Other | | 0.5665 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 94495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94495 -378.06919 -378.06919 -67.54455 94.768392 5.2553748 -302.65742 -378.06919 0 94500 -378.06923 -378.06923 313.04448 476.73491 307.07413 155.32438 -378.06923 0 94600 -378.06943 -378.06943 -4.3346443 24.79006 0.3030645 -38.097058 -378.06943 0 94700 -378.06944 -378.06944 -0.41477212 -0.065866538 -1.6818493 0.50339947 -378.06944 0 94800 -378.06945 -378.06945 0.031369669 0.0085392722 0.045448311 0.040121424 -378.06945 0 94900 -378.06945 -378.06945 0.009293714 0.014919892 0.014459582 -0.0014983323 -378.06945 0 95000 -378.06945 -378.06945 9.0521151e-05 6.4757523e-05 0.00020510989 1.6960441e-06 -378.06945 0 95100 -378.06945 -378.06945 8.5280424e-07 8.7431447e-07 1.2858239e-06 3.9827439e-07 -378.06945 0 95200 -378.06945 -378.06945 -1.7193248e-09 -2.4903682e-09 4.3562382e-09 -7.0238444e-09 -378.06945 0 95219 -378.06945 -378.06945 1.3107625e-07 1.8540903e-07 5.945229e-08 1.4836744e-07 -378.06945 0 Loop time of 6.30639 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.069192712 -378.069445038 -378.069445038 Force two-norm initial, final = 0.288285 2.2258e-10 Force max component initial, final = 0.267883 1.64082e-10 Final line search alpha, max atom move = 1 1.64082e-10 Iterations, force evaluations = 724 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 74.79 Neigh | 0.34578 | 0.34578 | 0.34578 | 0.0 | 5.48 Comm | 0.27164 | 0.27164 | 0.27164 | 0.0 | 4.31 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.03 Other | | 0.9702 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 95219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95219 -378.11571 -378.11571 -67.786679 192.6192 24.190156 -420.16939 -378.11571 0 95300 -378.11631 -378.11631 45.33378 38.491574 21.164454 76.345313 -378.11631 0 95400 -378.11633 -378.11633 0.049115097 -0.28527484 1.4005571 -0.96793693 -378.11633 0 95500 -378.11633 -378.11633 -0.065646197 -0.31588526 0.17644297 -0.0574963 -378.11633 0 95600 -378.11633 -378.11633 -0.0015538874 -0.0066058504 0.010187874 -0.0082436858 -378.11633 0 95700 -378.11633 -378.11633 -0.0015452687 -0.001000614 -0.0003338117 -0.0033013805 -378.11633 0 95767 -378.11633 -378.11633 -7.1438755e-06 2.2195569e-06 5.3674872e-06 -2.9018671e-05 -378.11633 0 Loop time of 4.89348 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.115707413 -378.116334064 -378.116334064 Force two-norm initial, final = 0.428373 5.27434e-08 Force max component initial, final = 0.371854 2.56828e-08 Final line search alpha, max atom move = 1 2.56828e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8096 | 3.8096 | 3.8096 | 0.0 | 77.85 Neigh | 0.40216 | 0.40216 | 0.40216 | 0.0 | 8.22 Comm | 0.20216 | 0.20216 | 0.20216 | 0.0 | 4.13 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.01747 | 0.01747 | 0.01747 | 0.0 | 0.36 Other | | 0.4619 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 95767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95767 -378.18644 -378.18644 -234.02969 126.98252 25.160055 -854.23165 -378.18644 0 95800 -378.18808 -378.18808 47.589117 80.381146 52.883875 9.5023292 -378.18808 0 95900 -378.18828 -378.18828 66.503549 35.167342 80.784573 83.558732 -378.18828 0 96000 -378.18829 -378.18829 -7.0252383 -6.5549813 -11.864166 -2.6565672 -378.18829 0 96100 -378.1883 -378.1883 -0.010089459 0.059897862 0.15280338 -0.24296962 -378.1883 0 96200 -378.1883 -378.1883 0.073430747 0.024833789 -0.1119061 0.30736455 -378.1883 0 96300 -378.1883 -378.1883 -0.023799137 -0.11424832 0.032592008 0.010258896 -378.1883 0 96400 -378.1883 -378.1883 -0.095519781 -0.14255173 -0.035529921 -0.10847769 -378.1883 0 96500 -378.1883 -378.1883 0.023179811 -0.067183161 0.0076560036 0.12906659 -378.1883 0 96513 -378.1883 -378.1883 -0.00025870535 0.0024482103 -0.0045122147 0.0012878883 -378.1883 0 Loop time of 6.61615 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 = -378.186442469 -378.188296583 -378.188296583 Force two-norm initial, final = 0.791108 1.53647e-05 Force max component initial, final = 0.755941 3.99221e-06 Final line search alpha, max atom move = 1 3.99221e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4671 | 5.4671 | 5.4671 | 0.0 | 82.63 Neigh | 0.45681 | 0.45681 | 0.45681 | 0.0 | 6.90 Comm | 0.26327 | 0.26327 | 0.26327 | 0.0 | 3.98 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.03 Other | | 0.427 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96513 -378.28234 -378.28234 -282.34669 195.53477 43.248269 -1085.8231 -378.28234 0 96600 -378.2853 -378.2853 -25.582441 -27.450823 -66.853262 17.556762 -378.2853 0 96700 -378.28539 -378.28539 -11.921445 -21.561338 -25.237965 11.034968 -378.28539 0 96800 -378.2854 -378.2854 -4.103356 -0.55034011 -5.0728478 -6.68688 -378.2854 0 96900 -378.2854 -378.2854 0.026852691 0.87317774 -0.57085829 -0.22176137 -378.2854 0 97000 -378.2854 -378.2854 0.00075914801 0.0453873 -0.02993111 -0.013178746 -378.2854 0 97100 -378.2854 -378.2854 -0.0082522117 -0.053259408 0.074327467 -0.045824694 -378.2854 0 97200 -378.2854 -378.2854 -0.0022132271 -0.029053526 -0.013337873 0.035751718 -378.2854 0 97300 -378.2854 -378.2854 -7.7716238e-05 -0.00013751991 -0.00015181051 5.6181708e-05 -378.2854 0 97400 -378.2854 -378.2854 3.4634609e-08 -3.8258891e-07 -4.3233906e-07 9.188318e-07 -378.2854 0 97430 -378.2854 -378.2854 4.3313642e-09 -1.9484563e-08 3.6411719e-08 -3.933063e-09 -378.2854 0 Loop time of 8.14248 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.282338893 -378.285398869 -378.285398869 Force two-norm initial, final = 1.0116 7.20513e-11 Force max component initial, final = 0.960666 3.22056e-11 Final line search alpha, max atom move = 1 3.22056e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.65 | 6.65 | 6.65 | 0.0 | 81.67 Neigh | 0.60535 | 0.60535 | 0.60535 | 0.0 | 7.43 Comm | 0.18853 | 0.18853 | 0.18853 | 0.0 | 2.32 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.22 Other | | 0.6799 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 141 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 : 97430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97430 -378.40187 -378.40187 -231.81187 282.70471 74.978021 -1053.1183 -378.40187 0 97500 -378.40562 -378.40562 -21.095122 -37.130769 -33.923583 7.7689879 -378.40562 0 97600 -378.40578 -378.40578 20.265638 14.328306 37.981579 8.4870284 -378.40578 0 97700 -378.40578 -378.40578 -0.38006627 0.74715788 -0.69621335 -1.1911433 -378.40578 0 97800 -378.40578 -378.40578 0.056498309 -0.45297197 0.1544721 0.46799479 -378.40578 0 97900 -378.40578 -378.40578 -0.0084483673 -0.024494567 0.047993736 -0.048844271 -378.40578 0 98000 -378.40578 -378.40578 -0.00034030237 -0.0031542619 0.0022942328 -0.00016087804 -378.40578 0 98057 -378.40578 -378.40578 0.0001527761 0.00021115529 0.00011271024 0.00013446276 -378.40578 0 Loop time of 5.98068 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.401869583 -378.405784013 -378.405784013 Force two-norm initial, final = 1.01519 2.44293e-07 Force max component initial, final = 0.931436 1.86685e-07 Final line search alpha, max atom move = 1 1.86685e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5017 | 4.5017 | 4.5017 | 0.0 | 75.27 Neigh | 0.71667 | 0.71667 | 0.71667 | 0.0 | 11.98 Comm | 0.25759 | 0.25759 | 0.25759 | 0.0 | 4.31 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.02 Other | | 0.503 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 183 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98057 -378.5423 -378.5423 -247.31834 369.83202 104.01979 -1215.8068 -378.5423 0 98100 -378.54711 -378.54711 83.486246 64.981275 102.18727 83.290191 -378.54711 0 98200 -378.54756 -378.54756 -3.3975845 -0.20573152 -4.5154791 -5.4715428 -378.54756 0 98300 -378.54759 -378.54759 6.9796627 4.9466329 6.8361538 9.1562014 -378.54759 0 98400 -378.5476 -378.5476 -0.065198266 1.0160712 0.42741112 -1.6390771 -378.5476 0 98500 -378.5476 -378.5476 0.068171898 -0.0017850102 0.03541474 0.17088596 -378.5476 0 98600 -378.5476 -378.5476 0.030378278 0.17885715 0.050227803 -0.13795012 -378.5476 0 98700 -378.5476 -378.5476 0.00039305404 0.00028668358 0.00024698534 0.0006454932 -378.5476 0 98800 -378.5476 -378.5476 1.2333849e-07 2.0211805e-06 -2.2716492e-06 6.204841e-07 -378.5476 0 98900 -378.5476 -378.5476 -3.8290877e-09 -5.5983678e-08 -9.6409525e-09 5.4137368e-08 -378.5476 0 98925 -378.5476 -378.5476 -6.6978613e-09 -1.0976531e-08 -1.2079592e-08 2.9625392e-09 -378.5476 0 Loop time of 7.99487 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.542296412 -378.54759815 -378.54759815 Force two-norm initial, final = 1.18234 1.70622e-11 Force max component initial, final = 1.075 1.06777e-11 Final line search alpha, max atom move = 1 1.06777e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3352 | 6.3352 | 6.3352 | 0.0 | 79.24 Neigh | 0.68612 | 0.68612 | 0.68612 | 0.0 | 8.58 Comm | 0.31193 | 0.31193 | 0.31193 | 0.0 | 3.90 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.03 Other | | 0.6592 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 180 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98925 -378.69991 -378.69991 -252.27367 425.14905 98.736641 -1280.7067 -378.69991 0 99000 -378.70617 -378.70617 21.821309 15.145557 -2.5036418 52.822013 -378.70617 0 99100 -378.70639 -378.70639 16.591014 28.340399 6.288318 15.144325 -378.70639 0 99200 -378.7064 -378.7064 -1.57896 -1.8110569 -2.1352602 -0.79056278 -378.7064 0 99300 -378.7064 -378.7064 0.11435152 0.085622481 0.11881043 0.13862166 -378.7064 0 99389 -378.7064 -378.7064 0.0020573176 0.0013460706 0.011211022 -0.0063851402 -378.7064 0 Loop time of 4.62741 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.699907906 -378.706395936 -378.706395936 Force two-norm initial, final = 1.25977 2.92043e-05 Force max component initial, final = 1.13201 9.90677e-06 Final line search alpha, max atom move = 1 9.90677e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4598 | 3.4598 | 3.4598 | 0.0 | 74.77 Neigh | 0.75937 | 0.75937 | 0.75937 | 0.0 | 16.41 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 2.92 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Other | | 0.272 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 170 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 : 99389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99389 -378.86901 -378.86901 -292.33173 433.13261 173.56009 -1483.6879 -378.86901 0 99400 -378.87411 -378.87411 -100.30622 98.986729 69.913814 -469.81919 -378.87411 0 99500 -378.87646 -378.87646 -34.998238 -58.897781 -25.246876 -20.850058 -378.87646 0 99600 -378.87658 -378.87658 -32.705697 -39.701936 -19.816974 -38.598182 -378.87658 0 99700 -378.87659 -378.87659 -2.6218361 3.1384123 -3.4315517 -7.5723689 -378.87659 0 99800 -378.87659 -378.87659 0.17823807 0.16200429 0.2302557 0.14245422 -378.87659 0 99900 -378.87659 -378.87659 -0.010196025 -0.067965846 0.083599381 -0.046221609 -378.87659 0 99902 -378.87659 -378.87659 -0.0014840469 0.029311805 -0.0024720821 -0.031291864 -378.87659 0 Loop time of 5.48673 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.869009692 -378.876594797 -378.876594797 Force two-norm initial, final = 1.43891 4.49179e-05 Force max component initial, final = 1.311 2.76552e-05 Final line search alpha, max atom move = 1 2.76552e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.693 | 3.693 | 3.693 | 0.0 | 67.31 Neigh | 1.2577 | 1.2577 | 1.2577 | 0.0 | 22.92 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 2.33 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.02 Other | | 0.4067 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 263 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99902 -379.04404 -379.04404 -273.60785 379.94653 183.83465 -1384.6047 -379.04404 0 100000 -379.05177 -379.05177 90.793404 74.426428 70.406717 127.54707 -379.05177 0 100100 -379.05191 -379.05191 -1.8806878 -2.6960472 -2.0104576 -0.93555853 -379.05191 0 100200 -379.05191 -379.05191 -0.48672114 0.04729602 -2.4802662 0.97280679 -379.05191 0 100300 -379.05191 -379.05191 0.95424019 0.50314379 0.36267751 1.9968993 -379.05191 0 100400 -379.05191 -379.05191 -0.06581688 -0.78956574 -0.47081318 1.0629283 -379.05191 0 100500 -379.05191 -379.05191 0.10189991 0.087555593 0.086142616 0.13200152 -379.05191 0 100569 -379.05191 -379.05191 -0.035036218 -0.057057998 -0.049627407 0.0015767523 -379.05191 0 Loop time of 6.18541 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 = -379.044041975 -379.051912103 -379.051912103 Force two-norm initial, final = 1.35035 8.55193e-05 Force max component initial, final = 1.22302 5.03703e-05 Final line search alpha, max atom move = 1 5.03703e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6343 | 4.6343 | 4.6343 | 0.0 | 74.92 Neigh | 0.68636 | 0.68636 | 0.68636 | 0.0 | 11.10 Comm | 0.39968 | 0.39968 | 0.39968 | 0.0 | 6.46 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.02 Other | | 0.4633 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 155 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 : 100569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100569 -379.21745 -379.21745 -266.16023 304.12037 237.39417 -1339.9952 -379.21745 0 100600 -379.22389 -379.22389 -309.33615 -298.38664 -266.36213 -363.25967 -379.22389 0 100700 -379.22493 -379.22493 50.443671 57.358367 16.539484 77.43316 -379.22493 0 100800 -379.22501 -379.22501 0.5491139 3.9938869 1.3404721 -3.6870173 -379.22501 0 100900 -379.22501 -379.22501 -1.3574738 -1.9839466 -1.0964362 -0.99203855 -379.22501 0 101000 -379.22501 -379.22501 0.081507334 -0.35249799 0.13856372 0.45845627 -379.22501 0 101100 -379.22501 -379.22501 0.006135631 -0.0067042635 0.013822496 0.011288661 -379.22501 0 101148 -379.22501 -379.22501 -0.000286158 -0.00056379138 -0.0019101252 0.0016154426 -379.22501 0 Loop time of 5.83191 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 = -379.217446467 -379.225010874 -379.225010874 Force two-norm initial, final = 1.30344 3.15757e-06 Force max component initial, final = 1.18321 1.68608e-06 Final line search alpha, max atom move = 1 1.68608e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.148 | 4.148 | 4.148 | 0.0 | 71.13 Neigh | 0.94106 | 0.94106 | 0.94106 | 0.0 | 16.14 Comm | 0.29066 | 0.29066 | 0.29066 | 0.0 | 4.98 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.02 Other | | 0.4506 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 230 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101148 -379.3796 -379.3796 -217.51539 213.67091 345.48025 -1211.6973 -379.3796 0 101200 -379.38562 -379.38562 -117.98272 -109.22345 -21.519393 -223.2053 -379.38562 0 101300 -379.38611 -379.38611 5.4052931 32.767928 -0.62958007 -15.922468 -379.38611 0 101400 -379.38619 -379.38619 3.8042608 8.9678978 3.6496969 -1.2048122 -379.38619 0 101500 -379.38621 -379.38621 1.5287738 4.285668 0.42271817 -0.12206485 -379.38621 0 101600 -379.38622 -379.38622 0.51152861 5.097791 -2.9262247 -0.63698056 -379.38622 0 101700 -379.38622 -379.38622 0.0084586809 0.039061245 0.24260913 -0.25629433 -379.38622 0 101800 -379.38622 -379.38622 -0.0029039064 0.004487052 -0.011615975 -0.0015827961 -379.38622 0 101844 -379.38622 -379.38622 -0.0012381038 0.0031775522 -0.0017481325 -0.0051437309 -379.38622 0 Loop time of 6.89809 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.37960009 -379.386220603 -379.386220603 Force two-norm initial, final = 1.19587 6.28338e-06 Force max component initial, final = 1.06959 4.54166e-06 Final line search alpha, max atom move = 1 4.54166e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7312 | 4.7312 | 4.7312 | 0.0 | 68.59 Neigh | 1.0813 | 1.0813 | 1.0813 | 0.0 | 15.68 Comm | 0.38783 | 0.38783 | 0.38783 | 0.0 | 5.62 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.017799 | 0.017799 | 0.017799 | 0.0 | 0.26 Other | | 0.6796 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 254 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101844 -379.52142 -379.52142 -105.85089 86.245622 426.60091 -830.39921 -379.52142 0 101900 -379.52562 -379.52562 -8.1690628 -20.601144 -90.092418 86.186373 -379.52562 0 102000 -379.52576 -379.52576 -4.8103644 -5.0616938 -8.28113 -1.0882693 -379.52576 0 102100 -379.52577 -379.52577 -0.26359129 1.5089767 -1.2264736 -1.073277 -379.52577 0 102200 -379.52577 -379.52577 0.33854545 0.76050242 0.20250677 0.052627156 -379.52577 0 102300 -379.52577 -379.52577 -0.11103731 -0.16727546 -0.17842687 0.012590399 -379.52577 0 102400 -379.52577 -379.52577 0.10422187 0.054800712 0.045790796 0.21207409 -379.52577 0 102500 -379.52577 -379.52577 0.0022839237 0.011848511 -0.0022178613 -0.0027788783 -379.52577 0 102600 -379.52577 -379.52577 3.294564e-07 -3.7655675e-08 7.3378642e-07 2.9223845e-07 -379.52577 0 102700 -379.52577 -379.52577 2.8886766e-08 -1.0100485e-08 9.5699698e-08 1.0610838e-09 -379.52577 0 102800 -379.52577 -379.52577 1.1955123e-09 1.0563897e-09 1.4896613e-09 1.0404858e-09 -379.52577 0 102816 -379.52577 -379.52577 3.9934054e-09 7.2029036e-09 4.2786794e-09 4.9863328e-10 -379.52577 0 Loop time of 8.63386 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.521418223 -379.525772586 -379.525772586 Force two-norm initial, final = 0.895008 7.67537e-12 Force max component initial, final = 0.732782 6.35474e-12 Final line search alpha, max atom move = 1 6.35474e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0221 | 7.0221 | 7.0221 | 0.0 | 81.33 Neigh | 0.62429 | 0.62429 | 0.62429 | 0.0 | 7.23 Comm | 0.29697 | 0.29697 | 0.29697 | 0.0 | 3.44 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.018387 | 0.018387 | 0.018387 | 0.0 | 0.21 Other | | 0.6718 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 144 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 : 102816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102816 -379.63248 -379.63248 -121.48097 -89.664534 486.30451 -761.08288 -379.63248 0 102900 -379.63544 -379.63544 32.753032 36.487053 37.227295 24.544748 -379.63544 0 103000 -379.6355 -379.6355 -1.7560825 -0.68914946 -2.7235196 -1.8555784 -379.6355 0 103100 -379.6355 -379.6355 0.64519012 3.2449926 -2.8622154 1.5527932 -379.6355 0 103200 -379.6355 -379.6355 1.7457309 1.6496044 1.5463333 2.0412549 -379.6355 0 103300 -379.6355 -379.6355 0.014900202 -0.11109589 -0.00088226627 0.15667877 -379.6355 0 103400 -379.6355 -379.6355 -0.55741904 -0.6980462 -0.52154941 -0.4526615 -379.6355 0 103500 -379.6355 -379.6355 -0.053494497 -0.11906591 -0.061652501 0.020234918 -379.6355 0 103600 -379.6355 -379.6355 0.020888543 0.0085592031 -0.016667981 0.070774406 -379.6355 0 103700 -379.6355 -379.6355 0.056880276 0.047708711 0.068949768 0.053982348 -379.6355 0 103740 -379.6355 -379.6355 0.027580127 0.040587713 0.038625014 0.003527653 -379.6355 0 Loop time of 8.2264 on 1 procs for 924 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 = -379.63248229 -379.635504769 -379.635504769 Force two-norm initial, final = 0.846961 6.26717e-05 Force max component initial, final = 0.67151 3.58082e-05 Final line search alpha, max atom move = 1 3.58082e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5629 | 6.5629 | 6.5629 | 0.0 | 79.78 Neigh | 0.56149 | 0.56149 | 0.56149 | 0.0 | 6.83 Comm | 0.32226 | 0.32226 | 0.32226 | 0.0 | 3.92 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.02 Other | | 0.7774 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 142 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 : 103740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103740 -379.70819 -379.70819 -128.10219 -197.28875 419.85399 -606.8718 -379.70819 0 103800 -379.70972 -379.70972 -14.315981 2.7648973 6.1958934 -51.908733 -379.70972 0 103900 -379.7098 -379.7098 24.376089 27.691653 15.926718 29.509897 -379.7098 0 104000 -379.70981 -379.70981 -4.4321619 -5.1678243 -7.4815201 -0.64714121 -379.70981 0 104100 -379.70981 -379.70981 -0.11816622 -0.006920823 0.88302036 -1.2305982 -379.70981 0 104200 -379.70981 -379.70981 -0.0033688616 -0.011750741 0.0083047631 -0.006660607 -379.70981 0 104300 -379.70981 -379.70981 -0.0030375582 0.025373188 -0.0011834068 -0.033302456 -379.70981 0 104303 -379.70981 -379.70981 0.012454397 0.0048059347 0.027836797 0.0047204581 -379.70981 0 Loop time of 5.50617 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.708190537 -379.70980661 -379.70980661 Force two-norm initial, final = 0.701988 2.63495e-05 Force max component initial, final = 0.535393 2.45503e-05 Final line search alpha, max atom move = 1 2.45503e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1119 | 4.1119 | 4.1119 | 0.0 | 74.68 Neigh | 0.79731 | 0.79731 | 0.79731 | 0.0 | 14.48 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 3.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.39 Other | | 0.3781 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 190 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104303 -379.74839 -379.74839 99.580209 -230.9396 616.80963 -87.129397 -379.74839 0 104400 -379.74876 -379.74876 -2.8084805 1.8932629 5.8541796 -16.172884 -379.74876 0 104500 -379.74877 -379.74877 0.43806885 -0.51214672 -0.43644496 2.2627982 -379.74877 0 104600 -379.74877 -379.74877 -0.61413692 0.80683233 1.0228714 -3.6721145 -379.74877 0 104700 -379.74877 -379.74877 0.077749889 -0.15583226 0.17961932 0.20946261 -379.74877 0 104800 -379.74877 -379.74877 0.18951288 0.047821388 0.27199754 0.24871971 -379.74877 0 104900 -379.74877 -379.74877 -0.003310828 -0.027718525 0.066047098 -0.048261057 -379.74877 0 105000 -379.74877 -379.74877 -0.014476314 -0.019594481 -0.0080933079 -0.015741152 -379.74877 0 105100 -379.74877 -379.74877 0.00015444325 0.00013824095 0.00015306976 0.00017201905 -379.74877 0 105200 -379.74877 -379.74877 8.8806986e-10 -1.0165921e-08 -1.464983e-09 1.4295113e-08 -379.74877 0 105300 -379.74877 -379.74877 -3.3742957e-09 -6.6930092e-09 -1.0414143e-09 -2.3884636e-09 -379.74877 0 105305 -379.74877 -379.74877 9.6595557e-10 3.8689442e-10 7.2959885e-10 1.7813734e-09 -379.74877 0 Loop time of 8.57879 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.748392659 -379.74877236 -379.74877236 Force two-norm initial, final = 0.593558 2.61912e-12 Force max component initial, final = 0.544106 1.57157e-12 Final line search alpha, max atom move = 1 1.57157e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2533 | 7.2533 | 7.2533 | 0.0 | 84.55 Neigh | 0.36151 | 0.36151 | 0.36151 | 0.0 | 4.21 Comm | 0.28595 | 0.28595 | 0.28595 | 0.0 | 3.33 Output | 0.016655 | 0.016655 | 0.016655 | 0.0 | 0.19 Modify | 0.018397 | 0.018397 | 0.018397 | 0.0 | 0.21 Other | | 0.643 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 105305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105305 -379.75691 -379.75691 56.232585 -386.73548 562.26845 -6.8352179 -379.75691 0 105400 -379.75704 -379.75704 -1.2639664 -1.0633048 -0.11414579 -2.6144486 -379.75704 0 105500 -379.75704 -379.75704 1.1019082 1.5259395 0.15001514 1.62977 -379.75704 0 105600 -379.75704 -379.75704 0.020504503 0.027578405 -0.0011141529 0.035049257 -379.75704 0 105700 -379.75704 -379.75704 -1.1838936e-06 -3.0559318e-05 3.2984664e-05 -5.9770274e-06 -379.75704 0 105722 -379.75704 -379.75704 6.3970114e-07 -2.3455402e-06 -2.9311426e-06 7.1957862e-06 -379.75704 0 Loop time of 3.52123 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.756905164 -379.757041731 -379.757041731 Force two-norm initial, final = 0.602403 2.30838e-08 Force max component initial, final = 0.496012 6.34819e-09 Final line search alpha, max atom move = 1 6.34819e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1847 | 3.1847 | 3.1847 | 0.0 | 90.44 Neigh | 0.086037 | 0.086037 | 0.086037 | 0.0 | 2.44 Comm | 0.03964 | 0.03964 | 0.03964 | 0.0 | 1.13 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.03 Other | | 0.2098 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 105722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105722 -379.73409 -379.73409 -54.951717 -111.25219 -188.81464 135.21168 -379.73409 0 105800 -379.7342 -379.7342 0.89130004 0.26623217 3.8962013 -1.4885333 -379.7342 0 105900 -379.73421 -379.73421 -0.65259006 0.18372756 -0.61998158 -1.5215161 -379.73421 0 106000 -379.73421 -379.73421 -0.039751517 -0.17938579 -0.067174347 0.12730558 -379.73421 0 106086 -379.73421 -379.73421 0.038341942 0.065161175 0.013844166 0.036020485 -379.73421 0 Loop time of 3.13091 on 1 procs for 364 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 = -379.734087442 -379.734207382 -379.734207382 Force two-norm initial, final = 0.233683 7.60822e-05 Force max component initial, final = 0.166572 5.74845e-05 Final line search alpha, max atom move = 1 5.74845e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.866 | 2.866 | 2.866 | 0.0 | 91.54 Neigh | 0.12285 | 0.12285 | 0.12285 | 0.0 | 3.92 Comm | 0.053745 | 0.053745 | 0.053745 | 0.0 | 1.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Other | | 0.08742 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106086 -379.7121 -379.7121 -58.491707 -667.55185 523.23516 -31.158431 -379.7121 0 106100 -379.71236 -379.71236 3.203683 3.1309864 6.7600826 -0.28001993 -379.71236 0 106200 -379.71237 -379.71237 2.2074328 2.1088625 3.8136564 0.6997794 -379.71237 0 106300 -379.71237 -379.71237 0.78816439 1.7076429 -0.40749737 1.0643477 -379.71237 0 106400 -379.71237 -379.71237 0.32311413 -0.084858429 0.77418566 0.28001517 -379.71237 0 106500 -379.71237 -379.71237 0.44495593 -0.8582884 1.7350266 0.4581296 -379.71237 0 106600 -379.71237 -379.71237 0.1494428 0.18397172 0.21561754 0.048739154 -379.71237 0 106700 -379.71237 -379.71237 0.10428453 -0.016864837 0.093422305 0.23629612 -379.71237 0 106800 -379.71237 -379.71237 0.00060340543 -0.0081419514 -0.0097735475 0.019725715 -379.71237 0 106900 -379.71237 -379.71237 -4.3547286e-05 0.00048472931 -0.00061225691 -3.1142622e-06 -379.71237 0 106956 -379.71237 -379.71237 -1.7398813e-07 -3.175295e-07 -3.0483511e-07 1.0040024e-07 -379.71237 0 Loop time of 7.18102 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.712101947 -379.712369431 -379.712369431 Force two-norm initial, final = 0.750967 5.18467e-09 Force max component initial, final = 0.588889 1.07632e-09 Final line search alpha, max atom move = 1 1.07632e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3635 | 6.3635 | 6.3635 | 0.0 | 88.61 Neigh | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.32 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 2.01 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Modify | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.25 Other | | 0.6318 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106956 -379.6697 -379.6697 75.817581 -683.71499 539.75486 371.41287 -379.6697 0 107000 -379.67036 -379.67036 21.296165 19.107523 26.419639 18.361333 -379.67036 0 107100 -379.67039 -379.67039 -0.81497825 -0.85943981 -0.51834671 -1.0671482 -379.67039 0 107200 -379.67039 -379.67039 -0.26671977 0.59161501 -0.6344208 -0.75735352 -379.67039 0 107300 -379.67039 -379.67039 -0.06611295 -0.036824106 -0.109515 -0.051999745 -379.67039 0 107400 -379.67039 -379.67039 0.0043324353 0.0023239 0.0039789713 0.0066944346 -379.67039 0 107500 -379.67039 -379.67039 -1.9507798e-06 -1.3504459e-05 6.615982e-06 1.0361379e-06 -379.67039 0 107509 -379.67039 -379.67039 -4.1719897e-06 -6.6637747e-06 -3.2990338e-06 -2.5531605e-06 -379.67039 0 Loop time of 5.10114 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.669698438 -379.670391465 -379.670391465 Force two-norm initial, final = 0.842902 1.24699e-08 Force max component initial, final = 0.603122 5.88082e-09 Final line search alpha, max atom move = 1 5.88082e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9602 | 3.9602 | 3.9602 | 0.0 | 77.63 Neigh | 0.47722 | 0.47722 | 0.47722 | 0.0 | 9.36 Comm | 0.16767 | 0.16767 | 0.16767 | 0.0 | 3.29 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.02 Other | | 0.4946 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 122 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 : 107509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107509 -379.6169 -379.6169 -69.424046 -793.96079 380.13888 205.54976 -379.6169 0 107600 -379.61756 -379.61756 2.1623217 1.7481664 2.415088 2.3237108 -379.61756 0 107700 -379.61757 -379.61757 0.9558341 0.69562274 0.99749715 1.1743824 -379.61757 0 107800 -379.61757 -379.61757 8.0226436 7.7741897 11.422199 4.871542 -379.61757 0 107900 -379.61757 -379.61757 0.038695873 -0.022955968 -0.2111074 0.35015098 -379.61757 0 108000 -379.61757 -379.61757 -0.26605787 -0.30173355 -0.17241361 -0.32402646 -379.61757 0 108100 -379.61757 -379.61757 4.8104861e-06 -0.00025602523 -2.6054555e-05 0.00029651124 -379.61757 0 108200 -379.61757 -379.61757 1.6350069e-06 6.8012765e-07 2.0183268e-06 2.2065663e-06 -379.61757 0 108300 -379.61757 -379.61757 5.3912106e-09 8.1902637e-09 3.7142439e-08 -2.9159071e-08 -379.61757 0 108302 -379.61757 -379.61757 4.2397766e-07 1.772678e-07 4.1519436e-07 6.7947084e-07 -379.61757 0 Loop time of 6.71313 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.616902228 -379.617573334 -379.617573334 Force two-norm initial, final = 0.807139 7.20617e-10 Force max component initial, final = 0.700412 5.9934e-10 Final line search alpha, max atom move = 1 5.9934e-10 Iterations, force evaluations = 793 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5806 | 5.5806 | 5.5806 | 0.0 | 83.13 Neigh | 0.14926 | 0.14926 | 0.14926 | 0.0 | 2.22 Comm | 0.28857 | 0.28857 | 0.28857 | 0.0 | 4.30 Output | 0.032953 | 0.032953 | 0.032953 | 0.0 | 0.49 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.03 Other | | 0.6601 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 108302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108302 -379.56242 -379.56242 -18.852054 -646.705 357.4559 232.69294 -379.56242 0 108400 -379.56313 -379.56313 13.907267 23.144376 11.885944 6.6914801 -379.56313 0 108500 -379.56314 -379.56314 0.45052137 7.7236006 -9.1764957 2.8044592 -379.56314 0 108600 -379.56315 -379.56315 -3.8675399 -3.5579481 -4.3949257 -3.6497459 -379.56315 0 108700 -379.56315 -379.56315 0.029099391 0.47308498 -0.26521294 -0.12057387 -379.56315 0 108800 -379.56315 -379.56315 0.00062114919 -0.00086758186 0.0023373704 0.00039365905 -379.56315 0 108900 -379.56315 -379.56315 2.1622874e-05 6.4749983e-05 6.6171198e-06 -6.4984808e-06 -379.56315 0 109000 -379.56315 -379.56315 9.1181355e-07 1.1487799e-06 8.3630822e-07 7.5035253e-07 -379.56315 0 109100 -379.56315 -379.56315 -6.2386126e-09 1.5324239e-09 2.8661639e-10 -2.0534878e-08 -379.56315 0 109114 -379.56315 -379.56315 -9.2361896e-09 -5.1613742e-09 -1.325823e-08 -9.2889643e-09 -379.56315 0 Loop time of 6.99998 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 = -379.562416852 -379.563145877 -379.563145877 Force two-norm initial, final = 0.696558 1.7917e-11 Force max component initial, final = 0.570499 1.16933e-11 Final line search alpha, max atom move = 1 1.16933e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0657 | 6.0657 | 6.0657 | 0.0 | 86.65 Neigh | 0.24957 | 0.24957 | 0.24957 | 0.0 | 3.57 Comm | 0.17732 | 0.17732 | 0.17732 | 0.0 | 2.53 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.03 Other | | 0.5053 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 109114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109114 -379.51292 -379.51292 67.601616 -468.65292 285.98394 385.47383 -379.51292 0 109200 -379.51358 -379.51358 -19.903949 -4.5673786 -37.105043 -18.039426 -379.51358 0 109300 -379.51359 -379.51359 0.075109425 -0.31140695 0.40905936 0.12767586 -379.51359 0 109400 -379.51359 -379.51359 0.26043499 -0.2931198 1.0227364 0.05168838 -379.51359 0 109500 -379.51359 -379.51359 -1.0263326 -1.841021 -0.25778115 -0.9801957 -379.51359 0 109600 -379.51359 -379.51359 0.0034010159 0.0050363636 0.0023963985 0.0027702856 -379.51359 0 109700 -379.51359 -379.51359 1.6723075e-06 -1.0105083e-06 -1.2050473e-06 7.232478e-06 -379.51359 0 109800 -379.51359 -379.51359 2.4379797e-07 -2.8337052e-06 1.5306228e-06 2.0344764e-06 -379.51359 0 109869 -379.51359 -379.51359 -3.0467764e-08 -3.8456106e-08 -3.3547602e-08 -1.9399584e-08 -379.51359 0 Loop time of 6.57034 on 1 procs for 755 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.512917514 -379.51358832 -379.51358832 Force two-norm initial, final = 0.605662 5.52896e-11 Force max component initial, final = 0.413423 3.39336e-11 Final line search alpha, max atom move = 1 3.39336e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6978 | 5.6978 | 5.6978 | 0.0 | 86.72 Neigh | 0.31161 | 0.31161 | 0.31161 | 0.0 | 4.74 Comm | 0.23631 | 0.23631 | 0.23631 | 0.0 | 3.60 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.03 Other | | 0.3226 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 109869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109869 -379.47426 -379.47426 23.764462 -328.44173 236.99872 162.73639 -379.47426 0 109900 -379.47458 -379.47458 27.611427 32.675201 14.593303 35.565778 -379.47458 0 110000 -379.47461 -379.47461 0.64150748 -2.3629313 0.39229108 3.8951627 -379.47461 0 110100 -379.47461 -379.47461 1.3230506 -0.49886137 2.1750882 2.2929249 -379.47461 0 110200 -379.47461 -379.47461 -1.6415049 -0.18062123 -1.1073575 -3.636536 -379.47461 0 110300 -379.47461 -379.47461 -0.23575195 -0.28814166 -0.46505969 0.045945499 -379.47461 0 110400 -379.47461 -379.47461 -0.3077222 -0.34941871 -0.2276924 -0.3460555 -379.47461 0 110500 -379.47461 -379.47461 -0.15069113 -0.076548634 -0.069895603 -0.30562915 -379.47461 0 110600 -379.47461 -379.47461 -0.11314778 -0.10257747 -0.14741378 -0.089452099 -379.47461 0 110700 -379.47461 -379.47461 0.0071243808 -0.010354356 -0.0041973668 0.035924865 -379.47461 0 110756 -379.47461 -379.47461 0.00027658615 0.00036047277 0.00015083663 0.00031844906 -379.47461 0 Loop time of 7.53563 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.474255563 -379.474611595 -379.474611595 Force two-norm initial, final = 0.397991 4.52187e-07 Force max component initial, final = 0.289752 3.18065e-07 Final line search alpha, max atom move = 1 3.18065e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4531 | 6.4531 | 6.4531 | 0.0 | 85.63 Neigh | 0.20825 | 0.20825 | 0.20825 | 0.0 | 2.76 Comm | 0.21288 | 0.21288 | 0.21288 | 0.0 | 2.82 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.24 Other | | 0.6428 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 110756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110756 -379.44893 -379.44893 46.911782 -232.9464 152.5855 221.09625 -379.44893 0 110800 -379.44912 -379.44912 -18.565735 -29.341287 18.364941 -44.720859 -379.44912 0 110900 -379.44913 -379.44913 -4.3936 -2.0415667 -10.886808 -0.25242569 -379.44913 0 111000 -379.44913 -379.44913 0.30988694 0.70225965 -0.72797195 0.95537313 -379.44913 0 111100 -379.44913 -379.44913 0.031089611 -0.067378224 0.11730538 0.043341681 -379.44913 0 111200 -379.44913 -379.44913 -0.0028034009 -0.0013240724 -0.0046123733 -0.0024737571 -379.44913 0 111300 -379.44913 -379.44913 1.0661691e-07 -5.8897662e-07 -4.2319698e-07 1.3320243e-06 -379.44913 0 111400 -379.44913 -379.44913 -2.243797e-09 -2.7843754e-08 3.1049745e-08 -9.9373823e-09 -379.44913 0 111413 -379.44913 -379.44913 8.5787227e-09 1.5113208e-08 1.9147341e-08 -8.5243816e-09 -379.44913 0 Loop time of 5.63134 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.448932587 -379.449130433 -379.449130433 Force two-norm initial, final = 0.321064 2.41853e-11 Force max component initial, final = 0.20551 1.68916e-11 Final line search alpha, max atom move = 1 1.68916e-11 Iterations, force evaluations = 657 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8786 | 4.8786 | 4.8786 | 0.0 | 86.63 Neigh | 0.12126 | 0.12126 | 0.12126 | 0.0 | 2.15 Comm | 0.13945 | 0.13945 | 0.13945 | 0.0 | 2.48 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.03 Other | | 0.4903 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 111413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111413 -379.44015 -379.44015 -31.688447 -169.00634 55.13321 18.807791 -379.44015 0 111500 -379.44019 -379.44019 0.050748526 -0.74566394 0.16140684 0.73650267 -379.44019 0 111600 -379.44019 -379.44019 -0.71399959 -0.32413945 -0.68375627 -1.134103 -379.44019 0 111700 -379.44019 -379.44019 -0.0034346516 -0.029550752 0.021319527 -0.0020727303 -379.44019 0 111800 -379.44019 -379.44019 0.00020562804 0.0061120568 -0.0054238572 -7.1315458e-05 -379.44019 0 111900 -379.44019 -379.44019 5.3895537e-07 6.3493394e-07 -1.317694e-07 1.1137016e-06 -379.44019 0 111971 -379.44019 -379.44019 1.9981676e-08 3.8451852e-08 1.3761729e-08 7.7314469e-09 -379.44019 0 Loop time of 4.70755 on 1 procs for 558 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 = -379.440149026 -379.440187574 -379.440187574 Force two-norm initial, final = 0.160093 4.02454e-11 Force max component initial, final = 0.149106 3.39261e-11 Final line search alpha, max atom move = 1 3.39261e-11 Iterations, force evaluations = 558 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1403 | 4.1403 | 4.1403 | 0.0 | 87.95 Neigh | 0.084459 | 0.084459 | 0.084459 | 0.0 | 1.79 Comm | 0.079685 | 0.079685 | 0.079685 | 0.0 | 1.69 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.03 Other | | 0.4017 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 111971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111971 -379.4486 -379.4486 -64.186815 -16.460451 -42.589003 -133.51099 -379.4486 0 112000 -379.44863 -379.44863 -7.4837759 -2.9153694 -3.0954136 -16.440545 -379.44863 0 112100 -379.44863 -379.44863 -0.047073226 -1.1500487 1.1142975 -0.10546846 -379.44863 0 112200 -379.44863 -379.44863 -0.30878958 -0.5934161 -0.096099011 -0.23685363 -379.44863 0 112300 -379.44863 -379.44863 -0.0096290671 -0.016224964 -0.018059461 0.0053972233 -379.44863 0 112319 -379.44863 -379.44863 0.0015085776 -0.0024434938 0.0039639383 0.0030052884 -379.44863 0 Loop time of 2.99307 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.448595826 -379.448634016 -379.448634016 Force two-norm initial, final = 0.127048 1.32079e-05 Force max component initial, final = 0.117788 3.49695e-06 Final line search alpha, max atom move = 1 3.49695e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4503 | 2.4503 | 2.4503 | 0.0 | 81.86 Neigh | 0.12242 | 0.12242 | 0.12242 | 0.0 | 4.09 Comm | 0.13423 | 0.13423 | 0.13423 | 0.0 | 4.48 Output | 0.016424 | 0.016424 | 0.016424 | 0.0 | 0.55 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.03 Other | | 0.2689 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 112319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112319 -379.47288 -379.47288 -45.206195 222.48734 -138.92808 -219.17784 -379.47288 0 112400 -379.47304 -379.47304 4.6923938 9.8097231 1.6589632 2.6084952 -379.47304 0 112500 -379.47305 -379.47305 1.577072 1.7173778 0.83914052 2.1746978 -379.47305 0 112600 -379.47305 -379.47305 -0.98606778 -1.1486461 -0.6063787 -1.2031786 -379.47305 0 112700 -379.47305 -379.47305 -0.068809854 -0.048399995 -0.092792259 -0.065237307 -379.47305 0 112800 -379.47305 -379.47305 -0.019531574 0.002607625 -0.027702408 -0.033499938 -379.47305 0 112900 -379.47305 -379.47305 -0.00082715205 2.6326792e-05 -0.0017089629 -0.00079882008 -379.47305 0 113000 -379.47305 -379.47305 -0.00036394322 -0.00023627742 -0.00038450601 -0.00047104623 -379.47305 0 113038 -379.47305 -379.47305 3.3465941e-07 -1.2046092e-05 -1.1740945e-05 2.4791016e-05 -379.47305 0 Loop time of 6.18637 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.472876304 -379.47305002 -379.47305002 Force two-norm initial, final = 0.307902 3.49232e-08 Force max component initial, final = 0.196276 2.18713e-08 Final line search alpha, max atom move = 1 2.18713e-08 Iterations, force evaluations = 719 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2136 | 5.2136 | 5.2136 | 0.0 | 84.28 Neigh | 0.18075 | 0.18075 | 0.18075 | 0.0 | 2.92 Comm | 0.38695 | 0.38695 | 0.38695 | 0.0 | 6.25 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.034251 | 0.034251 | 0.034251 | 0.0 | 0.55 Other | | 0.3705 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113038 -379.51073 -379.51073 -92.602506 302.31451 -232.04689 -348.07513 -379.51073 0 113100 -379.51115 -379.51115 5.6341393 2.8157975 2.7505101 11.33611 -379.51115 0 113200 -379.51118 -379.51118 0.44467798 -0.12561347 0.64443329 0.81521411 -379.51118 0 113300 -379.51118 -379.51118 -0.19346857 0.046309833 -0.39045352 -0.23626201 -379.51118 0 113400 -379.51118 -379.51118 -6.5724524e-05 0.008635077 -0.012559242 0.0037269911 -379.51118 0 113413 -379.51118 -379.51118 0.00066151084 -0.017679109 -0.010905352 0.030568993 -379.51118 0 Loop time of 3.55002 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.510733027 -379.511176477 -379.511176477 Force two-norm initial, final = 0.466263 3.2726e-05 Force max component initial, final = 0.307057 2.6968e-05 Final line search alpha, max atom move = 1 2.6968e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7938 | 2.7938 | 2.7938 | 0.0 | 78.70 Neigh | 0.37787 | 0.37787 | 0.37787 | 0.0 | 10.64 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 3.95 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.02 Other | | 0.237 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 113413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113413 -379.55979 -379.55979 -112.63003 420.84389 -319.92483 -438.80916 -379.55979 0 113500 -379.56051 -379.56051 1.5502799 8.4751709 1.1545578 -4.9788891 -379.56051 0 113600 -379.56052 -379.56052 -0.92118168 -1.6777845 1.0520285 -2.137789 -379.56052 0 113700 -379.56052 -379.56052 -0.071831518 -0.51245075 0.76035714 -0.46340095 -379.56052 0 113800 -379.56052 -379.56052 -0.076881853 -0.01138612 -0.081872662 -0.13738678 -379.56052 0 113900 -379.56052 -379.56052 0.011708691 -0.0035103627 0.034815023 0.0038214116 -379.56052 0 114000 -379.56052 -379.56052 -0.00013393316 -0.0012595043 0.00029430258 0.00056340224 -379.56052 0 114100 -379.56052 -379.56052 1.0826028e-05 1.3266475e-05 3.3495821e-05 -1.4284212e-05 -379.56052 0 114200 -379.56052 -379.56052 1.4216546e-08 1.3998119e-07 2.8086177e-07 -3.7819332e-07 -379.56052 0 114273 -379.56052 -379.56052 9.4249783e-09 3.0158644e-09 2.7108308e-09 2.254824e-08 -379.56052 0 Loop time of 7.45622 on 1 procs for 860 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 = -379.559789843 -379.560518257 -379.560518257 Force two-norm initial, final = 0.61933 2.38087e-11 Force max component initial, final = 0.38707 1.9891e-11 Final line search alpha, max atom move = 1 1.9891e-11 Iterations, force evaluations = 860 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3727 | 6.3727 | 6.3727 | 0.0 | 85.47 Neigh | 0.26876 | 0.26876 | 0.26876 | 0.0 | 3.60 Comm | 0.29821 | 0.29821 | 0.29821 | 0.0 | 4.00 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Modify | 0.018251 | 0.018251 | 0.018251 | 0.0 | 0.24 Other | | 0.4979 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 114273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114273 -379.61419 -379.61419 -96.816051 585.74466 -399.89391 -476.2989 -379.61419 0 114300 -379.61502 -379.61502 -15.689319 -11.299852 -12.148647 -23.619459 -379.61502 0 114400 -379.61511 -379.61511 -1.234054 0.56595582 -3.0811871 -1.1869306 -379.61511 0 114500 -379.61511 -379.61511 -1.2768422 0.6720939 -1.9519267 -2.5506937 -379.61511 0 114600 -379.61511 -379.61511 -0.012141385 -0.027224436 -0.011878425 0.0026787066 -379.61511 0 114606 -379.61511 -379.61511 -0.0031206444 -0.037365275 0.0070919703 0.020911371 -379.61511 0 Loop time of 3.15441 on 1 procs for 333 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 = -379.614190359 -379.615110593 -379.615110593 Force two-norm initial, final = 0.76644 4.06205e-05 Force max component initial, final = 0.516634 3.2944e-05 Final line search alpha, max atom move = 1 3.2944e-05 Iterations, force evaluations = 333 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4016 | 2.4016 | 2.4016 | 0.0 | 76.14 Neigh | 0.31464 | 0.31464 | 0.31464 | 0.0 | 9.97 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 5.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.2511 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 114606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114606 -379.66783 -379.66783 -118.10352 625.1258 -464.07695 -515.35941 -379.66783 0 114700 -379.66884 -379.66884 -21.798356 -11.233585 4.9636403 -59.125124 -379.66884 0 114800 -379.66885 -379.66885 -3.000354 -3.6064521 -2.0032961 -3.3913137 -379.66885 0 114900 -379.66885 -379.66885 -0.095115702 -0.064686938 -0.22390119 0.0032410248 -379.66885 0 115000 -379.66885 -379.66885 -0.0056470129 -0.0066044538 -0.019827317 0.0094907317 -379.66885 0 115100 -379.66885 -379.66885 1.1292488e-05 7.3854105e-05 -0.00020676018 0.00016678354 -379.66885 0 115124 -379.66885 -379.66885 -0.00012615169 -3.6721828e-05 -0.00020231179 -0.00013942144 -379.66885 0 Loop time of 4.66543 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.66783347 -379.668848027 -379.668848027 Force two-norm initial, final = 0.835295 2.58621e-07 Force max component initial, final = 0.551326 1.78454e-07 Final line search alpha, max atom move = 1 1.78454e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4285 | 3.4285 | 3.4285 | 0.0 | 73.49 Neigh | 0.3315 | 0.3315 | 0.3315 | 0.0 | 7.11 Comm | 0.24048 | 0.24048 | 0.24048 | 0.0 | 5.15 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.02 Other | | 0.6636 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 115124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115124 -379.71332 -379.71332 -103.0569 653.61909 -523.78396 -439.00584 -379.71332 0 115200 -379.71412 -379.71412 -7.5017911 -12.703372 -17.538242 7.7362406 -379.71412 0 115300 -379.71413 -379.71413 1.299696 1.5356963 1.10875 1.2546417 -379.71413 0 115400 -379.71413 -379.71413 1.486793 1.6297677 2.0138621 0.81674906 -379.71413 0 115500 -379.71413 -379.71413 0.028669876 -0.56827064 -0.22288702 0.87716729 -379.71413 0 115600 -379.71413 -379.71413 0.0071785213 -0.0049958828 0.0034648544 0.023066592 -379.71413 0 115700 -379.71413 -379.71413 -0.0012107975 -0.0024354411 -0.0021592992 0.00096234778 -379.71413 0 115711 -379.71413 -379.71413 0.0010378815 0.00029531802 0.0031059996 -0.00028767307 -379.71413 0 Loop time of 5.19677 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.713319113 -379.714132803 -379.714132803 Force two-norm initial, final = 0.842372 2.84349e-06 Force max component initial, final = 0.576402 2.73963e-06 Final line search alpha, max atom move = 1 2.73963e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.338 | 4.338 | 4.338 | 0.0 | 83.48 Neigh | 0.314 | 0.314 | 0.314 | 0.0 | 6.04 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 2.56 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.02 Other | | 0.41 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 115711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115711 -379.74096 -379.74096 -94.257111 605.1732 -592.75786 -295.18667 -379.74096 0 115800 -379.74141 -379.74141 1.0981211 -2.356456 2.3121317 3.3386876 -379.74141 0 115900 -379.74141 -379.74141 -0.16664669 0.31867668 0.59603698 -1.4146537 -379.74141 0 116000 -379.74141 -379.74141 0.0021948401 -0.020442822 0.030602148 -0.003574806 -379.74141 0 116100 -379.74141 -379.74141 -1.6421982e-06 -2.3210188e-06 -6.3079232e-07 -1.9747836e-06 -379.74141 0 116200 -379.74141 -379.74141 6.9559261e-08 8.2480342e-09 7.9662253e-08 1.207675e-07 -379.74141 0 116259 -379.74141 -379.74141 1.8175621e-09 6.279909e-09 -2.3307817e-09 1.503559e-09 -379.74141 0 Loop time of 4.79328 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.740956402 -379.741410557 -379.741410557 Force two-norm initial, final = 0.794737 1.34282e-11 Force max component initial, final = 0.533637 5.53519e-12 Final line search alpha, max atom move = 1 5.53519e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0177 | 4.0177 | 4.0177 | 0.0 | 83.82 Neigh | 0.26076 | 0.26076 | 0.26076 | 0.0 | 5.44 Comm | 0.11803 | 0.11803 | 0.11803 | 0.0 | 2.46 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.02 Other | | 0.3954 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 116259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116259 -379.74347 -379.74347 -3.8443833 571.28838 -565.07431 -17.747223 -379.74347 0 116300 -379.74369 -379.74369 -10.351342 -12.775014 -18.321525 0.042512832 -379.74369 0 116400 -379.7437 -379.7437 -3.82997 -9.0471782 -5.1747802 2.7320483 -379.7437 0 116500 -379.7437 -379.7437 -1.1517433 -0.64530228 -0.75174988 -2.0581777 -379.7437 0 116600 -379.7437 -379.7437 -0.027950231 0.083964758 -0.0334714 -0.13434405 -379.7437 0 116700 -379.7437 -379.7437 0.00045406576 0.00058690122 0.00031313847 0.00046215759 -379.7437 0 116800 -379.7437 -379.7437 -2.2633739e-08 -4.8344516e-09 -5.4731782e-08 -8.3349836e-09 -379.7437 0 116900 -379.7437 -379.7437 2.1405912e-08 3.3205969e-08 5.2736752e-08 -2.1724986e-08 -379.7437 0 116937 -379.7437 -379.7437 2.5394767e-09 -5.6529417e-09 5.8632368e-09 7.4081351e-09 -379.7437 0 Loop time of 5.75356 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.743468323 -379.743701976 -379.743701976 Force two-norm initial, final = 0.709374 1.69661e-11 Force max component initial, final = 0.503722 6.53201e-12 Final line search alpha, max atom move = 1 6.53201e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9732 | 4.9732 | 4.9732 | 0.0 | 86.44 Neigh | 0.15384 | 0.15384 | 0.15384 | 0.0 | 2.67 Comm | 0.1884 | 0.1884 | 0.1884 | 0.0 | 3.27 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.03 Other | | 0.4363 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 116937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116937 -379.71292 -379.71292 78.112764 487.80552 -571.8056 318.33837 -379.71292 0 117000 -379.71335 -379.71335 -6.2921117 -37.324792 -16.891027 35.339484 -379.71335 0 117100 -379.71338 -379.71338 -3.3822884 -0.68528169 -5.2562505 -4.2053329 -379.71338 0 117200 -379.71338 -379.71338 -0.90438255 -1.5078283 -1.1029459 -0.10237345 -379.71338 0 117300 -379.71338 -379.71338 0.001256914 0.00051383515 0.0050883905 -0.0018314837 -379.71338 0 117400 -379.71338 -379.71338 0.0024564387 0.001945501 0.0026280776 0.0027957377 -379.71338 0 117500 -379.71338 -379.71338 3.895452e-06 4.0138989e-06 3.0278821e-06 4.6445751e-06 -379.71338 0 117600 -379.71338 -379.71338 1.4633021e-09 2.5118742e-09 2.7713809e-09 -8.9334866e-10 -379.71338 0 117683 -379.71338 -379.71338 5.4906565e-09 1.2162605e-09 1.2440412e-08 2.815297e-09 -379.71338 0 Loop time of 6.71215 on 1 procs for 746 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.712917728 -379.713376036 -379.713376036 Force two-norm initial, final = 0.724743 1.1745e-11 Force max component initial, final = 0.504176 1.09732e-11 Final line search alpha, max atom move = 1 1.09732e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3572 | 5.3572 | 5.3572 | 0.0 | 79.81 Neigh | 0.4776 | 0.4776 | 0.4776 | 0.0 | 7.12 Comm | 0.27496 | 0.27496 | 0.27496 | 0.0 | 4.10 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.27 Other | | 0.5843 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 112 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 : 117683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117683 -379.64552 -379.64552 144.13335 333.40038 -544.84929 643.84895 -379.64552 0 117700 -379.64679 -379.64679 30.411896 104.71963 47.197826 -60.681768 -379.64679 0 117800 -379.64701 -379.64701 9.2392543 23.852379 3.6804677 0.18491576 -379.64701 0 117900 -379.64703 -379.64703 2.0652206 3.936433 2.5393633 -0.2801346 -379.64703 0 118000 -379.64703 -379.64703 0.38063341 0.75601345 0.045466057 0.34042073 -379.64703 0 118100 -379.64703 -379.64703 0.24058641 0.41797036 0.10209836 0.2016905 -379.64703 0 118200 -379.64703 -379.64703 0.057648295 0.051106305 0.046813734 0.075024846 -379.64703 0 118300 -379.64703 -379.64703 0.0054403114 0.014345318 0.0093840643 -0.0074084484 -379.64703 0 118400 -379.64703 -379.64703 -0.0019624609 0.047276002 -0.044900454 -0.0082629305 -379.64703 0 118500 -379.64703 -379.64703 -6.1235105e-05 -3.5830868e-05 -0.00012676704 -2.1107405e-05 -379.64703 0 118598 -379.64703 -379.64703 -9.7543596e-06 -9.8187267e-06 -1.0735813e-05 -8.7085387e-06 -379.64703 0 Loop time of 8.16834 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.645524436 -379.647029682 -379.647029682 Force two-norm initial, final = 0.820271 1.5201e-08 Force max component initial, final = 0.567732 9.47033e-09 Final line search alpha, max atom move = 1 9.47033e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8586 | 6.8586 | 6.8586 | 0.0 | 83.97 Neigh | 0.59395 | 0.59395 | 0.59395 | 0.0 | 7.27 Comm | 0.34938 | 0.34938 | 0.34938 | 0.0 | 4.28 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.02 Other | | 0.3642 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118598 -379.54125 -379.54125 237.58978 209.66415 -479.79767 982.90288 -379.54125 0 118600 -379.54156 -379.54156 180.15035 195.5573 341.81239 3.0813729 -379.54156 0 118700 -379.5444 -379.5444 -12.666915 35.475966 -1.7330746 -71.743637 -379.5444 0 118800 -379.54446 -379.54446 -0.017157574 0.0519452 -0.29114281 0.18772489 -379.54446 0 118900 -379.54447 -379.54447 0.22245905 0.32560908 -0.01435203 0.35612009 -379.54447 0 119000 -379.54447 -379.54447 -0.0086060197 -0.092578086 -0.013049469 0.079809496 -379.54447 0 119100 -379.54447 -379.54447 -0.00013234967 0.00011053681 -0.00045010513 -5.7480685e-05 -379.54447 0 119200 -379.54447 -379.54447 -1.7382946e-06 -1.7091556e-06 -3.0633021e-06 -4.4242598e-07 -379.54447 0 119300 -379.54447 -379.54447 -2.0997713e-09 3.7617697e-09 3.4131095e-09 -1.3474193e-08 -379.54447 0 119328 -379.54447 -379.54447 -1.2601103e-08 -2.4155139e-08 1.3346045e-08 -2.6994215e-08 -379.54447 0 Loop time of 6.82159 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.541248265 -379.544465154 -379.544465154 Force two-norm initial, final = 1.02093 3.53423e-11 Force max component initial, final = 0.866796 2.38015e-11 Final line search alpha, max atom move = 1 2.38015e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2325 | 5.2325 | 5.2325 | 0.0 | 76.70 Neigh | 0.71008 | 0.71008 | 0.71008 | 0.0 | 10.41 Comm | 0.25312 | 0.25312 | 0.25312 | 0.0 | 3.71 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.24 Modify | 0.034156 | 0.034156 | 0.034156 | 0.0 | 0.50 Other | | 0.5752 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 162 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119328 -379.40471 -379.40471 254.70051 -35.928542 -430.91733 1230.9474 -379.40471 0 119400 -379.40961 -379.40961 -75.152002 -68.946973 -82.27987 -74.229163 -379.40961 0 119500 -379.40978 -379.40978 7.8735785 0.76957682 10.860372 11.990787 -379.40978 0 119600 -379.40978 -379.40978 0.34444851 -1.123982 2.2176176 -0.060290058 -379.40978 0 119700 -379.40978 -379.40978 -0.78700661 -0.58126815 0.19301201 -1.9727637 -379.40978 0 119800 -379.40978 -379.40978 -0.4833683 -0.2968688 -0.71791195 -0.43532417 -379.40978 0 119900 -379.40978 -379.40978 -0.10913617 -0.50538275 -0.040472402 0.21844664 -379.40978 0 120000 -379.40978 -379.40978 -0.3591753 -0.4938878 -0.45768699 -0.12595109 -379.40978 0 120100 -379.40978 -379.40978 0.0027151506 -0.00091453184 -0.0018269898 0.010886973 -379.40978 0 120200 -379.40978 -379.40978 -2.2353128e-05 -2.255964e-06 -1.1042149e-05 -5.376127e-05 -379.40978 0 120300 -379.40978 -379.40978 8.7511383e-07 -1.008933e-06 2.5250941e-06 1.1091804e-06 -379.40978 0 120400 -379.40978 -379.40978 1.0795246e-07 3.0895326e-08 1.2103632e-08 2.8085843e-07 -379.40978 0 120488 -379.40978 -379.40978 1.3364717e-08 1.2449251e-08 8.6054515e-09 1.9039448e-08 -379.40978 0 Loop time of 10.3944 on 1 procs for 1160 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.404713483 -379.409779368 -379.409779368 Force two-norm initial, final = 1.20584 3.00003e-11 Force max component initial, final = 1.08574 1.67896e-11 Final line search alpha, max atom move = 1 1.67896e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4812 | 8.4812 | 8.4812 | 0.0 | 81.59 Neigh | 0.65008 | 0.65008 | 0.65008 | 0.0 | 6.25 Comm | 0.41788 | 0.41788 | 0.41788 | 0.0 | 4.02 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.02 Other | | 0.8422 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 168 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120488 -379.2442 -379.2442 329.32447 -194.14551 -299.38852 1481.5074 -379.2442 0 120500 -379.2498 -379.2498 -172.62867 -263.49407 -296.81629 42.424348 -379.2498 0 120600 -379.2512 -379.2512 8.872785 31.051845 8.0680061 -12.501496 -379.2512 0 120700 -379.25128 -379.25128 1.8459316 4.6449222 3.0234741 -2.1306016 -379.25128 0 120800 -379.25128 -379.25128 1.1574946 -1.570346 5.0068902 0.035939561 -379.25128 0 120900 -379.25128 -379.25128 -0.36941463 -0.41014976 -0.39704046 -0.30105367 -379.25128 0 120971 -379.25128 -379.25128 -0.001291882 0.012297534 -0.0069541606 -0.0092190195 -379.25128 0 Loop time of 4.46907 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.244201889 -379.251278723 -379.251278723 Force two-norm initial, final = 1.41088 1.53575e-05 Force max component initial, final = 1.307 1.0854e-05 Final line search alpha, max atom move = 1 1.0854e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3853 | 3.3853 | 3.3853 | 0.0 | 75.75 Neigh | 0.48461 | 0.48461 | 0.48461 | 0.0 | 10.84 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 2.55 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.02 Other | | 0.484 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 120971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120971 -379.07088 -379.07088 455.08618 -265.28401 -207.94969 1838.4922 -379.07088 0 121000 -379.07908 -379.07908 152.19768 111.9859 213.07141 131.53572 -379.07908 0 121100 -379.07988 -379.07988 74.122754 82.163366 114.04263 26.162265 -379.07988 0 121200 -379.08001 -379.08001 3.4440626 -6.8824157 7.6228821 9.5917215 -379.08001 0 121300 -379.08003 -379.08003 -3.325634 -3.8592359 -4.825168 -1.2924981 -379.08003 0 121400 -379.08003 -379.08003 -0.036919788 0.13209398 -0.19912705 -0.043726296 -379.08003 0 121500 -379.08003 -379.08003 0.055010256 -0.039582786 0.10527341 0.099340147 -379.08003 0 121600 -379.08003 -379.08003 -0.00045811941 0.021029755 -0.028056415 0.005652301 -379.08003 0 121700 -379.08003 -379.08003 0.0035362306 0.0032005844 0.0031584099 0.0042496975 -379.08003 0 121800 -379.08003 -379.08003 7.848599e-06 4.058856e-05 -2.0752578e-05 3.7098148e-06 -379.08003 0 121833 -379.08003 -379.08003 -6.7991956e-06 9.386264e-06 -2.171782e-05 -8.0660313e-06 -379.08003 0 Loop time of 7.87241 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.070883758 -379.080027749 -379.080027749 Force two-norm initial, final = 1.71696 2.23678e-08 Force max component initial, final = 1.6224 1.91726e-08 Final line search alpha, max atom move = 1 1.91726e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3942 | 6.3942 | 6.3942 | 0.0 | 81.22 Neigh | 0.73243 | 0.73243 | 0.73243 | 0.0 | 9.30 Comm | 0.17046 | 0.17046 | 0.17046 | 0.0 | 2.17 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.018058 | 0.018058 | 0.018058 | 0.0 | 0.23 Other | | 0.5569 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121833 -378.89677 -378.89677 415.72132 -328.97154 -236.36052 1812.496 -378.89677 0 121900 -378.90613 -378.90613 -70.729274 -138.90082 -115.2914 42.0044 -378.90613 0 122000 -378.90639 -378.90639 3.411802 3.085839 1.1736434 5.9759237 -378.90639 0 122100 -378.9064 -378.9064 0.14403979 0.69732455 -0.19470565 -0.070499531 -378.9064 0 122200 -378.9064 -378.9064 1.4783591 2.0053073 -0.76619185 3.1959618 -378.9064 0 122300 -378.9064 -378.9064 0.029480863 0.11791475 -0.10576471 0.076292552 -378.9064 0 122400 -378.9064 -378.9064 0.00077468551 0.0024875697 0.00047664592 -0.0006401591 -378.9064 0 122467 -378.9064 -378.9064 -0.00041939739 0.0020879942 -0.00086862807 -0.0024775583 -378.9064 0 Loop time of 6.00145 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.896768962 -378.906403967 -378.906403967 Force two-norm initial, final = 1.70902 2.98375e-06 Force max component initial, final = 1.60006 2.18671e-06 Final line search alpha, max atom move = 1 2.18671e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0135 | 4.0135 | 4.0135 | 0.0 | 66.88 Neigh | 0.72738 | 0.72738 | 0.72738 | 0.0 | 12.12 Comm | 0.42701 | 0.42701 | 0.42701 | 0.0 | 7.12 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.02 Other | | 0.8319 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 164 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 : 122467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122467 -378.72954 -378.72954 382.6373 -390.09976 -181.69133 1719.703 -378.72954 0 122500 -378.73745 -378.73745 73.276054 27.75785 158.03432 34.035988 -378.73745 0 122600 -378.73789 -378.73789 15.405604 53.817657 9.5506146 -17.15146 -378.73789 0 122700 -378.73791 -378.73791 -3.028487 -3.9165769 -3.6883578 -1.4805262 -378.73791 0 122800 -378.73792 -378.73792 1.488928 -0.23553395 2.1273685 2.5749493 -378.73792 0 122900 -378.73792 -378.73792 0.1340142 -0.10141311 0.071941395 0.4315143 -378.73792 0 123000 -378.73792 -378.73792 0.00067518734 0.0083113101 0.0021247247 -0.0084104728 -378.73792 0 123100 -378.73792 -378.73792 2.5653115e-05 -0.00025370927 0.00020478304 0.00012588558 -378.73792 0 123200 -378.73792 -378.73792 1.6701669e-08 1.6093261e-08 6.1724958e-08 -2.7713213e-08 -378.73792 0 123228 -378.73792 -378.73792 1.6185507e-07 1.0418257e-06 -8.5791548e-07 3.0165496e-07 -378.73792 0 Loop time of 6.73546 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.729538426 -378.737916102 -378.737916102 Force two-norm initial, final = 1.63482 1.22778e-09 Force max component initial, final = 1.51874 9.20583e-10 Final line search alpha, max atom move = 1 9.20583e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4448 | 5.4448 | 5.4448 | 0.0 | 80.84 Neigh | 0.37715 | 0.37715 | 0.37715 | 0.0 | 5.60 Comm | 0.26271 | 0.26271 | 0.26271 | 0.0 | 3.90 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.03 Other | | 0.6488 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 90 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 : 123228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123228 -378.57245 -378.57245 317.36558 -489.38226 -137.10601 1578.585 -378.57245 0 123300 -378.57942 -378.57942 32.613347 77.218007 -25.040562 45.662597 -378.57942 0 123400 -378.57958 -378.57958 -1.7544366 -1.7448647 -1.7886834 -1.7297617 -378.57958 0 123500 -378.57958 -378.57958 0.59753668 -0.56627707 -0.56412391 2.923011 -378.57958 0 123600 -378.57958 -378.57958 1.0660127 1.6529216 1.6451311 -0.10001471 -378.57958 0 123700 -378.57958 -378.57958 -0.12916837 -0.12874465 -0.11777237 -0.14098809 -378.57958 0 123800 -378.57958 -378.57958 0.0024230064 0.029703542 0.0084979454 -0.030932468 -378.57958 0 123900 -378.57958 -378.57958 0.067683588 0.065881549 0.047321211 0.089848003 -378.57958 0 124000 -378.57958 -378.57958 0.00014895174 -0.00024245829 0.001375576 -0.00068626248 -378.57958 0 124096 -378.57958 -378.57958 -3.0038418e-06 -1.1069984e-06 -4.875458e-06 -3.0290689e-06 -378.57958 0 Loop time of 7.59574 on 1 procs for 868 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 = -378.572453096 -378.579581227 -378.579581227 Force two-norm initial, final = 1.52919 6.32819e-09 Force max component initial, final = 1.39459 4.30834e-09 Final line search alpha, max atom move = 1 4.30834e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3641 | 6.3641 | 6.3641 | 0.0 | 83.78 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 4.24 Comm | 0.2349 | 0.2349 | 0.2349 | 0.0 | 3.09 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.018223 | 0.018223 | 0.018223 | 0.0 | 0.24 Other | | 0.6564 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 124096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124096 -378.43155 -378.43155 333.98699 -387.61119 -63.871097 1453.4433 -378.43155 0 124100 -378.43405 -378.43405 -944.66128 -72.239476 -1422.8089 -1338.9355 -378.43405 0 124200 -378.43746 -378.43746 -16.490022 -24.669062 -18.735109 -6.0658952 -378.43746 0 124300 -378.43751 -378.43751 5.8505921 6.296752 2.8863594 8.368665 -378.43751 0 124400 -378.43752 -378.43752 -2.4290141 -1.7855167 -2.1060468 -3.3954788 -378.43752 0 124500 -378.43752 -378.43752 -0.4911155 -1.0395973 -0.12831121 -0.30543803 -378.43752 0 124600 -378.43752 -378.43752 0.0014773188 0.0009267147 0.0011043165 0.0024009253 -378.43752 0 124687 -378.43752 -378.43752 0.00013717118 0.00022343413 0.00010506773 8.3011663e-05 -378.43752 0 Loop time of 5.73647 on 1 procs for 591 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 = -378.431552743 -378.437519199 -378.437519199 Force two-norm initial, final = 1.38912 2.47709e-07 Force max component initial, final = 1.28447 1.97563e-07 Final line search alpha, max atom move = 1 1.97563e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4259 | 4.4259 | 4.4259 | 0.0 | 77.15 Neigh | 0.81496 | 0.81496 | 0.81496 | 0.0 | 14.21 Comm | 0.20705 | 0.20705 | 0.20705 | 0.0 | 3.61 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.02 Other | | 0.2869 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124687 -378.31287 -378.31287 359.6028 -252.17897 -1.1788998 1332.1663 -378.31287 0 124700 -378.31667 -378.31667 -51.207426 -57.477509 -46.527174 -49.617596 -378.31667 0 124800 -378.31754 -378.31754 -36.303378 -12.666464 -14.298218 -81.945452 -378.31754 0 124900 -378.31759 -378.31759 2.5468047 4.7968447 1.9792808 0.86428851 -378.31759 0 125000 -378.3176 -378.3176 0.99675508 0.79220414 -0.13383372 2.3318948 -378.3176 0 125100 -378.3176 -378.3176 0.013082545 -0.10207272 0.028356755 0.1129636 -378.3176 0 125200 -378.3176 -378.3176 3.6756306e-05 3.0602109e-05 5.6586437e-05 2.3080373e-05 -378.3176 0 125286 -378.3176 -378.3176 1.2010624e-06 1.4192686e-06 1.4521249e-06 7.3179376e-07 -378.3176 0 Loop time of 5.58979 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.312867824 -378.317596545 -378.317596545 Force two-norm initial, final = 1.2488 2.94649e-09 Force max component initial, final = 1.17773 1.28412e-09 Final line search alpha, max atom move = 1 1.28412e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5171 | 4.5171 | 4.5171 | 0.0 | 80.81 Neigh | 0.62429 | 0.62429 | 0.62429 | 0.0 | 11.17 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 1.91 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.02 Other | | 0.3401 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 138 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 : 125286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125286 -378.21675 -378.21675 196.13532 -375.00498 -64.355994 1027.7669 -378.21675 0 125300 -378.21896 -378.21896 84.690645 -6.6690736 63.382091 197.35892 -378.21896 0 125400 -378.21963 -378.21963 -31.37329 -66.279764 -18.476242 -9.3638643 -378.21963 0 125500 -378.21969 -378.21969 -0.66784043 0.56225622 0.39750848 -2.963286 -378.21969 0 125600 -378.21969 -378.21969 -0.3812552 0.071698909 -0.55139905 -0.66406546 -378.21969 0 125700 -378.21969 -378.21969 0.16674614 0.17502846 0.35294009 -0.027730121 -378.21969 0 125800 -378.21969 -378.21969 0.0032306767 0.0015446851 0.003659399 0.0044879461 -378.21969 0 125845 -378.21969 -378.21969 0.00018286575 0.00016417911 0.0001910861 0.00019333203 -378.21969 0 Loop time of 5.28878 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.216754202 -378.219688866 -378.219688866 Force two-norm initial, final = 1.0081 3.3922e-07 Force max component initial, final = 0.908953 1.70966e-07 Final line search alpha, max atom move = 1 1.70966e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9723 | 3.9723 | 3.9723 | 0.0 | 75.11 Neigh | 0.6545 | 0.6545 | 0.6545 | 0.0 | 12.38 Comm | 0.23537 | 0.23537 | 0.23537 | 0.0 | 4.45 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.02 Other | | 0.425 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 134 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 : 125845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125845 -378.1431 -378.1431 197.28131 -254.7306 -4.8933528 851.46789 -378.1431 0 125900 -378.14512 -378.14512 -21.109208 -0.98401811 53.449623 -115.79323 -378.14512 0 126000 -378.14523 -378.14523 -13.476958 -12.47907 -15.245638 -12.706165 -378.14523 0 126100 -378.14524 -378.14524 -0.71639622 -0.27897256 -0.1093775 -1.7608386 -378.14524 0 126200 -378.14524 -378.14524 0.54939946 0.56751307 0.74083351 0.33985181 -378.14524 0 126300 -378.14524 -378.14524 -0.021406522 0.048897303 -0.020454914 -0.092661953 -378.14524 0 126400 -378.14524 -378.14524 -0.15799279 -0.22232812 -0.17467935 -0.076970895 -378.14524 0 126500 -378.14524 -378.14524 0.021327339 0.091936191 -0.025605316 -0.0023488581 -378.14524 0 126600 -378.14524 -378.14524 -0.0011321232 0.0020008129 0.00090654134 -0.006303724 -378.14524 0 126700 -378.14524 -378.14524 -6.6351502e-07 -4.1215935e-07 -2.2534782e-07 -1.3530379e-06 -378.14524 0 126800 -378.14524 -378.14524 -3.2997464e-09 1.5911763e-09 -7.5972361e-09 -3.8931793e-09 -378.14524 0 126891 -378.14524 -378.14524 2.5270343e-09 4.2131175e-09 8.0196287e-10 2.5660224e-09 -378.14524 0 Loop time of 9.0122 on 1 procs for 1046 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.143097228 -378.145236129 -378.145236129 Force two-norm initial, final = 0.815316 6.89846e-12 Force max component initial, final = 0.753202 3.7282e-12 Final line search alpha, max atom move = 1 3.7282e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6146 | 7.6146 | 7.6146 | 0.0 | 84.49 Neigh | 0.42553 | 0.42553 | 0.42553 | 0.0 | 4.72 Comm | 0.32642 | 0.32642 | 0.32642 | 0.0 | 3.62 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.03 Other | | 0.6429 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 126891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126891 -378.09415 -378.09415 147.54313 -161.13765 8.4358099 595.33123 -378.09415 0 126900 -378.09481 -378.09481 33.234584 30.510957 -53.035291 122.22809 -378.09481 0 127000 -378.09522 -378.09522 -19.254096 -14.294249 -29.316782 -14.151257 -378.09522 0 127100 -378.09527 -378.09527 -0.60699127 -0.48244209 -0.70456885 -0.63396289 -378.09527 0 127200 -378.09527 -378.09527 0.35651934 -0.26901116 0.6967312 0.64183796 -378.09527 0 127300 -378.09527 -378.09527 -0.0056408758 0.02449705 0.017396191 -0.058815868 -378.09527 0 127400 -378.09527 -378.09527 -0.0066841307 -0.0043545263 -0.0068256696 -0.0088721962 -378.09527 0 127500 -378.09527 -378.09527 -0.00091895789 -0.0010536365 -0.00029913929 -0.0014040979 -378.09527 0 127600 -378.09527 -378.09527 -4.7306099e-09 -2.3661784e-07 -8.2100476e-07 1.0434308e-06 -378.09527 0 127653 -378.09527 -378.09527 -9.3802081e-07 1.7874517e-06 -2.3317155e-08 -4.578197e-06 -378.09527 0 Loop time of 6.87038 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 = -378.094154829 -378.095270961 -378.095270961 Force two-norm initial, final = 0.565595 4.38541e-09 Force max component initial, final = 0.526758 4.05075e-09 Final line search alpha, max atom move = 1 4.05075e-09 Iterations, force evaluations = 762 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2464 | 5.2464 | 5.2464 | 0.0 | 76.36 Neigh | 0.5501 | 0.5501 | 0.5501 | 0.0 | 8.01 Comm | 0.27658 | 0.27658 | 0.27658 | 0.0 | 4.03 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.02 Other | | 0.7953 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 128 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 : 127653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127653 -378.06904 -378.06904 51.821817 -99.430266 -20.885249 275.78097 -378.06904 0 127700 -378.06925 -378.06925 8.7423989 7.4695214 11.727037 7.030638 -378.06925 0 127800 -378.06926 -378.06926 -0.090732385 0.35097202 -0.14259438 -0.48057479 -378.06926 0 127900 -378.06926 -378.06926 -0.2137932 -0.39626613 -0.29676152 0.05164805 -378.06926 0 128000 -378.06926 -378.06926 0.029912155 -0.11928522 0.30772354 -0.098701859 -378.06926 0 128100 -378.06926 -378.06926 -0.0010868856 -0.015421886 0.013150973 -0.00098974336 -378.06926 0 128164 -378.06926 -378.06926 -0.0015973844 -0.0019839486 -0.0015807714 -0.0012274331 -378.06926 0 Loop time of 4.301 on 1 procs for 511 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.069042069 -378.06926072 -378.06926072 Force two-norm initial, final = 0.270753 2.57326e-06 Force max component initial, final = 0.24406 1.7559e-06 Final line search alpha, max atom move = 1 1.7559e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6003 | 3.6003 | 3.6003 | 0.0 | 83.71 Neigh | 0.073723 | 0.073723 | 0.073723 | 0.0 | 1.71 Comm | 0.093847 | 0.093847 | 0.093847 | 0.0 | 2.18 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.03 Other | | 0.5318 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128164 -378.06767 -378.06767 -20.356195 -4.365627 -6.1515824 -50.551374 -378.06767 0 128200 -378.0677 -378.0677 -0.8091504 -0.17869765 0.26253058 -2.5112841 -378.0677 0 128300 -378.06772 -378.06772 0.32762497 -0.64579948 3.5612565 -1.9325821 -378.06772 0 128400 -378.06772 -378.06772 -4.9898259 -5.0883312 -6.1047146 -3.776432 -378.06772 0 128500 -378.06772 -378.06772 -1.0752757 -1.6954956 -0.29588573 -1.2344458 -378.06772 0 128600 -378.06772 -378.06772 -0.095718501 -0.22855947 -0.0034958447 -0.055100186 -378.06772 0 128700 -378.06772 -378.06772 -0.026042114 -0.0098539701 -0.031983561 -0.036288811 -378.06772 0 128800 -378.06772 -378.06772 -0.0043960662 -0.01245896 -0.0045067983 0.0037775601 -378.06772 0 128900 -378.06772 -378.06772 -2.570912e-05 -2.415145e-05 -2.3641448e-05 -2.9334462e-05 -378.06772 0 129000 -378.06772 -378.06772 2.8412702e-08 2.846891e-08 -9.8861583e-08 1.5563078e-07 -378.06772 0 129019 -378.06772 -378.06772 1.3027578e-08 3.7072667e-08 1.9582784e-08 -1.7572717e-08 -378.06772 0 Loop time of 7.10315 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 = -378.06767275 -378.067723013 -378.067723013 Force two-norm initial, final = 0.0536857 5.1018e-11 Force max component initial, final = 0.0447393 3.28091e-11 Final line search alpha, max atom move = 1 3.28091e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1162 | 6.1162 | 6.1162 | 0.0 | 86.10 Neigh | 0.14369 | 0.14369 | 0.14369 | 0.0 | 2.02 Comm | 0.25823 | 0.25823 | 0.25823 | 0.0 | 3.64 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.03 Other | | 0.5829 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129019 -378.09048 -378.09048 -20.96742 98.188363 10.497384 -171.58801 -378.09048 0 129100 -378.09064 -378.09064 8.8157132 9.5417806 24.98988 -8.0845206 -378.09064 0 129200 -378.09067 -378.09067 -3.0926477 -5.6672 -4.4558166 0.84507359 -378.09067 0 129300 -378.09067 -378.09067 0.23019201 -0.46864883 -0.28622196 1.4454468 -378.09067 0 129400 -378.09067 -378.09067 -0.010957868 -0.024086018 -0.01103845 0.0022508644 -378.09067 0 129500 -378.09067 -378.09067 -0.0082818947 -0.010088385 -0.010040443 -0.0047168559 -378.09067 0 129600 -378.09067 -378.09067 -0.0003426414 -0.00021390828 -0.0008428163 2.8800371e-05 -378.09067 0 129606 -378.09067 -378.09067 -0.00044274845 -0.0007659892 -0.0010112018 0.0004489456 -378.09067 0 Loop time of 5.20214 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.090477663 -378.090669234 -378.090669234 Force two-norm initial, final = 0.187266 1.19255e-06 Force max component initial, final = 0.151854 8.94842e-07 Final line search alpha, max atom move = 1 8.94842e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1446 | 4.1446 | 4.1446 | 0.0 | 79.67 Neigh | 0.39363 | 0.39363 | 0.39363 | 0.0 | 7.57 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 3.84 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.02 Other | | 0.4627 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 129606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129606 -378.13747 -378.13747 -44.794629 198.43978 23.944408 -356.76808 -378.13747 0 129700 -378.13802 -378.13802 -9.5180108 -7.5011385 -15.950455 -5.1024384 -378.13802 0 129800 -378.13803 -378.13803 -0.90658914 -0.043002859 -3.2842692 0.60750462 -378.13803 0 129900 -378.13803 -378.13803 -0.94346162 -0.75083043 -0.90203035 -1.1775241 -378.13803 0 130000 -378.13803 -378.13803 -0.51105197 -0.77792394 -1.0492051 0.29397317 -378.13803 0 130100 -378.13803 -378.13803 -0.24993958 -0.057421357 -0.023243518 -0.66915385 -378.13803 0 130200 -378.13803 -378.13803 -0.25348738 -0.069944747 -0.098769328 -0.59174805 -378.13803 0 130300 -378.13803 -378.13803 -0.12600682 -0.014965274 -0.01427818 -0.34877701 -378.13803 0 130400 -378.13803 -378.13803 -0.02927781 -0.021793896 -0.036258141 -0.029781394 -378.13803 0 130500 -378.13803 -378.13803 -0.0032647901 -0.012297279 -0.0077230289 0.010225938 -378.13803 0 130600 -378.13803 -378.13803 -1.4174673e-07 -7.8138863e-08 -1.7719353e-07 -1.6990779e-07 -378.13803 0 130700 -378.13803 -378.13803 -5.1886821e-09 -9.9452395e-09 -1.256043e-08 6.9396226e-09 -378.13803 0 130800 -378.13803 -378.13803 -1.966881e-09 1.1947429e-09 -1.0883452e-08 3.7880662e-09 -378.13803 0 130803 -378.13803 -378.13803 3.0100102e-10 -1.224926e-09 5.1019435e-10 1.6177347e-09 -378.13803 0 Loop time of 10.2125 on 1 procs for 1197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.137468943 -378.138026307 -378.138026307 Force two-norm initial, final = 0.382822 2.79209e-12 Force max component initial, final = 0.31571 1.43161e-12 Final line search alpha, max atom move = 1 1.43161e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9333 | 7.9333 | 7.9333 | 0.0 | 77.68 Neigh | 0.511 | 0.511 | 0.511 | 0.0 | 5.00 Comm | 0.50896 | 0.50896 | 0.50896 | 0.0 | 4.98 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.03 Other | | 1.256 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130803 -378.20853 -378.20853 -234.40538 130.4068 22.112185 -855.73512 -378.20853 0 130900 -378.21035 -378.21035 16.533602 23.24834 -22.366552 48.719017 -378.21035 0 131000 -378.21039 -378.21039 -3.9771076 -5.0369669 3.0415465 -9.9359023 -378.21039 0 131100 -378.2104 -378.2104 0.20999238 0.57304649 0.14497914 -0.08804848 -378.2104 0 131200 -378.2104 -378.2104 0.0015880376 -0.0028027669 0.01403944 -0.00647256 -378.2104 0 131300 -378.2104 -378.2104 -0.0062825231 0.039048978 -0.0033703782 -0.054526169 -378.2104 0 131400 -378.2104 -378.2104 -0.0068574958 -0.004103607 -0.041323263 0.024854383 -378.2104 0 131420 -378.2104 -378.2104 -0.012758474 0.022003314 -0.020196436 -0.040082299 -378.2104 0 Loop time of 5.65281 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.208527043 -378.210398292 -378.210398292 Force two-norm initial, final = 0.79297 4.63513e-05 Force max component initial, final = 0.757207 3.54679e-05 Final line search alpha, max atom move = 1 3.54679e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2841 | 4.2841 | 4.2841 | 0.0 | 75.79 Neigh | 0.67101 | 0.67101 | 0.67101 | 0.0 | 11.87 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 2.75 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.02 Other | | 0.5406 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 132 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 : 131420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131420 -378.30478 -378.30478 -235.23363 202.41131 43.017969 -951.13016 -378.30478 0 131500 -378.30771 -378.30771 51.139418 54.231835 2.1232965 97.063121 -378.30771 0 131600 -378.30782 -378.30782 -3.4923254 6.097525 4.8099847 -21.384486 -378.30782 0 131700 -378.30782 -378.30782 2.2140893 3.4250193 1.6787519 1.5384967 -378.30782 0 131800 -378.30782 -378.30782 -0.02175933 0.04550379 0.0085625473 -0.11934433 -378.30782 0 131900 -378.30782 -378.30782 -0.36340694 -0.66366175 -0.41360435 -0.012954712 -378.30782 0 132000 -378.30782 -378.30782 0.015953598 -0.088929906 0.0057534889 0.13103721 -378.30782 0 132100 -378.30782 -378.30782 0.073918594 0.044122524 0.12751379 0.050119468 -378.30782 0 132200 -378.30782 -378.30782 0.0023301377 -0.026843621 0.056787322 -0.022953288 -378.30782 0 132300 -378.30782 -378.30782 0.00056011635 -3.9391713e-05 9.3744637e-05 0.0016259961 -378.30782 0 132400 -378.30782 -378.30782 2.023727e-06 1.4651801e-07 -3.4826691e-06 9.407332e-06 -378.30782 0 132477 -378.30782 -378.30782 1.6780153e-07 1.6811777e-07 1.8603229e-07 1.4925454e-07 -378.30782 0 Loop time of 9.31142 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.304778543 -378.307822119 -378.307822119 Force two-norm initial, final = 0.898835 2.62306e-10 Force max component initial, final = 0.841427 1.64532e-10 Final line search alpha, max atom move = 1 1.64532e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6837 | 7.6837 | 7.6837 | 0.0 | 82.52 Neigh | 0.58253 | 0.58253 | 0.58253 | 0.0 | 6.26 Comm | 0.24861 | 0.24861 | 0.24861 | 0.0 | 2.67 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.034933 | 0.034933 | 0.034933 | 0.0 | 0.38 Other | | 0.7612 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 128 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 : 132477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132477 -378.42423 -378.42423 -278.53955 222.75453 65.277515 -1123.6507 -378.42423 0 132500 -378.42766 -378.42766 48.323617 -3.1422191 134.70013 13.412939 -378.42766 0 132600 -378.42818 -378.42818 -18.025679 -0.355029 3.7525201 -57.474528 -378.42818 0 132700 -378.42825 -378.42825 19.405271 38.334363 16.681815 3.1996361 -378.42825 0 132800 -378.42826 -378.42826 -0.34524519 -0.9980988 -0.54182356 0.50418679 -378.42826 0 132900 -378.42826 -378.42826 0.00083811914 -0.051656674 0.067496248 -0.013325216 -378.42826 0 133000 -378.42826 -378.42826 -8.8896418e-06 -0.00025013029 -7.958012e-05 0.00030304148 -378.42826 0 133100 -378.42826 -378.42826 -8.1890682e-06 -1.4626047e-05 -2.0339587e-06 -7.9071991e-06 -378.42826 0 133200 -378.42826 -378.42826 -1.6538387e-08 -1.5422824e-08 -2.1317068e-08 -1.2875268e-08 -378.42826 0 133244 -378.42826 -378.42826 8.1216419e-09 3.1984946e-09 2.8163122e-08 -6.9966911e-09 -378.42826 0 Loop time of 7.64382 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.424227475 -378.42825741 -378.42825741 Force two-norm initial, final = 1.06338 2.62053e-11 Force max component initial, final = 0.993754 2.49009e-11 Final line search alpha, max atom move = 1 2.49009e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6783 | 5.6783 | 5.6783 | 0.0 | 74.29 Neigh | 1.1022 | 1.1022 | 1.1022 | 0.0 | 14.42 Comm | 0.3293 | 0.3293 | 0.3293 | 0.0 | 4.31 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.02 Other | | 0.5317 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 272 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133244 -378.5646 -378.5646 -317.73983 323.11826 14.365156 -1290.7029 -378.5646 0 133300 -378.56976 -378.56976 21.370878 10.393536 24.969887 28.749211 -378.56976 0 133400 -378.57011 -378.57011 14.189828 13.342675 15.169299 14.057509 -378.57011 0 133500 -378.57012 -378.57012 -3.5539681 -3.2013436 -8.0469363 0.58637568 -378.57012 0 133600 -378.57012 -378.57012 -0.10309059 0.40474821 0.26886343 -0.98288342 -378.57012 0 133700 -378.57012 -378.57012 -0.23807572 -0.25205283 -0.16122488 -0.30094944 -378.57012 0 133800 -378.57012 -378.57012 -0.1891694 -0.092980381 -0.36229454 -0.11223329 -378.57012 0 133900 -378.57012 -378.57012 -0.16331323 -0.3525915 -0.24032999 0.10298181 -378.57012 0 134000 -378.57012 -378.57012 0.18988899 0.17743674 0.092163532 0.30006669 -378.57012 0 134100 -378.57012 -378.57012 0.0024682561 -0.0033564083 -0.03772063 0.048481806 -378.57012 0 134200 -378.57012 -378.57012 0.0022774407 0.0080874007 -0.026572689 0.02531761 -378.57012 0 134253 -378.57012 -378.57012 -0.0023601238 0.020652409 -0.00048343632 -0.027249344 -378.57012 0 Loop time of 8.94237 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.564600146 -378.570120217 -378.570120217 Force two-norm initial, final = 1.23202 3.09356e-05 Force max component initial, final = 1.14115 2.4094e-05 Final line search alpha, max atom move = 1 2.4094e-05 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1307 | 7.1307 | 7.1307 | 0.0 | 79.74 Neigh | 0.62351 | 0.62351 | 0.62351 | 0.0 | 6.97 Comm | 0.35664 | 0.35664 | 0.35664 | 0.0 | 3.99 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.02 Other | | 0.8289 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 143 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 : 134253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134253 -378.72193 -378.72193 -226.92023 452.61979 128.75861 -1262.1391 -378.72193 0 134300 -378.72785 -378.72785 -96.573447 -197.09061 14.769565 -107.39929 -378.72785 0 134400 -378.72821 -378.72821 -2.7134519 -0.26884521 5.1071078 -12.978618 -378.72821 0 134500 -378.72825 -378.72825 0.057085267 2.3881591 -0.037315788 -2.1795875 -378.72825 0 134600 -378.72826 -378.72826 -0.04297998 0.017008692 0.024070469 -0.1700191 -378.72826 0 134700 -378.72826 -378.72826 0.0073537465 -0.011364635 0.011434137 0.021991737 -378.72826 0 134800 -378.72826 -378.72826 0.0035112966 -0.010368853 0.003993673 0.01690907 -378.72826 0 134862 -378.72826 -378.72826 9.4100715e-05 -4.7750253e-05 0.00032434566 5.7067361e-06 -378.72826 0 Loop time of 5.67337 on 1 procs for 609 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 = -378.721927475 -378.728256164 -378.728256164 Force two-norm initial, final = 1.25338 4.92209e-07 Force max component initial, final = 1.11548 2.86581e-07 Final line search alpha, max atom move = 1 2.86581e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.467 | 4.467 | 4.467 | 0.0 | 78.74 Neigh | 0.4837 | 0.4837 | 0.4837 | 0.0 | 8.53 Comm | 0.24203 | 0.24203 | 0.24203 | 0.0 | 4.27 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017608 | 0.017608 | 0.017608 | 0.0 | 0.31 Other | | 0.4627 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 152 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 : 134862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134862 -378.88965 -378.88965 -241.47843 443.77663 168.89065 -1337.1026 -378.88965 0 134900 -378.89617 -378.89617 146.92135 224.87248 190.43723 25.454353 -378.89617 0 135000 -378.89682 -378.89682 3.2664276 3.7220932 -0.85455389 6.9317434 -378.89682 0 135100 -378.89683 -378.89683 0.19407729 -0.24559157 0.57295203 0.25487142 -378.89683 0 135200 -378.89683 -378.89683 0.1025964 0.059592629 0.16535143 0.082845134 -378.89683 0 135224 -378.89683 -378.89683 -0.014953802 -0.021816351 -0.0027991124 -0.020245944 -378.89683 0 Loop time of 3.60911 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.889651092 -378.896830314 -378.896830314 Force two-norm initial, final = 1.32129 5.2627e-05 Force max component initial, final = 1.18136 1.92648e-05 Final line search alpha, max atom move = 1 1.92648e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6449 | 2.6449 | 2.6449 | 0.0 | 73.28 Neigh | 0.54563 | 0.54563 | 0.54563 | 0.0 | 15.12 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 5.53 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.218 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 137 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 : 135224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135224 -379.06165 -379.06165 -243.77807 401.50751 217.19961 -1350.0413 -379.06165 0 135300 -379.06902 -379.06902 130.68051 158.45405 83.736303 149.85119 -379.06902 0 135400 -379.06932 -379.06932 13.928102 5.5769808 8.4290616 27.778265 -379.06932 0 135500 -379.06933 -379.06933 3.3177358 3.9958576 -0.1573015 6.1146513 -379.06933 0 135600 -379.06933 -379.06933 -0.065140695 -0.04360634 0.0042987467 -0.15611449 -379.06933 0 135700 -379.06933 -379.06933 -0.003420654 0.0093722857 0.029830974 -0.049465222 -379.06933 0 135800 -379.06933 -379.06933 -0.00054744784 -0.00027158635 -0.0026939789 0.0013232217 -379.06933 0 135900 -379.06933 -379.06933 -5.5269667e-06 -6.3469747e-06 -5.4148196e-06 -4.819106e-06 -379.06933 0 136000 -379.06933 -379.06933 -3.3752693e-08 -2.8671085e-08 -2.5782914e-08 -4.6804079e-08 -379.06933 0 136081 -379.06933 -379.06933 1.8633988e-09 -4.1497711e-09 8.5092812e-09 1.2306863e-09 -379.06933 0 Loop time of 7.88254 on 1 procs for 857 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.061653973 -379.069326491 -379.069326491 Force two-norm initial, final = 1.32895 1.27621e-11 Force max component initial, final = 1.19242 7.51359e-12 Final line search alpha, max atom move = 1 7.51359e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1984 | 6.1984 | 6.1984 | 0.0 | 78.63 Neigh | 0.74188 | 0.74188 | 0.74188 | 0.0 | 9.41 Comm | 0.36282 | 0.36282 | 0.36282 | 0.0 | 4.60 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.022251 | 0.022251 | 0.022251 | 0.0 | 0.28 Other | | 0.5569 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 187 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136081 -379.23056 -379.23056 -256.58558 304.18313 228.07302 -1302.0129 -379.23056 0 136100 -379.23662 -379.23662 341.03567 401.11877 368.8946 253.09366 -379.23662 0 136200 -379.23811 -379.23811 29.107213 2.6748342 7.2657693 77.381037 -379.23811 0 136300 -379.23814 -379.23814 9.5763424 6.1955493 12.035648 10.49783 -379.23814 0 136400 -379.23814 -379.23814 2.2878953 1.848449 2.315739 2.699498 -379.23814 0 136500 -379.23814 -379.23814 0.095495521 0.37672231 -0.28901965 0.19878391 -379.23814 0 136571 -379.23814 -379.23814 -0.019491322 0.0064198372 -0.051297996 -0.013595807 -379.23814 0 Loop time of 4.7327 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.230562698 -379.23814344 -379.23814344 Force two-norm initial, final = 1.26858 4.75169e-05 Force max component initial, final = 1.14965 4.52808e-05 Final line search alpha, max atom move = 1 4.52808e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4193 | 3.4193 | 3.4193 | 0.0 | 72.25 Neigh | 0.76996 | 0.76996 | 0.76996 | 0.0 | 16.27 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 4.29 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.02 Other | | 0.3391 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 152 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 : 136571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136571 -379.38795 -379.38795 -231.62257 208.95547 270.02129 -1173.8445 -379.38795 0 136600 -379.39358 -379.39358 226.83638 237.04977 122.16716 321.29221 -379.39358 0 136700 -379.39435 -379.39435 19.397662 33.860492 27.615297 -3.2828021 -379.39435 0 136800 -379.39446 -379.39446 -0.63197288 0.37804336 0.14507165 -2.4190337 -379.39446 0 136900 -379.39446 -379.39446 0.13728145 -0.73265391 -1.2200676 2.3645658 -379.39446 0 137000 -379.39446 -379.39446 1.1060076 1.0354925 0.71541406 1.5671162 -379.39446 0 137100 -379.39446 -379.39446 -0.051163756 0.11099663 -0.14668511 -0.11780279 -379.39446 0 137200 -379.39446 -379.39446 0.16938657 -0.004421052 0.30749151 0.20508927 -379.39446 0 137300 -379.39446 -379.39446 -0.00093825141 0.0032721614 -0.0034130322 -0.0026738834 -379.39446 0 137400 -379.39446 -379.39446 -0.00058404819 -0.00037324828 -0.0010926193 -0.00028627702 -379.39446 0 137500 -379.39446 -379.39446 -3.6354551e-07 4.6803755e-06 -3.8249407e-06 -1.9460714e-06 -379.39446 0 137544 -379.39446 -379.39446 -3.2979091e-08 -1.6138924e-07 -1.4035742e-07 2.0280939e-07 -379.39446 0 Loop time of 8.94813 on 1 procs for 973 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 = -379.387948895 -379.394459846 -379.394459846 Force two-norm initial, final = 1.14646 4.26311e-10 Force max component initial, final = 1.03615 1.7906e-10 Final line search alpha, max atom move = 1 1.7906e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0212 | 7.0212 | 7.0212 | 0.0 | 78.47 Neigh | 0.8296 | 0.8296 | 0.8296 | 0.0 | 9.27 Comm | 0.29688 | 0.29688 | 0.29688 | 0.0 | 3.32 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.01 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.20 Other | | 0.7817 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 204 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137544 -379.52358 -379.52358 -189.58188 66.795199 336.66778 -972.20862 -379.52358 0 137600 -379.52798 -379.52798 69.265638 74.243347 107.24133 26.31224 -379.52798 0 137700 -379.52835 -379.52835 -26.874208 -13.744031 -17.940665 -48.937928 -379.52835 0 137800 -379.52838 -379.52838 -1.5766598 -9.5419626 -1.4841466 6.2961299 -379.52838 0 137900 -379.52838 -379.52838 -0.10225475 -0.43148788 0.040672112 0.084051508 -379.52838 0 138000 -379.52838 -379.52838 0.00050227812 0.00041432299 -0.00079818244 0.0018906938 -379.52838 0 138088 -379.52838 -379.52838 0.0021960387 0.0013517105 0.0020727647 0.0031636409 -379.52838 0 Loop time of 5.4692 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523578113 -379.528382039 -379.528382039 Force two-norm initial, final = 0.969307 3.63832e-06 Force max component initial, final = 0.857943 2.79239e-06 Final line search alpha, max atom move = 1 2.79239e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0332 | 4.0332 | 4.0332 | 0.0 | 73.74 Neigh | 0.89797 | 0.89797 | 0.89797 | 0.0 | 16.42 Comm | 0.23838 | 0.23838 | 0.23838 | 0.0 | 4.36 Output | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.38 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.02 Other | | 0.2779 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 214 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138088 -379.62861 -379.62861 -109.38226 -93.152729 466.92628 -701.92032 -379.62861 0 138100 -379.6308 -379.6308 -10.728545 -5.1793011 9.3930256 -36.399359 -379.6308 0 138200 -379.63124 -379.63124 -8.0578329 -10.987432 -10.971671 -2.2143961 -379.63124 0 138300 -379.63126 -379.63126 -2.2037158 -2.9251199 -1.4329161 -2.2531113 -379.63126 0 138400 -379.63127 -379.63127 -0.076652472 0.012771095 -0.17727244 -0.065456069 -379.63127 0 138464 -379.63127 -379.63127 -0.006914703 0.03068801 4.2550918e-05 -0.05147467 -379.63127 0 Loop time of 3.93317 on 1 procs for 376 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 = -379.628609169 -379.631268348 -379.631268348 Force two-norm initial, final = 0.792052 6.97998e-05 Force max component initial, final = 0.619287 4.54228e-05 Final line search alpha, max atom move = 1 4.54228e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.722 | 2.722 | 2.722 | 0.0 | 69.21 Neigh | 0.6236 | 0.6236 | 0.6236 | 0.0 | 15.85 Comm | 0.16249 | 0.16249 | 0.16249 | 0.0 | 4.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.02 Other | | 0.4241 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 176 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138464 -379.69758 -379.69758 -93.527867 -155.61411 458.12353 -583.09302 -379.69758 0 138500 -379.69886 -379.69886 4.5379847 -3.0226644 6.5986912 10.037927 -379.69886 0 138600 -379.69894 -379.69894 0.35776829 -1.3902143 2.0532807 0.41023846 -379.69894 0 138700 -379.69894 -379.69894 -0.66016257 -0.65210734 -0.79950804 -0.52887231 -379.69894 0 138800 -379.69894 -379.69894 0.058105717 -0.044908766 -0.12156096 0.34078688 -379.69894 0 138900 -379.69894 -379.69894 -0.014292264 -0.01614817 -0.014064365 -0.012664256 -379.69894 0 139000 -379.69894 -379.69894 -4.7849333e-05 -7.3727994e-05 -2.1381601e-05 -4.8438403e-05 -379.69894 0 139100 -379.69894 -379.69894 -1.6261971e-07 -6.0203743e-07 -4.0295959e-08 1.5447425e-07 -379.69894 0 139125 -379.69894 -379.69894 2.0644464e-08 -1.0644975e-07 1.3453423e-07 3.384891e-08 -379.69894 0 Loop time of 5.84458 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 = -379.697575779 -379.698942374 -379.698942374 Force two-norm initial, final = 0.691388 1.57543e-10 Force max component initial, final = 0.5144 1.18649e-10 Final line search alpha, max atom move = 1 1.18649e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0348 | 5.0348 | 5.0348 | 0.0 | 86.14 Neigh | 0.38594 | 0.38594 | 0.38594 | 0.0 | 6.60 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 2.09 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.03 Other | | 0.2998 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 139125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139125 -379.7312 -379.7312 15.001844 -235.43569 502.37151 -221.93028 -379.7312 0 139200 -379.73154 -379.73154 0.76497639 1.0235471 0.97324113 0.29814096 -379.73154 0 139300 -379.73155 -379.73155 -0.40991024 -0.074552889 0.74419389 -1.8993717 -379.73155 0 139400 -379.73155 -379.73155 1.3321184 1.1708865 1.8825543 0.94291445 -379.73155 0 139500 -379.73155 -379.73155 -0.010959105 -0.00087971995 0.082085965 -0.11408356 -379.73155 0 139571 -379.73155 -379.73155 -0.1180348 -0.01419951 -0.12330396 -0.21660094 -379.73155 0 Loop time of 3.89989 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.731195591 -379.73154879 -379.73154879 Force two-norm initial, final = 0.533928 0.000230851 Force max component initial, final = 0.443155 0.00019109 Final line search alpha, max atom move = 1 0.00019109 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.202 | 3.202 | 3.202 | 0.0 | 82.11 Neigh | 0.21933 | 0.21933 | 0.21933 | 0.0 | 5.62 Comm | 0.1409 | 0.1409 | 0.1409 | 0.0 | 3.61 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.03 Other | | 0.3365 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 139571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139571 -379.73372 -379.73372 66.021845 -490.39245 515.71308 172.74491 -379.73372 0 139600 -379.73389 -379.73389 -3.7423325 2.4153704 1.1187819 -14.76115 -379.73389 0 139700 -379.73392 -379.73392 -6.8744801 -7.091408 -8.9662907 -4.5657416 -379.73392 0 139800 -379.73393 -379.73393 2.5067541 2.2159222 1.9449607 3.3593795 -379.73393 0 139900 -379.73393 -379.73393 -0.087811418 -0.040153576 -0.1173047 -0.10597598 -379.73393 0 140000 -379.73393 -379.73393 -0.065134909 0.014473272 0.0070707005 -0.2169487 -379.73393 0 140100 -379.73393 -379.73393 -0.0082192905 -0.028617015 -0.023434726 0.02739387 -379.73393 0 140108 -379.73393 -379.73393 -0.021492984 -0.012860383 -0.0098416703 -0.041776897 -379.73393 0 Loop time of 5.18155 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.733717266 -379.733928962 -379.733928962 Force two-norm initial, final = 0.646302 4.3481e-05 Force max component initial, final = 0.454929 3.68524e-05 Final line search alpha, max atom move = 1 3.68524e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.777 | 3.777 | 3.777 | 0.0 | 72.89 Neigh | 0.70396 | 0.70396 | 0.70396 | 0.0 | 13.59 Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 4.93 Output | 0.016526 | 0.016526 | 0.016526 | 0.0 | 0.32 Modify | 0.017391 | 0.017391 | 0.017391 | 0.0 | 0.34 Other | | 0.4115 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 164 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140108 -379.70213 -379.70213 -157.89456 -110.38882 -208.69627 -154.5986 -379.70213 0 140200 -379.70234 -379.70234 11.145149 4.2169506 20.487022 8.7314738 -379.70234 0 140300 -379.70235 -379.70235 -0.1550685 -0.99231292 0.41315974 0.11394768 -379.70235 0 140400 -379.70235 -379.70235 0.086259057 0.12312576 0.13875379 -0.0031023785 -379.70235 0 140500 -379.70235 -379.70235 0.017908679 -0.047253102 0.098046696 0.0029324441 -379.70235 0 140600 -379.70235 -379.70235 7.860331e-06 0.00085918082 -0.001195972 0.00036037217 -379.70235 0 140700 -379.70235 -379.70235 -1.1655703e-06 -5.0662266e-07 3.5407253e-06 -6.5308136e-06 -379.70235 0 140744 -379.70235 -379.70235 4.4374493e-08 -1.4828154e-07 1.3129917e-06 -1.0315867e-06 -379.70235 0 Loop time of 5.4396 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 = -379.702131875 -379.702346737 -379.702346737 Force two-norm initial, final = 0.258675 1.50666e-09 Force max component initial, final = 0.184107 1.15836e-09 Final line search alpha, max atom move = 1 1.15836e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5355 | 4.5355 | 4.5355 | 0.0 | 83.38 Neigh | 0.30619 | 0.30619 | 0.30619 | 0.0 | 5.63 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 2.40 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0176 | 0.0176 | 0.0176 | 0.0 | 0.32 Other | | 0.4495 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 140744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140744 -379.67288 -379.67288 2.0777234 -617.23483 534.82362 88.644379 -379.67288 0 140800 -379.67324 -379.67324 -2.9460036 -2.2976506 -2.3442009 -4.1961594 -379.67324 0 140900 -379.67325 -379.67325 -5.8154674 -8.7991141 -3.7561912 -4.8910968 -379.67325 0 141000 -379.67325 -379.67325 0.58064794 0.71222113 -0.15409758 1.1838203 -379.67325 0 141100 -379.67325 -379.67325 -0.024484473 0.70968201 -0.79627602 0.013140589 -379.67325 0 141155 -379.67325 -379.67325 0.0024988834 0.063152524 -0.063778002 0.0081221282 -379.67325 0 Loop time of 3.52958 on 1 procs for 411 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 = -379.672881724 -379.6732476 -379.6732476 Force two-norm initial, final = 0.729059 8.12846e-05 Force max component initial, final = 0.544505 5.62456e-05 Final line search alpha, max atom move = 1 5.62456e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7183 | 2.7183 | 2.7183 | 0.0 | 77.02 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 4.39 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 4.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.017177 | 0.017177 | 0.017177 | 0.0 | 0.49 Other | | 0.485 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141155 -379.62452 -379.62452 86.768016 -674.13067 507.7642 426.67051 -379.62452 0 141200 -379.6253 -379.6253 -2.5482731 -30.091335 36.65645 -14.209934 -379.6253 0 141300 -379.62535 -379.62535 -2.7173881 -4.0504933 1.3956266 -5.4972976 -379.62535 0 141400 -379.62536 -379.62536 -0.0016296601 -0.022887626 -0.030654304 0.04865295 -379.62536 0 141500 -379.62536 -379.62536 0.0058327318 0.0060337912 0.0061791759 0.0052852282 -379.62536 0 141511 -379.62536 -379.62536 0.0040671316 0.0080041027 0.0044016858 -0.00020439366 -379.62536 0 Loop time of 3.3564 on 1 procs for 356 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 = -379.624523871 -379.625357109 -379.625357109 Force two-norm initial, final = 0.844097 9.09926e-06 Force max component initial, final = 0.594698 7.06405e-06 Final line search alpha, max atom move = 1 7.06405e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.468 | 2.468 | 2.468 | 0.0 | 73.53 Neigh | 0.38536 | 0.38536 | 0.38536 | 0.0 | 11.48 Comm | 0.20409 | 0.20409 | 0.20409 | 0.0 | 6.08 Output | 0.016479 | 0.016479 | 0.016479 | 0.0 | 0.49 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.02 Other | | 0.2817 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 141511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141511 -379.56671 -379.56671 11.945555 -704.52791 428.58347 311.7811 -379.56671 0 141600 -379.56757 -379.56757 10.372848 5.0201678 -6.2273991 32.325776 -379.56757 0 141700 -379.56758 -379.56758 3.031464 4.8597337 0.99925996 3.2353984 -379.56758 0 141800 -379.56758 -379.56758 0.029632946 -0.073001491 0.00013479479 0.16176553 -379.56758 0 141900 -379.56758 -379.56758 -0.043862632 0.21880625 0.32920808 -0.67960223 -379.56758 0 142000 -379.56758 -379.56758 -0.0001475977 -0.00017955098 -0.0024143813 0.0021511392 -379.56758 0 142022 -379.56758 -379.56758 -0.00036342821 -0.00010208241 -0.000577582 -0.00041062021 -379.56758 0 Loop time of 4.51228 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 = -379.566712973 -379.567576547 -379.567576547 Force two-norm initial, final = 0.790885 6.3345e-07 Force max component initial, final = 0.621555 5.0944e-07 Final line search alpha, max atom move = 1 5.0944e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5678 | 3.5678 | 3.5678 | 0.0 | 79.07 Neigh | 0.33895 | 0.33895 | 0.33895 | 0.0 | 7.51 Comm | 0.16141 | 0.16141 | 0.16141 | 0.0 | 3.58 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.02 Other | | 0.4428 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 142022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142022 -379.50811 -379.50811 37.891579 -654.80517 316.03868 452.44122 -379.50811 0 142100 -379.50901 -379.50901 9.3851891 4.4947716 30.333326 -6.6725303 -379.50901 0 142200 -379.50903 -379.50903 0.052476417 -0.29249492 0.0009493905 0.44897478 -379.50903 0 142300 -379.50903 -379.50903 -0.12643951 -0.20941727 -0.18573699 0.01583573 -379.50903 0 142400 -379.50903 -379.50903 0.00016094737 0.014457944 -0.0059633407 -0.0080117613 -379.50903 0 142478 -379.50903 -379.50903 6.0734964e-05 8.9645951e-05 3.8211318e-05 5.4347623e-05 -379.50903 0 Loop time of 4.05743 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 = -379.508107763 -379.509026286 -379.509026286 Force two-norm initial, final = 0.769636 1.08409e-07 Force max component initial, final = 0.577695 7.91168e-08 Final line search alpha, max atom move = 1 7.91168e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3102 | 3.3102 | 3.3102 | 0.0 | 81.58 Neigh | 0.26603 | 0.26603 | 0.26603 | 0.0 | 6.56 Comm | 0.13022 | 0.13022 | 0.13022 | 0.0 | 3.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.02 Other | | 0.3498 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 142478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142478 -379.4558 -379.4558 3.2590813 -467.91193 253.19784 224.49134 -379.4558 0 142500 -379.45641 -379.45641 66.017876 74.2925 47.954883 75.806244 -379.45641 0 142600 -379.45646 -379.45646 -0.9252167 7.8602417 5.4968499 -16.132742 -379.45646 0 142700 -379.45647 -379.45647 1.271529 -0.63237139 9.7524312 -5.3054727 -379.45647 0 142800 -379.45647 -379.45647 -0.0031570567 0.088408764 -0.20988737 0.11200744 -379.45647 0 142900 -379.45647 -379.45647 2.9929183e-05 -0.0004204645 0.00094262779 -0.00043237574 -379.45647 0 Loop time of 3.7922 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.455797861 -379.456470192 -379.456470192 Force two-norm initial, final = 0.525676 5.05203e-06 Force max component initial, final = 0.412824 1.1685e-06 Final line search alpha, max atom move = 1 1.1685e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0424 | 3.0424 | 3.0424 | 0.0 | 80.23 Neigh | 0.29219 | 0.29219 | 0.29219 | 0.0 | 7.71 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 3.39 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.02 Other | | 0.3281 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 142900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142900 -379.41569 -379.41569 50.60924 -336.7701 177.30173 311.2961 -379.41569 0 143000 -379.41612 -379.41612 -7.3706682 -10.251342 -2.9975193 -8.8631436 -379.41612 0 143100 -379.41612 -379.41612 -0.0049929049 2.107754 -0.94341958 -1.1793131 -379.41612 0 143200 -379.41612 -379.41612 0.36264586 0.48037979 0.33831119 0.26924661 -379.41612 0 143300 -379.41612 -379.41612 0.00080070407 0.014207315 0.011597077 -0.02340228 -379.41612 0 143400 -379.41612 -379.41612 -5.7389488e-06 -4.123993e-05 -0.00014862123 0.00017264432 -379.41612 0 143500 -379.41612 -379.41612 1.6002623e-08 3.5750443e-06 -4.268716e-06 7.4167963e-07 -379.41612 0 143600 -379.41612 -379.41612 -3.0031428e-09 -2.2874675e-08 5.6279183e-09 8.2373279e-09 -379.41612 0 143692 -379.41612 -379.41612 -3.7593723e-09 -5.8287846e-09 -5.6384996e-09 1.8916729e-10 -379.41612 0 Loop time of 6.78128 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 = -379.415694643 -379.416122737 -379.416122737 Force two-norm initial, final = 0.446498 8.29377e-12 Force max component initial, final = 0.297135 5.14378e-12 Final line search alpha, max atom move = 1 5.14378e-12 Iterations, force evaluations = 792 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.056 | 6.056 | 6.056 | 0.0 | 89.30 Neigh | 0.19795 | 0.19795 | 0.19795 | 0.0 | 2.92 Comm | 0.21197 | 0.21197 | 0.21197 | 0.0 | 3.13 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.02 Other | | 0.3135 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 143692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143692 -379.38955 -379.38955 -21.967444 -237.28542 129.61478 41.768306 -379.38955 0 143700 -379.38967 -379.38967 3.8395103 -8.0486567 -12.337715 31.904902 -379.38967 0 143800 -379.38969 -379.38969 6.2658308 0.81197682 -1.6549397 19.640455 -379.38969 0 143900 -379.3897 -379.3897 -0.89505144 -0.48132331 -0.71627213 -1.4875589 -379.3897 0 144000 -379.3897 -379.3897 -0.21637905 -0.18367523 -0.63067909 0.16521716 -379.3897 0 144100 -379.3897 -379.3897 -0.3608032 -0.51145283 -0.94020015 0.36924339 -379.3897 0 144200 -379.3897 -379.3897 0.18523343 0.18700199 -0.14223251 0.5109308 -379.3897 0 144300 -379.3897 -379.3897 -0.034968473 0.12451073 -0.085852141 -0.143564 -379.3897 0 144400 -379.3897 -379.3897 0.0011959263 -0.019433349 -0.02657761 0.049598737 -379.3897 0 144500 -379.3897 -379.3897 -0.00039295345 0.00020385227 -0.00011805234 -0.0012646603 -379.3897 0 144504 -379.3897 -379.3897 0.01496742 0.019529238 0.018359444 0.0070135794 -379.3897 0 Loop time of 6.9098 on 1 procs for 812 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389553629 -379.389697434 -379.389697434 Force two-norm initial, final = 0.249773 2.45106e-05 Force max component initial, final = 0.209368 1.72331e-05 Final line search alpha, max atom move = 1 1.72331e-05 Iterations, force evaluations = 812 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0658 | 6.0658 | 6.0658 | 0.0 | 87.79 Neigh | 0.17001 | 0.17001 | 0.17001 | 0.0 | 2.46 Comm | 0.22464 | 0.22464 | 0.22464 | 0.0 | 3.25 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Modify | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.26 Other | | 0.431 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 144504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144504 -379.38074 -379.38074 -31.57555 -162.30768 49.043196 18.537833 -379.38074 0 144600 -379.38078 -379.38078 3.0624123 7.128294 0.12232886 1.9366141 -379.38078 0 144700 -379.38078 -379.38078 -0.11116083 0.40339283 0.010946187 -0.74782151 -379.38078 0 144800 -379.38078 -379.38078 -0.09076413 -0.21788124 -0.16861066 0.11419951 -379.38078 0 144900 -379.38078 -379.38078 0.037747302 0.033873555 0.048473563 0.030894788 -379.38078 0 144935 -379.38078 -379.38078 -0.0019823385 -0.0056029433 0.0040757526 -0.0044198247 -379.38078 0 Loop time of 3.63028 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.380743692 -379.3807819 -379.3807819 Force two-norm initial, final = 0.152999 1.6345e-05 Force max component initial, final = 0.143209 4.94391e-06 Final line search alpha, max atom move = 1 4.94391e-06 Iterations, force evaluations = 431 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8699 | 2.8699 | 2.8699 | 0.0 | 79.06 Neigh | 0.060779 | 0.060779 | 0.060779 | 0.0 | 1.67 Comm | 0.20265 | 0.20265 | 0.20265 | 0.0 | 5.58 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.02 Other | | 0.4958 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 144935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144935 -379.38977 -379.38977 -65.164081 -12.831341 -42.614937 -140.04596 -379.38977 0 145000 -379.38982 -379.38982 -0.49509199 -0.25227885 -0.86538723 -0.3676099 -379.38982 0 145100 -379.38982 -379.38982 -0.55710372 -0.59927284 -1.066561 -0.0054773402 -379.38982 0 145200 -379.38982 -379.38982 0.065937132 0.057684415 0.023892201 0.11623478 -379.38982 0 145300 -379.38982 -379.38982 -0.014697506 -0.00038721215 -0.022217515 -0.02148779 -379.38982 0 145400 -379.38982 -379.38982 9.5030785e-08 2.911334e-07 1.6889282e-08 -2.2930321e-08 -379.38982 0 145469 -379.38982 -379.38982 -9.00664e-09 -7.9655767e-09 -7.9716778e-09 -1.1082665e-08 -379.38982 0 Loop time of 4.57409 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389774587 -379.389817133 -379.389817133 Force two-norm initial, final = 0.132488 1.95349e-11 Force max component initial, final = 0.123564 9.77833e-12 Final line search alpha, max atom move = 1 9.77833e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9961 | 3.9961 | 3.9961 | 0.0 | 87.36 Neigh | 0.15578 | 0.15578 | 0.15578 | 0.0 | 3.41 Comm | 0.095532 | 0.095532 | 0.095532 | 0.0 | 2.09 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.03 Other | | 0.3253 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 145469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145469 -379.4153 -379.4153 -47.569321 222.0957 -132.83599 -231.96768 -379.4153 0 145500 -379.41547 -379.41547 -2.846746 -4.2879733 2.3244836 -6.5767482 -379.41547 0 145600 -379.41549 -379.41549 1.6582618 -1.2314805 3.0979931 3.1082727 -379.41549 0 145700 -379.41549 -379.41549 1.1117108 -2.3281437 4.1849982 1.4782778 -379.41549 0 145800 -379.41549 -379.41549 0.089182008 0.011672387 0.090946446 0.16492719 -379.41549 0 145886 -379.41549 -379.41549 0.0080149804 0.0077734391 0.0082216638 0.0080498382 -379.41549 0 Loop time of 3.64256 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.415295665 -379.415486556 -379.415486556 Force two-norm initial, final = 0.313583 1.28946e-05 Force max component initial, final = 0.204658 7.25388e-06 Final line search alpha, max atom move = 1 7.25388e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1789 | 3.1789 | 3.1789 | 0.0 | 87.27 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 3.03 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 4.25 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.03 Other | | 0.1975 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 145886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145886 -379.45496 -379.45496 -95.988627 299.0423 -220.06933 -366.93885 -379.45496 0 145900 -379.45533 -379.45533 -102.0183 -122.21413 -172.71159 -11.129182 -379.45533 0 146000 -379.45544 -379.45544 6.7079503 -2.577828 7.6669593 15.03472 -379.45544 0 146100 -379.45545 -379.45545 -0.39899161 -0.27718365 -0.49765951 -0.42213166 -379.45545 0 146200 -379.45545 -379.45545 0.031194157 -0.012104107 -0.1303632 0.23604978 -379.45545 0 146300 -379.45545 -379.45545 1.166943e-05 -0.00010008276 3.2287012e-06 0.00013186235 -379.45545 0 146347 -379.45545 -379.45545 -5.1208772e-06 -5.7163186e-06 -3.5223331e-06 -6.12398e-06 -379.45545 0 Loop time of 4.13987 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 = -379.454961934 -379.455445436 -379.455445436 Force two-norm initial, final = 0.472485 2.58404e-08 Force max component initial, final = 0.323726 5.40305e-09 Final line search alpha, max atom move = 1 5.40305e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3787 | 3.3787 | 3.3787 | 0.0 | 81.61 Neigh | 0.29889 | 0.29889 | 0.29889 | 0.0 | 7.22 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 2.66 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.03 Other | | 0.3508 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146347 -379.5065 -379.5065 -117.23752 414.7359 -302.35147 -464.09699 -379.5065 0 146400 -379.50726 -379.50726 30.072271 29.732266 49.707158 10.777389 -379.50726 0 146500 -379.5073 -379.5073 0.78757813 -0.35001971 1.4312596 1.2814945 -379.5073 0 146600 -379.5073 -379.5073 0.19783755 0.22896256 0.37727973 -0.01272963 -379.5073 0 146700 -379.5073 -379.5073 0.079348078 0.33569496 0.59151154 -0.68916226 -379.5073 0 146800 -379.5073 -379.5073 -0.00060959424 -0.046214699 0.031236168 0.013149748 -379.5073 0 146828 -379.5073 -379.5073 -0.014168641 -0.0072160287 -0.023902729 -0.011387164 -379.5073 0 Loop time of 4.29683 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.506504641 -379.507301413 -379.507301413 Force two-norm initial, final = 0.625076 2.4255e-05 Force max component initial, final = 0.40941 2.10871e-05 Final line search alpha, max atom move = 1 2.10871e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6996 | 3.6996 | 3.6996 | 0.0 | 86.10 Neigh | 0.3105 | 0.3105 | 0.3105 | 0.0 | 7.23 Comm | 0.078818 | 0.078818 | 0.078818 | 0.0 | 1.83 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.02 Other | | 0.2067 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 146828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146828 -379.56422 -379.56422 -79.166137 615.01168 -351.19828 -501.31182 -379.56422 0 146900 -379.56521 -379.56521 10.498217 27.582212 -49.218268 53.130707 -379.56521 0 147000 -379.56523 -379.56523 0.15148905 0.31519743 1.0103651 -0.87109541 -379.56523 0 147100 -379.56523 -379.56523 -0.87483036 -0.58269757 -0.89854461 -1.1432489 -379.56523 0 147200 -379.56523 -379.56523 -0.0022150689 -0.010371169 0.0069013845 -0.0031754218 -379.56523 0 147300 -379.56523 -379.56523 -4.1501032e-07 1.4991279e-07 -1.1579039e-07 -1.2791534e-06 -379.56523 0 147369 -379.56523 -379.56523 2.6924886e-07 3.2139576e-07 2.9498052e-07 1.9137029e-07 -379.56523 0 Loop time of 4.82238 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 = -379.564217908 -379.565227592 -379.565227592 Force two-norm initial, final = 0.779342 4.23107e-10 Force max component initial, final = 0.54249 2.83389e-10 Final line search alpha, max atom move = 1 2.83389e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0266 | 4.0266 | 4.0266 | 0.0 | 83.50 Neigh | 0.38281 | 0.38281 | 0.38281 | 0.0 | 7.94 Comm | 0.082074 | 0.082074 | 0.082074 | 0.0 | 1.70 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.02 Other | | 0.3295 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 147369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147369 -379.62298 -379.62298 -104.74523 648.14081 -412.29251 -550.08397 -379.62298 0 147400 -379.62399 -379.62399 -45.894006 -52.493006 -80.226716 -4.9622959 -379.62399 0 147500 -379.6241 -379.6241 -2.2826755 -3.7980617 0.79191123 -3.841876 -379.6241 0 147600 -379.6241 -379.6241 0.029370417 -0.20427582 0.17293863 0.11944844 -379.6241 0 147700 -379.6241 -379.6241 -0.062484992 0.22314353 -0.14481297 -0.26578554 -379.6241 0 147724 -379.6241 -379.6241 0.14950064 0.14715264 0.16282058 0.13852871 -379.6241 0 Loop time of 3.4909 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622976261 -379.624104257 -379.624104257 Force two-norm initial, final = 0.846636 0.000239781 Force max component initial, final = 0.571665 0.000143629 Final line search alpha, max atom move = 1 0.000143629 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5802 | 2.5802 | 2.5802 | 0.0 | 73.91 Neigh | 0.6085 | 0.6085 | 0.6085 | 0.0 | 17.43 Comm | 0.095869 | 0.095869 | 0.095869 | 0.0 | 2.75 Output | 0.016474 | 0.016474 | 0.016474 | 0.0 | 0.47 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.189 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147724 -379.67408 -379.67408 -137.19945 601.32284 -517.89064 -495.03056 -379.67408 0 147800 -379.67501 -379.67501 -15.893039 -7.0195333 -7.6202498 -33.039333 -379.67501 0 147900 -379.67505 -379.67505 0.57277738 3.6473352 2.7081011 -4.6371041 -379.67505 0 148000 -379.67505 -379.67505 -3.1947993 -2.1326506 -2.2692221 -5.1825251 -379.67505 0 148100 -379.67505 -379.67505 -0.014747977 -0.030845231 0.047322312 -0.060721012 -379.67505 0 148200 -379.67505 -379.67505 -0.01041368 -0.010323547 -0.015823828 -0.0050936656 -379.67505 0 148228 -379.67505 -379.67505 0.00065657512 -0.0013985074 0.0010980528 0.00227018 -379.67505 0 Loop time of 4.91905 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.674077023 -379.67504746 -379.67504746 Force two-norm initial, final = 0.835814 2.98271e-06 Force max component initial, final = 0.530326 2.0023e-06 Final line search alpha, max atom move = 1 2.0023e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7186 | 3.7186 | 3.7186 | 0.0 | 75.60 Neigh | 0.70753 | 0.70753 | 0.70753 | 0.0 | 14.38 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 2.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.02 Other | | 0.353 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 158 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 : 148228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148228 -379.70797 -379.70797 -81.40532 601.87113 -544.63377 -301.45332 -379.70797 0 148300 -379.70847 -379.70847 -4.4408973 -4.0538018 -4.0953571 -5.173533 -379.70847 0 148400 -379.70848 -379.70848 -0.46058711 -0.61837004 -0.20997963 -0.55341167 -379.70848 0 148500 -379.70848 -379.70848 -0.007997845 -0.032295286 0.0018864823 0.006415269 -379.70848 0 148600 -379.70848 -379.70848 -0.00046010044 -0.00069649614 -0.0019796409 0.0012958357 -379.70848 0 148655 -379.70848 -379.70848 1.625378e-05 -0.00016904634 -6.1580712e-05 0.00027938839 -379.70848 0 Loop time of 3.76769 on 1 procs for 427 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.707974438 -379.708481825 -379.708481825 Force two-norm initial, final = 0.768919 4.25362e-07 Force max component initial, final = 0.530753 2.46388e-07 Final line search alpha, max atom move = 1 2.46388e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0441 | 3.0441 | 3.0441 | 0.0 | 80.79 Neigh | 0.22153 | 0.22153 | 0.22153 | 0.0 | 5.88 Comm | 0.12348 | 0.12348 | 0.12348 | 0.0 | 3.28 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.02 Other | | 0.3775 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 148655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148655 -379.71751 -379.71751 -16.104912 572.61321 -541.47082 -79.457127 -379.71751 0 148700 -379.71772 -379.71772 -4.9180774 -7.0557685 -4.9074872 -2.7909767 -379.71772 0 148800 -379.71772 -379.71772 -0.11378509 0.083965055 -0.06095063 -0.36436969 -379.71772 0 148900 -379.71772 -379.71772 -0.32516697 -0.32040899 -0.27188825 -0.38320368 -379.71772 0 149000 -379.71772 -379.71772 0.0037549506 0.0039727622 0.0025979534 0.0046941361 -379.71772 0 149100 -379.71772 -379.71772 1.3683384e-09 -1.3955787e-08 2.0180462e-09 1.6042756e-08 -379.71772 0 149118 -379.71772 -379.71772 -1.0160754e-07 -9.0742798e-08 -3.6033917e-07 1.4625936e-07 -379.71772 0 Loop time of 3.87379 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.717513073 -379.717718741 -379.717718741 Force two-norm initial, final = 0.699279 3.65479e-10 Force max component initial, final = 0.504921 3.17836e-10 Final line search alpha, max atom move = 1 3.17836e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5044 | 3.5044 | 3.5044 | 0.0 | 90.46 Neigh | 0.042775 | 0.042775 | 0.042775 | 0.0 | 1.10 Comm | 0.041043 | 0.041043 | 0.041043 | 0.0 | 1.06 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.02 Other | | 0.2844 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 149118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149118 -379.69503 -379.69503 39.639609 457.81593 -540.07369 201.17659 -379.69503 0 149200 -379.69531 -379.69531 7.1549223 10.409572 7.3736892 3.6815054 -379.69531 0 149300 -379.69531 -379.69531 1.8435664 4.032917 -0.72505753 2.2228397 -379.69531 0 149400 -379.69531 -379.69531 -0.20337136 -0.24139605 -0.21239908 -0.15631894 -379.69531 0 149431 -379.69531 -379.69531 -0.046046778 -0.039688391 -0.030305242 -0.068146702 -379.69531 0 Loop time of 2.82563 on 1 procs for 313 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.695025166 -379.695313986 -379.695313986 Force two-norm initial, final = 0.652206 9.82588e-05 Force max component initial, final = 0.476222 6.00872e-05 Final line search alpha, max atom move = 1 6.00872e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.194 | 2.194 | 2.194 | 0.0 | 77.65 Neigh | 0.20574 | 0.20574 | 0.20574 | 0.0 | 7.28 Comm | 0.1173 | 0.1173 | 0.1173 | 0.0 | 4.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.3077 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149431 -379.63513 -379.63513 130.97655 329.03203 -512.46663 576.36425 -379.63513 0 149500 -379.63632 -379.63632 11.48459 7.3242103 16.164417 10.965143 -379.63632 0 149600 -379.63634 -379.63634 1.4855486 2.1442467 1.8056808 0.50671838 -379.63634 0 149700 -379.63635 -379.63635 0.54437727 -1.0326099 -0.20275741 2.8684991 -379.63635 0 149800 -379.63635 -379.63635 -1.2329993 -0.3333212 -1.9920034 -1.3736733 -379.63635 0 149900 -379.63635 -379.63635 0.0014692893 0.061795301 -0.039023827 -0.018363606 -379.63635 0 150000 -379.63635 -379.63635 -0.0042853772 -0.024299235 0.028282838 -0.016839735 -379.63635 0 150023 -379.63635 -379.63635 -0.0033203606 -0.0032166647 -0.0050081131 -0.0017363039 -379.63635 0 Loop time of 5.3318 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.635131915 -379.636346591 -379.636346591 Force two-norm initial, final = 0.757002 8.06274e-06 Force max component initial, final = 0.508238 4.41778e-06 Final line search alpha, max atom move = 1 4.41778e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4079 | 4.4079 | 4.4079 | 0.0 | 82.67 Neigh | 0.42224 | 0.42224 | 0.42224 | 0.0 | 7.92 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 1.92 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.398 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 150023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150023 -379.53822 -379.53822 224.14089 205.13075 -449.29578 916.5877 -379.53822 0 150100 -379.54096 -379.54096 -1.7283389 13.611921 -0.94031646 -17.856621 -379.54096 0 150200 -379.54101 -379.54101 -1.0521529 -0.95546268 -1.1039971 -1.0969989 -379.54101 0 150300 -379.54101 -379.54101 -0.28522912 -0.02346639 -0.24886628 -0.5833547 -379.54101 0 150400 -379.54101 -379.54101 0.001308275 0.00025405044 0.0019299988 0.0017407758 -379.54101 0 150500 -379.54101 -379.54101 0.002301884 -0.0025453062 0.0047124438 0.0047385145 -379.54101 0 150600 -379.54101 -379.54101 2.8755656e-06 3.5888177e-06 1.5248508e-06 3.5130282e-06 -379.54101 0 150700 -379.54101 -379.54101 3.0212481e-08 1.1244812e-07 9.3896615e-08 -1.1570729e-07 -379.54101 0 150775 -379.54101 -379.54101 -3.2183677e-09 -1.8343226e-09 -8.5285262e-09 7.0774568e-10 -379.54101 0 Loop time of 6.76498 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538224593 -379.541011912 -379.541011912 Force two-norm initial, final = 0.954009 1.6228e-11 Force max component initial, final = 0.808326 7.5241e-12 Final line search alpha, max atom move = 1 7.5241e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3785 | 5.3785 | 5.3785 | 0.0 | 79.50 Neigh | 0.4475 | 0.4475 | 0.4475 | 0.0 | 6.61 Comm | 0.18128 | 0.18128 | 0.18128 | 0.0 | 2.68 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.26 Other | | 0.7396 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 150775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150775 -379.40855 -379.40855 241.37326 -41.138776 -402.52202 1167.7806 -379.40855 0 150800 -379.41255 -379.41255 -155.8339 -228.41546 -148.7844 -90.301827 -379.41255 0 150900 -379.41307 -379.41307 23.194881 8.3504724 23.06437 38.1698 -379.41307 0 151000 -379.41312 -379.41312 -0.75707515 -0.090560207 -3.3275217 1.1468565 -379.41312 0 151100 -379.41312 -379.41312 -0.35714459 -0.59269085 -0.23976626 -0.23897667 -379.41312 0 151200 -379.41312 -379.41312 0.041686671 0.11084446 0.006228236 0.0079873128 -379.41312 0 151300 -379.41312 -379.41312 0.0043438699 -0.0015116536 0.0037516028 0.010791661 -379.41312 0 151400 -379.41312 -379.41312 0.0024653006 -0.0032196915 0.0082234413 0.0023921519 -379.41312 0 151500 -379.41312 -379.41312 0.0015271724 0.0016944843 0.0013471928 0.0015398402 -379.41312 0 151600 -379.41312 -379.41312 -1.40084e-07 -3.496203e-08 -9.8143699e-07 5.9614703e-07 -379.41312 0 151700 -379.41312 -379.41312 -6.2238259e-08 -7.7529031e-08 -3.712979e-08 -7.2055956e-08 -379.41312 0 151791 -379.41312 -379.41312 -8.8874044e-09 -1.3144902e-08 9.0904938e-10 -1.4426361e-08 -379.41312 0 Loop time of 9.17682 on 1 procs for 1016 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.408553532 -379.413122818 -379.413122818 Force two-norm initial, final = 1.14241 1.97053e-11 Force max component initial, final = 1.03003 1.27218e-11 Final line search alpha, max atom move = 1 1.27218e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2348 | 7.2348 | 7.2348 | 0.0 | 78.84 Neigh | 0.73769 | 0.73769 | 0.73769 | 0.0 | 8.04 Comm | 0.41028 | 0.41028 | 0.41028 | 0.0 | 4.47 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.018442 | 0.018442 | 0.018442 | 0.0 | 0.20 Other | | 0.7751 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 160 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 : 151791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151791 -379.25395 -379.25395 317.32878 -182.42639 -290.53887 1424.9516 -379.25395 0 151800 -379.25886 -379.25886 303.24232 583.92523 637.62191 -311.8202 -379.25886 0 151900 -379.26032 -379.26032 81.376273 116.66373 119.37265 8.0924395 -379.26032 0 152000 -379.26045 -379.26045 1.953346 4.2133659 4.6906642 -3.0439921 -379.26045 0 152100 -379.26046 -379.26046 0.3162898 0.82630901 -1.2023337 1.3248941 -379.26046 0 152200 -379.26046 -379.26046 0.86713475 0.35905376 0.80713507 1.4352154 -379.26046 0 152300 -379.26046 -379.26046 0.27063435 0.25929666 0.30383913 0.24876727 -379.26046 0 152400 -379.26046 -379.26046 0.10812248 0.22785245 0.10372055 -0.0072055718 -379.26046 0 152500 -379.26046 -379.26046 0.1444044 0.23585762 0.072316262 0.12503933 -379.26046 0 152600 -379.26046 -379.26046 -0.00012811479 -0.00013131515 -0.00011846479 -0.00013456441 -379.26046 0 152666 -379.26046 -379.26046 2.0182601e-10 5.59468e-09 -3.7059384e-09 -1.2832635e-09 -379.26046 0 Loop time of 9.07311 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 = -379.253951102 -379.260459575 -379.260459575 Force two-norm initial, final = 1.35701 8.73131e-11 Force max component initial, final = 1.2571 2.54892e-11 Final line search alpha, max atom move = 1 2.54892e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5508 | 6.5508 | 6.5508 | 0.0 | 72.20 Neigh | 1.5118 | 1.5118 | 1.5118 | 0.0 | 16.66 Comm | 0.30105 | 0.30105 | 0.30105 | 0.0 | 3.32 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.02 Other | | 0.707 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 368 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 : 152666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152666 -379.08544 -379.08544 420.88432 -291.37287 -228.4234 1782.4492 -379.08544 0 152700 -379.09332 -379.09332 -24.233849 -23.305688 -21.528932 -27.866928 -379.09332 0 152800 -379.094 -379.094 7.7340025 9.1001454 4.64762 9.454242 -379.094 0 152900 -379.09403 -379.09403 3.4199795 3.3300501 4.9648633 1.965025 -379.09403 0 153000 -379.09403 -379.09403 1.0284146 2.2874866 7.6794107 -6.8816536 -379.09403 0 153100 -379.09403 -379.09403 0.17895658 0.22260072 0.24568686 0.068582165 -379.09403 0 153200 -379.09403 -379.09403 0.062793864 0.090069775 0.10766409 -0.0093522755 -379.09403 0 153300 -379.09403 -379.09403 0.011978115 0.014173666 0.087662047 -0.065901368 -379.09403 0 153400 -379.09403 -379.09403 0.001757781 0.0017405983 0.0017724545 0.0017602901 -379.09403 0 153500 -379.09403 -379.09403 3.0985079e-07 3.0340717e-06 -7.6809811e-06 5.5764617e-06 -379.09403 0 153575 -379.09403 -379.09403 -1.2788457e-08 -1.7561066e-08 -2.498827e-08 4.1839642e-09 -379.09403 0 Loop time of 8.21835 on 1 procs for 909 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 = -379.085436462 -379.094028665 -379.094028665 Force two-norm initial, final = 1.67129 4.0359e-11 Force max component initial, final = 1.5729 2.20586e-11 Final line search alpha, max atom move = 1 2.20586e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6875 | 6.6875 | 6.6875 | 0.0 | 81.37 Neigh | 0.65324 | 0.65324 | 0.65324 | 0.0 | 7.95 Comm | 0.25335 | 0.25335 | 0.25335 | 0.0 | 3.08 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.02 Other | | 0.6219 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 146 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 : 153575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153575 -378.91465 -378.91465 455.75673 -327.54898 -93.263844 1788.083 -378.91465 0 153600 -378.92305 -378.92305 16.487169 19.552685 -48.266024 78.174845 -378.92305 0 153700 -378.92404 -378.92404 11.858687 -0.7773014 -3.1920288 39.545391 -378.92404 0 153800 -378.92406 -378.92406 -1.6788375 -4.180437 -2.5205435 1.6644681 -378.92406 0 153900 -378.92407 -378.92407 -0.35965072 -0.67925869 0.67509071 -1.0747842 -378.92407 0 154000 -378.92407 -378.92407 0.053810974 0.29632004 -0.43468014 0.29979302 -378.92407 0 154100 -378.92407 -378.92407 9.5565553e-05 3.5955054e-05 0.00023522824 1.5513361e-05 -378.92407 0 154115 -378.92407 -378.92407 0.00024903904 -9.8538197e-05 -0.0001332824 0.00097893772 -378.92407 0 Loop time of 5.04092 on 1 procs for 540 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 = -378.914654066 -378.924066052 -378.924066052 Force two-norm initial, final = 1.67578 1.80678e-06 Force max component initial, final = 1.57842 8.63999e-07 Final line search alpha, max atom move = 1 8.63999e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9598 | 3.9598 | 3.9598 | 0.0 | 78.55 Neigh | 0.52122 | 0.52122 | 0.52122 | 0.0 | 10.34 Comm | 0.19568 | 0.19568 | 0.19568 | 0.0 | 3.88 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.02 Other | | 0.3629 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 121 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 : 154115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154115 -378.7505 -378.7505 376.01283 -393.92825 -163.95784 1685.9246 -378.7505 0 154200 -378.75849 -378.75849 35.227521 50.252763 28.089693 27.340106 -378.75849 0 154300 -378.75858 -378.75858 -4.8128482 -3.3806256 -3.685686 -7.3722331 -378.75858 0 154400 -378.75858 -378.75858 -2.723211 0.10852469 -4.1295542 -4.1486033 -378.75858 0 154500 -378.75858 -378.75858 0.096776669 0.21650351 0.23089325 -0.15706675 -378.75858 0 154600 -378.75858 -378.75858 0.0068570441 0.024707042 0.015632911 -0.019768821 -378.75858 0 154700 -378.75858 -378.75858 0.00014870972 -3.0211345e-05 -0.0002289828 0.00070532332 -378.75858 0 154800 -378.75858 -378.75858 5.1979832e-05 5.4582843e-05 9.2560004e-05 8.7966482e-06 -378.75858 0 154900 -378.75858 -378.75858 -4.267098e-08 9.7401113e-09 -9.7755869e-08 -3.9997182e-08 -378.75858 0 154919 -378.75858 -378.75858 -6.2149276e-08 -5.9579457e-08 -6.8571482e-08 -5.829689e-08 -378.75858 0 Loop time of 7.16596 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.750499092 -378.75858167 -378.75858167 Force two-norm initial, final = 1.60373 9.61573e-11 Force max component initial, final = 1.48886 6.05749e-11 Final line search alpha, max atom move = 1 6.05749e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8919 | 5.8919 | 5.8919 | 0.0 | 82.22 Neigh | 0.44583 | 0.44583 | 0.44583 | 0.0 | 6.22 Comm | 0.27364 | 0.27364 | 0.27364 | 0.0 | 3.82 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.02 Other | | 0.5526 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 154919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154919 -378.59595 -378.59595 358.68974 -461.87561 -71.387089 1609.3319 -378.59595 0 155000 -378.60302 -378.60302 29.10625 39.048478 26.431383 21.838889 -378.60302 0 155100 -378.60312 -378.60312 -13.22288 -21.293218 -6.9768995 -11.398523 -378.60312 0 155200 -378.60312 -378.60312 -0.88936321 -2.6320288 -0.31328167 0.27722081 -378.60312 0 155300 -378.60312 -378.60312 -0.0080225908 -0.5840925 0.38353113 0.1764936 -378.60312 0 155400 -378.60312 -378.60312 0.0026424628 -0.0036397871 0.0083411073 0.0032260681 -378.60312 0 155500 -378.60312 -378.60312 4.5889557e-07 3.3387267e-06 2.9989408e-06 -4.9609809e-06 -378.60312 0 155600 -378.60312 -378.60312 -2.8717989e-08 -1.8376518e-06 -1.6266746e-06 3.3781724e-06 -378.60312 0 155700 -378.60312 -378.60312 3.8709747e-08 6.3552065e-08 -2.1018976e-08 7.3596152e-08 -378.60312 0 155800 -378.60312 -378.60312 1.6229766e-08 1.6359076e-08 2.2760437e-08 9.5697845e-09 -378.60312 0 155900 -378.60312 -378.60312 -6.9567675e-10 3.2919816e-09 -9.0169099e-09 3.637898e-09 -378.60312 0 155911 -378.60312 -378.60312 3.4320535e-09 6.6909714e-10 5.0526864e-09 4.5743771e-09 -378.60312 0 Loop time of 8.71685 on 1 procs for 992 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.595952514 -378.603122552 -378.603122552 Force two-norm initial, final = 1.54305 6.39437e-12 Force max component initial, final = 1.4217 4.46473e-12 Final line search alpha, max atom move = 1 4.46473e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3012 | 7.3012 | 7.3012 | 0.0 | 83.76 Neigh | 0.47122 | 0.47122 | 0.47122 | 0.0 | 5.41 Comm | 0.22644 | 0.22644 | 0.22644 | 0.0 | 2.60 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 0.02 Other | | 0.7154 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155911 -378.45717 -378.45717 353.22216 -384.47964 -37.516119 1481.6622 -378.45717 0 156000 -378.46294 -378.46294 45.797623 22.179132 66.2851 48.928635 -378.46294 0 156100 -378.4631 -378.4631 -10.615214 -10.832312 -9.4080221 -11.605309 -378.4631 0 156200 -378.46311 -378.46311 0.094144615 1.5579072 -0.86548938 -0.40998394 -378.46311 0 156300 -378.46311 -378.46311 -0.33254903 -0.39693313 -0.40365831 -0.19705564 -378.46311 0 156400 -378.46311 -378.46311 -0.2076097 -0.16606518 -0.16294308 -0.29382084 -378.46311 0 156500 -378.46311 -378.46311 -0.00036652858 0.003729109 -1.7435232e-05 -0.0048112595 -378.46311 0 156600 -378.46311 -378.46311 -5.3078092e-06 1.049952e-05 1.1364755e-06 -2.7559423e-05 -378.46311 0 156700 -378.46311 -378.46311 7.4609299e-09 -8.4935296e-08 -5.8654457e-08 1.6597254e-07 -378.46311 0 156800 -378.46311 -378.46311 5.5527342e-09 -7.4067939e-09 3.5024055e-09 2.0562591e-08 -378.46311 0 156827 -378.46311 -378.46311 1.5649864e-08 1.778309e-08 3.9890394e-09 2.5177463e-08 -378.46311 0 Loop time of 8.33809 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.457166898 -378.463111192 -378.463111192 Force two-norm initial, final = 1.40978 2.77377e-11 Force max component initial, final = 1.30935 2.22472e-11 Final line search alpha, max atom move = 1 2.22472e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8438 | 6.8438 | 6.8438 | 0.0 | 82.08 Neigh | 0.68293 | 0.68293 | 0.68293 | 0.0 | 8.19 Comm | 0.16591 | 0.16591 | 0.16591 | 0.0 | 1.99 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.02 Other | | 0.6432 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156827 -378.33927 -378.33927 334.66805 -268.91054 9.062102 1263.8526 -378.33927 0 156900 -378.34353 -378.34353 38.508005 47.360523 15.116931 53.046562 -378.34353 0 157000 -378.34368 -378.34368 61.415904 60.692001 56.178151 67.37756 -378.34368 0 157100 -378.3437 -378.3437 0.9130753 1.150993 0.051813827 1.536419 -378.3437 0 157200 -378.3437 -378.3437 -0.597652 -0.21802353 -1.4215817 -0.15335081 -378.3437 0 157300 -378.3437 -378.3437 0.59150845 -0.14078466 0.79670653 1.1186035 -378.3437 0 157400 -378.3437 -378.3437 0.016675734 0.003685976 0.10806365 -0.061722425 -378.3437 0 157500 -378.3437 -378.3437 -0.028613151 -0.036211653 -0.033324783 -0.016303017 -378.3437 0 157600 -378.3437 -378.3437 -7.3624845e-05 0.001358089 0.001073268 -0.0026522316 -378.3437 0 157626 -378.3437 -378.3437 -4.8046335e-06 6.2484257e-06 -1.5088584e-05 -5.5737425e-06 -378.3437 0 Loop time of 7.34693 on 1 procs for 799 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.339269438 -378.343704953 -378.343704953 Force two-norm initial, final = 1.19303 1.71852e-08 Force max component initial, final = 1.11723 1.33417e-08 Final line search alpha, max atom move = 1 1.33417e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8632 | 5.8632 | 5.8632 | 0.0 | 79.80 Neigh | 0.82734 | 0.82734 | 0.82734 | 0.0 | 11.26 Comm | 0.18364 | 0.18364 | 0.18364 | 0.0 | 2.50 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.02 Other | | 0.4708 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 166 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 : 157626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157626 -378.24313 -378.24313 195.88693 -378.48033 -52.87548 1019.0166 -378.24313 0 157700 -378.24615 -378.24615 -17.826613 -18.485767 -15.840388 -19.153683 -378.24615 0 157800 -378.24627 -378.24627 1.5699288 0.88667504 2.1997021 1.6234094 -378.24627 0 157900 -378.24627 -378.24627 -4.3156296 -1.6296049 -5.426618 -5.890666 -378.24627 0 158000 -378.24627 -378.24627 0.38155122 -0.29096221 1.1726078 0.26300808 -378.24627 0 158100 -378.24627 -378.24627 -0.079013548 -0.49604759 -0.40906495 0.66807189 -378.24627 0 158200 -378.24627 -378.24627 0.034970906 0.024898825 0.079866436 0.00014745837 -378.24627 0 158243 -378.24627 -378.24627 0.0063114584 -0.07022285 0.057719897 0.031437328 -378.24627 0 Loop time of 5.62518 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.24313121 -378.246273451 -378.246273451 Force two-norm initial, final = 1.00082 8.89711e-05 Force max component initial, final = 0.901099 6.21224e-05 Final line search alpha, max atom move = 1 6.21224e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3134 | 4.3134 | 4.3134 | 0.0 | 76.68 Neigh | 0.59479 | 0.59479 | 0.59479 | 0.0 | 10.57 Comm | 0.19519 | 0.19519 | 0.19519 | 0.0 | 3.47 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.02 Other | | 0.5203 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 122 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 : 158243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158243 -378.16988 -378.16988 292.18372 -248.62186 86.368107 1038.8049 -378.16988 0 158300 -378.17205 -378.17205 63.240436 84.44479 88.356163 16.920356 -378.17205 0 158400 -378.17222 -378.17222 12.544148 11.011037 11.329988 15.29142 -378.17222 0 158500 -378.17225 -378.17225 3.3266591 6.1610486 10.609662 -6.7907329 -378.17225 0 158600 -378.17226 -378.17226 -1.460552 0.19140252 -0.25259034 -4.3204682 -378.17226 0 158700 -378.17226 -378.17226 -0.2350141 -0.94342578 -0.52214204 0.76052553 -378.17226 0 158800 -378.17226 -378.17226 0.16423727 0.28470556 -0.16761212 0.37561837 -378.17226 0 158887 -378.17226 -378.17226 -0.021127902 0.027954284 -0.051699577 -0.039638413 -378.17226 0 Loop time of 6.18508 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.169878257 -378.172260468 -378.172260468 Force two-norm initial, final = 0.974047 6.30852e-05 Force max component initial, final = 0.918833 4.57399e-05 Final line search alpha, max atom move = 1 4.57399e-05 Iterations, force evaluations = 644 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6679 | 4.6679 | 4.6679 | 0.0 | 75.47 Neigh | 0.77857 | 0.77857 | 0.77857 | 0.0 | 12.59 Comm | 0.19789 | 0.19789 | 0.19789 | 0.0 | 3.20 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.017838 | 0.017838 | 0.017838 | 0.0 | 0.29 Other | | 0.5226 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 182 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 : 158887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158887 -378.12184 -378.12184 146.56484 -157.72608 12.959128 584.46147 -378.12184 0 158900 -378.12247 -378.12247 148.00737 225.91167 21.329901 196.78054 -378.12247 0 159000 -378.1227 -378.1227 3.5431009 3.9302468 15.788561 -9.0895051 -378.1227 0 159100 -378.12272 -378.12272 0.46803448 -0.26798625 -0.20201859 1.8741083 -378.12272 0 159200 -378.12272 -378.12272 -0.418518 0.70915881 -0.85323074 -1.1114821 -378.12272 0 159300 -378.12272 -378.12272 0.033989139 0.13616855 -0.034586328 0.00038519112 -378.12272 0 159400 -378.12272 -378.12272 -0.061342443 -0.11498454 0.022496621 -0.091539408 -378.12272 0 159500 -378.12272 -378.12272 -0.078329116 -0.13938416 -0.095809463 0.0002062795 -378.12272 0 159600 -378.12272 -378.12272 -0.0023431426 0.011646881 0.015853762 -0.034530071 -378.12272 0 159700 -378.12272 -378.12272 2.0559974e-07 7.5388985e-07 -4.0981112e-07 2.7272049e-07 -378.12272 0 159800 -378.12272 -378.12272 -2.784458e-08 2.3140571e-08 -8.2488212e-08 -2.4186099e-08 -378.12272 0 159855 -378.12272 -378.12272 2.231941e-09 -1.3120375e-09 6.5081492e-09 1.4997114e-09 -378.12272 0 Loop time of 8.51587 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.1218427 -378.122719383 -378.122719383 Force two-norm initial, final = 0.555153 1.14822e-11 Force max component initial, final = 0.51713 5.759e-12 Final line search alpha, max atom move = 1 5.759e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0691 | 7.0691 | 7.0691 | 0.0 | 83.01 Neigh | 0.51335 | 0.51335 | 0.51335 | 0.0 | 6.03 Comm | 0.30388 | 0.30388 | 0.30388 | 0.0 | 3.57 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.02 Other | | 0.627 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 122 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 : 159855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159855 -378.09732 -378.09732 2.7032199 -104.32139 -18.921616 131.35267 -378.09732 0 159900 -378.09749 -378.09749 2.8548677 4.9534734 0.87942759 2.7317021 -378.09749 0 160000 -378.0975 -378.0975 -0.014330855 -4.3167615 8.3388367 -4.0650678 -378.0975 0 160100 -378.0975 -378.0975 0.50258111 2.2144824 -0.1431313 -0.5636078 -378.0975 0 160200 -378.0975 -378.0975 -2.427728 -5.3531949 -1.4960229 -0.43396624 -378.0975 0 160300 -378.0975 -378.0975 -0.12549343 -0.22413548 -0.012048621 -0.14029618 -378.0975 0 160400 -378.0975 -378.0975 0.34290096 0.25960532 0.41900907 0.3500885 -378.0975 0 160500 -378.0975 -378.0975 0.043610568 0.055078039 0.027411532 0.048342134 -378.0975 0 160600 -378.0975 -378.0975 -0.00098142348 -0.02179894 -0.011159108 0.030013778 -378.0975 0 160700 -378.0975 -378.0975 -1.7341912e-06 2.6635901e-06 -6.8616395e-06 -1.0045241e-06 -378.0975 0 160800 -378.0975 -378.0975 1.5148532e-08 9.8790323e-09 2.8054918e-08 7.5116467e-09 -378.0975 0 160836 -378.0975 -378.0975 -2.4972879e-09 -2.5967105e-09 -2.124219e-09 -2.7709341e-09 -378.0975 0 Loop time of 8.11921 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.097316953 -378.097498032 -378.097498032 Force two-norm initial, final = 0.164779 4.82583e-12 Force max component initial, final = 0.116237 2.45202e-12 Final line search alpha, max atom move = 1 2.45202e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9375 | 6.9375 | 6.9375 | 0.0 | 85.45 Neigh | 0.12515 | 0.12515 | 0.12515 | 0.0 | 1.54 Comm | 0.28494 | 0.28494 | 0.28494 | 0.0 | 3.51 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.01 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.03 Other | | 0.7691 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160836 -378.09662 -378.09662 -21.765494 0.87323149 -7.7583222 -58.411391 -378.09662 0 160900 -378.09665 -378.09665 4.2935793 -2.2167686 4.3256897 10.771817 -378.09665 0 161000 -378.09665 -378.09665 1.8165136 2.9262064 0.75303892 1.7702957 -378.09665 0 161100 -378.09665 -378.09665 0.91313147 0.38416563 1.2856129 1.0696159 -378.09665 0 161200 -378.09665 -378.09665 -6.8928922 -6.8570061 -4.5074365 -9.3142341 -378.09665 0 161300 -378.09665 -378.09665 0.051688154 -0.6254335 -0.06770537 0.84820333 -378.09665 0 161400 -378.09665 -378.09665 -0.048294567 -0.011999548 -0.21723761 0.08435346 -378.09665 0 161500 -378.09665 -378.09665 -0.024779693 -0.049598789 0.12392786 -0.14866815 -378.09665 0 161600 -378.09665 -378.09665 -0.023559441 -0.017140674 -0.091703045 0.038165395 -378.09665 0 161657 -378.09665 -378.09665 0.0011558568 -0.0052969038 0.0082695621 0.00049491196 -378.09665 0 Loop time of 6.87692 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.096615878 -378.096651533 -378.096651533 Force two-norm initial, final = 0.0563531 8.89521e-06 Force max component initial, final = 0.0516905 7.31793e-06 Final line search alpha, max atom move = 1 7.31793e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9711 | 5.9711 | 5.9711 | 0.0 | 86.83 Neigh | 0.21087 | 0.21087 | 0.21087 | 0.0 | 3.07 Comm | 0.22842 | 0.22842 | 0.22842 | 0.0 | 3.32 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.017953 | 0.017953 | 0.017953 | 0.0 | 0.26 Other | | 0.4483 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161657 -378.11989 -378.11989 -69.057181 99.152739 4.9804674 -311.30475 -378.11989 0 161700 -378.1201 -378.1201 5.5689013 -15.174432 7.1471487 24.733987 -378.1201 0 161800 -378.12013 -378.12013 4.1928177 -1.2510102 5.0784281 8.7510352 -378.12013 0 161900 -378.12013 -378.12013 1.8839767 1.537869 4.177022 -0.062961063 -378.12013 0 162000 -378.12013 -378.12013 0.2728879 -0.82634718 0.28566088 1.35935 -378.12013 0 162100 -378.12013 -378.12013 -0.10372995 -0.057905638 -0.27808351 0.024799303 -378.12013 0 162200 -378.12013 -378.12013 -0.021160305 -0.15484916 0.062406732 0.028961512 -378.12013 0 162295 -378.12013 -378.12013 0.0048960597 0.02427353 -0.010399885 0.00081453452 -378.12013 0 Loop time of 5.44875 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.119890492 -378.120128148 -378.120128148 Force two-norm initial, final = 0.298503 2.54782e-05 Force max component initial, final = 0.27548 2.14774e-05 Final line search alpha, max atom move = 1 2.14774e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6308 | 4.6308 | 4.6308 | 0.0 | 84.99 Neigh | 0.24012 | 0.24012 | 0.24012 | 0.0 | 4.41 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 2.17 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.03 Other | | 0.4577 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 162295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162295 -378.16732 -378.16732 -139.96544 122.80099 13.144251 -555.84156 -378.16732 0 162300 -378.16756 -378.16756 679.7235 923.54483 653.09026 462.53542 -378.16756 0 162400 -378.1681 -378.1681 33.955114 8.3027113 44.911839 48.650793 -378.1681 0 162500 -378.16811 -378.16811 -0.57422451 0.51076805 -0.68802767 -1.5454139 -378.16811 0 162600 -378.16811 -378.16811 -0.14596252 0.1711539 -0.48793641 -0.12110505 -378.16811 0 162700 -378.16811 -378.16811 -0.039403378 0.0053655375 0.053735561 -0.17731123 -378.16811 0 162800 -378.16811 -378.16811 -0.0551299 -0.20251728 0.0016325345 0.035495045 -378.16811 0 162897 -378.16811 -378.16811 0.00081556099 0.00090093616 -0.0003446405 0.0018903873 -378.16811 0 Loop time of 5.34909 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.167315907 -378.168112872 -378.168112872 Force two-norm initial, final = 0.522413 2.18212e-06 Force max component initial, final = 0.491833 1.67273e-06 Final line search alpha, max atom move = 1 1.67273e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5529 | 4.5529 | 4.5529 | 0.0 | 85.12 Neigh | 0.38433 | 0.38433 | 0.38433 | 0.0 | 7.19 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 3.15 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.03 Other | | 0.2418 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 162897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162897 -378.23894 -378.23894 -186.88443 139.5185 21.235271 -721.40708 -378.23894 0 162900 -378.23967 -378.23967 -336.00049 -253.38433 226.83628 -981.45343 -378.23967 0 163000 -378.24072 -378.24072 -9.7909994 -3.3067424 -32.797306 6.7310506 -378.24072 0 163100 -378.24074 -378.24074 -0.051167578 0.86530182 -0.2435297 -0.77527485 -378.24074 0 163200 -378.24074 -378.24074 -0.18939759 -1.0731899 -0.034530061 0.53952721 -378.24074 0 163300 -378.24074 -378.24074 -0.075639439 -0.17356908 0.035336356 -0.088685594 -378.24074 0 163400 -378.24074 -378.24074 -0.0001200209 -0.00031072159 -0.00065511074 0.00060576961 -378.24074 0 163500 -378.24074 -378.24074 -0.00010367767 0.00015413855 -0.00031022607 -0.00015494549 -378.24074 0 163600 -378.24074 -378.24074 -2.1287531e-06 -1.3477483e-06 -1.3553655e-06 -3.6831455e-06 -378.24074 0 163622 -378.24074 -378.24074 -6.5929535e-07 -8.2895496e-07 -3.5010389e-07 -7.9882719e-07 -378.24074 0 Loop time of 6.29712 on 1 procs for 725 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 = -378.238944252 -378.24074037 -378.24074037 Force two-norm initial, final = 0.679842 1.30499e-09 Force max component initial, final = 0.638244 7.33193e-10 Final line search alpha, max atom move = 1 7.33193e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1853 | 5.1853 | 5.1853 | 0.0 | 82.34 Neigh | 0.38747 | 0.38747 | 0.38747 | 0.0 | 6.15 Comm | 0.22274 | 0.22274 | 0.22274 | 0.0 | 3.54 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.02 Other | | 0.4998 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 163622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163622 -378.33531 -378.33531 -139.89043 358.79634 47.189967 -825.6576 -378.33531 0 163700 -378.338 -378.338 8.3936605 9.6671341 12.930022 2.5838254 -378.338 0 163800 -378.33803 -378.33803 -12.040363 -14.628517 -14.025747 -7.4668243 -378.33803 0 163900 -378.33804 -378.33804 0.087697046 -0.65949207 0.15896141 0.7636218 -378.33804 0 163980 -378.33804 -378.33804 -0.024515382 -0.027605731 -0.0002969634 -0.045643451 -378.33804 0 Loop time of 3.48309 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.335310743 -378.338035272 -378.338035272 Force two-norm initial, final = 0.835521 6.4878e-05 Force max component initial, final = 0.730311 4.03752e-05 Final line search alpha, max atom move = 1 4.03752e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6275 | 2.6275 | 2.6275 | 0.0 | 75.44 Neigh | 0.50795 | 0.50795 | 0.50795 | 0.0 | 14.58 Comm | 0.11263 | 0.11263 | 0.11263 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.234 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 116 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 : 163980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163980 -378.45449 -378.45449 -254.50864 263.48365 23.255821 -1050.2654 -378.45449 0 164000 -378.45769 -378.45769 129.02959 -113.65259 108.95395 391.7874 -378.45769 0 164100 -378.45847 -378.45847 -18.348264 -7.1576376 10.151288 -58.038441 -378.45847 0 164200 -378.45855 -378.45855 1.2866031 0.92523532 1.4445603 1.4900136 -378.45855 0 164300 -378.45855 -378.45855 -0.39683068 -0.51336076 -0.3921011 -0.28503018 -378.45855 0 164400 -378.45855 -378.45855 -0.065134161 0.20813741 -0.035848146 -0.36769175 -378.45855 0 164500 -378.45855 -378.45855 -0.093843868 -0.078674088 -0.30368214 0.10082462 -378.45855 0 164600 -378.45855 -378.45855 -0.11338905 -0.0391148 -0.1078023 -0.19325004 -378.45855 0 164700 -378.45855 -378.45855 -0.011272799 -0.0063563862 -0.0037756062 -0.023686406 -378.45855 0 164793 -378.45855 -378.45855 -0.00017649727 -0.0001766163 -0.00014075527 -0.00021212026 -378.45855 0 Loop time of 7.40923 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.454489428 -378.458552509 -378.458552509 Force two-norm initial, final = 1.00696 2.79543e-07 Force max component initial, final = 0.92876 1.87587e-07 Final line search alpha, max atom move = 1 1.87587e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7346 | 5.7346 | 5.7346 | 0.0 | 77.40 Neigh | 0.82879 | 0.82879 | 0.82879 | 0.0 | 11.19 Comm | 0.28602 | 0.28602 | 0.28602 | 0.0 | 3.86 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.02 Other | | 0.5577 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 165 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 : 164793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164793 -378.59469 -378.59469 -245.48221 358.25345 44.782876 -1139.483 -378.59469 0 164800 -378.59822 -378.59822 144.40091 116.09096 230.16637 86.945416 -378.59822 0 164900 -378.5998 -378.5998 -33.828717 -43.466528 -35.91644 -22.103182 -378.5998 0 165000 -378.59992 -378.59992 -5.4718908 -4.6182104 -7.129951 -4.667511 -378.59992 0 165100 -378.59993 -378.59993 -0.062976989 -0.60235265 0.74303721 -0.32961553 -378.59993 0 165200 -378.59993 -378.59993 -0.0013888775 0.20729913 -1.2188314 1.0073657 -378.59993 0 165300 -378.59993 -378.59993 0.086725044 0.10020929 0.082486535 0.077479309 -378.59993 0 165350 -378.59993 -378.59993 0.0005617307 0.0013564093 0.00093124595 -0.00060246312 -378.59993 0 Loop time of 5.90139 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.594686469 -378.599929929 -378.599929929 Force two-norm initial, final = 1.11515 1.85393e-06 Force max component initial, final = 1.00732 1.19851e-06 Final line search alpha, max atom move = 1 1.19851e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9658 | 3.9658 | 3.9658 | 0.0 | 67.20 Neigh | 1.1502 | 1.1502 | 1.1502 | 0.0 | 19.49 Comm | 0.2689 | 0.2689 | 0.2689 | 0.0 | 4.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.02 Other | | 0.5148 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 273 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165350 -378.75006 -378.75006 -269.97571 450.21051 113.15739 -1373.295 -378.75006 0 165400 -378.75607 -378.75607 12.692311 59.215959 -106.28473 85.145707 -378.75607 0 165500 -378.7564 -378.7564 34.196347 42.760676 47.103992 12.724373 -378.7564 0 165600 -378.75643 -378.75643 -7.1255109 -15.568977 -4.9675533 -0.84000255 -378.75643 0 165700 -378.75643 -378.75643 0.39330684 1.0816506 -2.0532045 2.1514744 -378.75643 0 165800 -378.75643 -378.75643 -0.081355122 -0.33448719 0.21264451 -0.12222269 -378.75643 0 165879 -378.75643 -378.75643 0.00092973626 0.00083403676 0.00094139275 0.0010137793 -378.75643 0 Loop time of 5.43191 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 = -378.750060214 -378.756427903 -378.756427903 Force two-norm initial, final = 1.34044 2.92841e-06 Force max component initial, final = 1.21363 8.96062e-07 Final line search alpha, max atom move = 1 8.96062e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0323 | 4.0323 | 4.0323 | 0.0 | 74.23 Neigh | 1.0426 | 1.0426 | 1.0426 | 0.0 | 19.19 Comm | 0.12564 | 0.12564 | 0.12564 | 0.0 | 2.31 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.02 Other | | 0.2299 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 218 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165879 -378.91516 -378.91516 -282.82525 438.41438 151.38123 -1438.2714 -378.91516 0 165900 -378.92143 -378.92143 14.514463 -120.8529 -27.286416 191.6827 -378.92143 0 166000 -378.92236 -378.92236 -55.00092 -79.377278 -83.236172 -2.3893114 -378.92236 0 166100 -378.92239 -378.92239 -2.8351914 -3.8776445 3.1050806 -7.7330102 -378.92239 0 166200 -378.92239 -378.92239 -2.7823323 -0.52412632 -4.8990092 -2.9238615 -378.92239 0 166300 -378.92239 -378.92239 0.10452609 0.18644177 0.14846189 -0.021325385 -378.92239 0 166400 -378.92239 -378.92239 -6.8698615e-06 -2.0403305e-05 -3.6496753e-05 3.6290473e-05 -378.92239 0 166500 -378.92239 -378.92239 -1.8416696e-06 -1.7418634e-06 -1.506335e-06 -2.2768104e-06 -378.92239 0 166562 -378.92239 -378.92239 1.2142747e-07 2.6638304e-07 -9.7591024e-10 9.8875283e-08 -378.92239 0 Loop time of 6.49639 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.915158142 -378.922388335 -378.922388335 Force two-norm initial, final = 1.3987 2.51707e-10 Force max component initial, final = 1.27068 2.35217e-10 Final line search alpha, max atom move = 1 2.35217e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0862 | 5.0862 | 5.0862 | 0.0 | 78.29 Neigh | 0.89153 | 0.89153 | 0.89153 | 0.0 | 13.72 Comm | 0.23301 | 0.23301 | 0.23301 | 0.0 | 3.59 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.02 Other | | 0.2838 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 190 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166562 -379.08359 -379.08359 -330.96068 386.35312 135.10898 -1514.3441 -379.08359 0 166600 -379.09049 -379.09049 246.66037 205.61192 28.75949 505.60969 -379.09049 0 166700 -379.09117 -379.09117 -0.26037283 -3.7621546 -6.9469576 9.9279938 -379.09117 0 166800 -379.09121 -379.09121 0.8369108 -1.5154063 6.3523824 -2.3262437 -379.09121 0 166900 -379.09121 -379.09121 -0.89300548 -1.220828 -1.7020302 0.24384169 -379.09121 0 167000 -379.09121 -379.09121 -1.004567 -0.71222935 -1.4566582 -0.84481358 -379.09121 0 167100 -379.09121 -379.09121 0.012522393 -0.17063123 0.0061893462 0.20200906 -379.09121 0 167200 -379.09121 -379.09121 0.1193742 0.10098871 -0.15721625 0.41435012 -379.09121 0 167300 -379.09121 -379.09121 -0.003122862 -0.0022013176 -0.0038420927 -0.0033251758 -379.09121 0 167317 -379.09121 -379.09121 0.00097548941 0.0048220804 0.004423505 -0.0063191171 -379.09121 0 Loop time of 6.9879 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.083592103 -379.091209779 -379.091209779 Force two-norm initial, final = 1.44922 8.49996e-06 Force max component initial, final = 1.33748 5.58222e-06 Final line search alpha, max atom move = 1 5.58222e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.533 | 5.533 | 5.533 | 0.0 | 79.18 Neigh | 0.64782 | 0.64782 | 0.64782 | 0.0 | 9.27 Comm | 0.27968 | 0.27968 | 0.27968 | 0.0 | 4.00 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.02 Other | | 0.5254 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 171 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167317 -379.2477 -379.2477 -318.1632 306.10896 187.48647 -1448.085 -379.2477 0 167400 -379.2547 -379.2547 111.82665 40.187453 55.380543 239.91195 -379.2547 0 167500 -379.25488 -379.25488 57.885008 55.883882 71.626828 46.144314 -379.25488 0 167600 -379.25489 -379.25489 -3.4247747 -11.357814 0.18594623 0.89754332 -379.25489 0 167700 -379.25489 -379.25489 -0.013982155 -0.036362503 0.043525809 -0.049109771 -379.25489 0 167800 -379.25489 -379.25489 0.0052781407 0.0062187205 -0.0096207489 0.01923645 -379.25489 0 167846 -379.25489 -379.25489 -0.0087636945 -0.010164351 2.4624022e-05 -0.016151356 -379.25489 0 Loop time of 5.62354 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 = -379.247699583 -379.254893777 -379.254893777 Force two-norm initial, final = 1.38017 1.68872e-05 Force max component initial, final = 1.27856 1.42637e-05 Final line search alpha, max atom move = 1 1.42637e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9071 | 3.9071 | 3.9071 | 0.0 | 69.48 Neigh | 1.1928 | 1.1928 | 1.1928 | 0.0 | 21.21 Comm | 0.1442 | 0.1442 | 0.1442 | 0.0 | 2.56 Output | 0.016395 | 0.016395 | 0.016395 | 0.0 | 0.29 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.3618 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 274 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167846 -379.39838 -379.39838 -314.13602 155.22495 216.69988 -1314.3329 -379.39838 0 167900 -379.40429 -379.40429 -7.6613288 -22.257151 5.6202464 -6.3470816 -379.40429 0 168000 -379.40449 -379.40449 -3.3912411 -5.0106258 -4.8290199 -0.33407744 -379.40449 0 168100 -379.40449 -379.40449 -0.075346046 1.5830857 -0.49137803 -1.3177458 -379.40449 0 168200 -379.40449 -379.40449 -0.26532681 -0.51431643 -0.19928876 -0.08237525 -379.40449 0 168300 -379.40449 -379.40449 -0.02759764 0.034468551 -0.12929612 0.01203465 -379.40449 0 168337 -379.40449 -379.40449 -0.010451722 -0.005456598 -0.016240717 -0.0096578502 -379.40449 0 Loop time of 4.57542 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.398381734 -379.404489782 -379.404489782 Force two-norm initial, final = 1.24301 1.74426e-05 Force max component initial, final = 1.16013 1.43308e-05 Final line search alpha, max atom move = 1 1.43308e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4772 | 3.4772 | 3.4772 | 0.0 | 76.00 Neigh | 0.5371 | 0.5371 | 0.5371 | 0.0 | 11.74 Comm | 0.21709 | 0.21709 | 0.21709 | 0.0 | 4.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.02 Other | | 0.3427 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 117 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 : 168337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168337 -379.52595 -379.52595 -222.41772 47.47998 371.13868 -1085.8718 -379.52595 0 168400 -379.52999 -379.52999 -52.810402 -28.256366 -13.065843 -117.109 -379.52999 0 168500 -379.53025 -379.53025 7.5357826 -1.432595 3.6711427 20.3688 -379.53025 0 168600 -379.53027 -379.53027 -0.10544802 2.1664858 -5.9361694 3.4533396 -379.53027 0 168700 -379.53028 -379.53028 -0.73855004 -0.6337425 -0.44498826 -1.1369194 -379.53028 0 168800 -379.53028 -379.53028 -0.72186705 -0.79029785 -0.90619226 -0.46911102 -379.53028 0 168900 -379.53028 -379.53028 0.015084078 0.070555038 0.15700334 -0.18230615 -379.53028 0 169000 -379.53028 -379.53028 -0.014005846 -0.015359718 0.00060404307 -0.027261862 -379.53028 0 169096 -379.53028 -379.53028 0.00046602558 0.00046533703 0.00052469661 0.00040804311 -379.53028 0 Loop time of 7.54682 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.525951138 -379.530278992 -379.530278992 Force two-norm initial, final = 1.06234 1.2633e-06 Force max component initial, final = 0.958216 4.62857e-07 Final line search alpha, max atom move = 1 4.62857e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4555 | 5.4555 | 5.4555 | 0.0 | 72.29 Neigh | 1.2601 | 1.2601 | 1.2601 | 0.0 | 16.70 Comm | 0.20537 | 0.20537 | 0.20537 | 0.0 | 2.72 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.02 Other | | 0.624 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 280 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169096 -379.62207 -379.62207 -93.850674 -96.439755 440.73043 -625.84269 -379.62207 0 169100 -379.62364 -379.62364 199.39907 148.35839 370.43827 79.400542 -379.62364 0 169200 -379.6245 -379.6245 18.778398 15.767003 16.63773 23.930459 -379.6245 0 169300 -379.62456 -379.62456 7.7822691 9.5492123 10.469655 3.3279398 -379.62456 0 169400 -379.62457 -379.62457 -0.47063357 -0.69461457 0.17957709 -0.89686323 -379.62457 0 169500 -379.62457 -379.62457 0.013344176 0.1300778 -0.034869919 -0.055175348 -379.62457 0 169600 -379.62457 -379.62457 0.60244459 0.69239934 0.55502338 0.55991106 -379.62457 0 169700 -379.62457 -379.62457 -0.016655313 -0.028272226 -0.02199544 0.00030172704 -379.62457 0 169702 -379.62457 -379.62457 0.027054503 0.021924427 0.029945307 0.029293775 -379.62457 0 Loop time of 5.80031 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622065372 -379.624566054 -379.624566054 Force two-norm initial, final = 0.721074 4.35716e-05 Force max component initial, final = 0.552145 2.64099e-05 Final line search alpha, max atom move = 1 2.64099e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2689 | 4.2689 | 4.2689 | 0.0 | 73.60 Neigh | 0.57311 | 0.57311 | 0.57311 | 0.0 | 9.88 Comm | 0.32415 | 0.32415 | 0.32415 | 0.0 | 5.59 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.02 Other | | 0.6325 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 170 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169702 -379.68261 -379.68261 39.703648 -134.03773 515.46226 -262.31358 -379.68261 0 169800 -379.68346 -379.68346 -3.2555878 -2.3995401 -0.24388042 -7.1233428 -379.68346 0 169900 -379.68348 -379.68348 9.8003154 20.542164 -13.868412 22.727193 -379.68348 0 170000 -379.68349 -379.68349 -0.6228975 -0.58818488 -0.89031315 -0.39019447 -379.68349 0 170100 -379.68349 -379.68349 0.018287159 0.19781227 -0.026793584 -0.11615721 -379.68349 0 170200 -379.68349 -379.68349 -3.9900694e-05 0.00011474575 0.00026433378 -0.00049878161 -379.68349 0 170300 -379.68349 -379.68349 5.3976321e-07 1.6998885e-06 1.8716373e-05 -1.8796972e-05 -379.68349 0 170400 -379.68349 -379.68349 1.5081984e-08 6.4905984e-09 -8.9458179e-09 4.7701171e-08 -379.68349 0 170405 -379.68349 -379.68349 3.5621738e-09 6.9729186e-10 7.5759655e-09 2.4132641e-09 -379.68349 0 Loop time of 6.16767 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.682607562 -379.683485403 -379.683485403 Force two-norm initial, final = 0.544165 9.62599e-12 Force max component initial, final = 0.454685 6.68128e-12 Final line search alpha, max atom move = 1 6.68128e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2277 | 5.2277 | 5.2277 | 0.0 | 84.76 Neigh | 0.29677 | 0.29677 | 0.29677 | 0.0 | 4.81 Comm | 0.2258 | 0.2258 | 0.2258 | 0.0 | 3.66 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.02 Other | | 0.4156 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 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 : 170405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170405 -379.70737 -379.70737 5.2512637 -318.66263 487.03189 -152.61547 -379.70737 0 170500 -379.70766 -379.70766 -0.58936854 -3.1933101 0.28008067 1.1451238 -379.70766 0 170600 -379.70768 -379.70768 4.9881652 8.3121785 5.2963198 1.3559973 -379.70768 0 170700 -379.70768 -379.70768 -1.5930234 -2.9429037 -2.0069037 0.1707372 -379.70768 0 170800 -379.70768 -379.70768 -0.079661627 0.033856463 -0.058249373 -0.21459197 -379.70768 0 170900 -379.70768 -379.70768 0.015310355 -0.035924523 -0.022871616 0.1047272 -379.70768 0 170988 -379.70768 -379.70768 0.0042770368 0.024877737 -0.055855946 0.04380932 -379.70768 0 Loop time of 5.16428 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 = -379.7073727 -379.707679217 -379.707679217 Force two-norm initial, final = 0.534358 7.72585e-05 Force max component initial, final = 0.429618 4.92562e-05 Final line search alpha, max atom move = 1 4.92562e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8917 | 3.8917 | 3.8917 | 0.0 | 75.36 Neigh | 0.31221 | 0.31221 | 0.31221 | 0.0 | 6.05 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 3.06 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.02 Other | | 0.8009 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 170988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170988 -379.70164 -379.70164 80.342332 -505.04038 497.64265 248.42473 -379.70164 0 171000 -379.70181 -379.70181 -18.09008 -26.536128 -27.411701 -0.3224109 -379.70181 0 171100 -379.70187 -379.70187 1.0954238 2.0380314 0.42722881 0.82101109 -379.70187 0 171200 -379.70187 -379.70187 1.2232616 2.5481038 -0.41370348 1.5353845 -379.70187 0 171300 -379.70187 -379.70187 0.15716605 -0.034185547 0.39435642 0.11132729 -379.70187 0 171400 -379.70187 -379.70187 0.014087552 -0.065867831 0.10866183 -0.00053133829 -379.70187 0 171500 -379.70187 -379.70187 1.7394413e-05 -4.3863507e-05 0.00013010153 -3.4054787e-05 -379.70187 0 171600 -379.70187 -379.70187 4.0405672e-07 -7.7648308e-08 6.2647241e-07 6.6334607e-07 -379.70187 0 171639 -379.70187 -379.70187 -3.6079086e-06 -5.8258287e-06 -1.8341762e-06 -3.1637209e-06 -379.70187 0 Loop time of 5.94493 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.701644993 -379.701871642 -379.701871642 Force two-norm initial, final = 0.663531 6.07987e-09 Force max component initial, final = 0.445481 5.14065e-09 Final line search alpha, max atom move = 1 5.14065e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3913 | 4.3913 | 4.3913 | 0.0 | 73.87 Neigh | 0.49726 | 0.49726 | 0.49726 | 0.0 | 8.36 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 4.35 Output | 0.016542 | 0.016542 | 0.016542 | 0.0 | 0.28 Modify | 0.017757 | 0.017757 | 0.017757 | 0.0 | 0.30 Other | | 0.7633 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 122 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 : 171639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171639 -379.66204 -379.66204 -48.728597 -95.543523 -157.01163 106.36936 -379.66204 0 171700 -379.66236 -379.66236 5.4583434 1.8234822 25.981338 -11.42979 -379.66236 0 171800 -379.66237 -379.66237 1.6923316 1.1103597 3.0120837 0.95455129 -379.66237 0 171900 -379.66237 -379.66237 -3.4327398 -2.4411558 -3.4401178 -4.4169456 -379.66237 0 172000 -379.66237 -379.66237 0.058877214 0.088197102 -0.011119083 0.099553624 -379.66237 0 172100 -379.66237 -379.66237 -0.015084686 -0.018723376 -0.079998381 0.053467698 -379.66237 0 172200 -379.66237 -379.66237 -0.0099619667 0.0028990164 -0.033114733 0.00032981688 -379.66237 0 172235 -379.66237 -379.66237 0.047086379 -0.018629763 0.071384382 0.088504517 -379.66237 0 Loop time of 5.12213 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.662037946 -379.662373 -379.662373 Force two-norm initial, final = 0.210908 0.000103299 Force max component initial, final = 0.138504 7.80668e-05 Final line search alpha, max atom move = 1 7.80668e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5752 | 4.5752 | 4.5752 | 0.0 | 89.32 Neigh | 0.15517 | 0.15517 | 0.15517 | 0.0 | 3.03 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 2.35 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.017639 | 0.017639 | 0.017639 | 0.0 | 0.34 Other | | 0.2536 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172235 -379.6237 -379.6237 18.726104 -613.07343 500.44882 168.80292 -379.6237 0 172300 -379.62419 -379.62419 5.1417615 19.012713 0.044564503 -3.631993 -379.62419 0 172400 -379.6242 -379.6242 -0.040171092 -2.2019178 0.82650226 1.2549023 -379.6242 0 172500 -379.6242 -379.6242 -0.44976703 1.6310678 -2.4989994 -0.48136947 -379.6242 0 172600 -379.6242 -379.6242 0.26360761 -0.36417694 0.73322652 0.42177324 -379.6242 0 172700 -379.6242 -379.6242 0.028782722 0.030825102 0.02827097 0.027252094 -379.6242 0 172800 -379.6242 -379.6242 0.0099628276 0.0072881727 0.0082184318 0.014381878 -379.6242 0 172900 -379.6242 -379.6242 0.015555532 0.012533294 0.014503551 0.019629752 -379.6242 0 172992 -379.6242 -379.6242 -0.0046340331 -0.0057204458 -0.0090607095 0.00087905592 -379.6242 0 Loop time of 6.54277 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.623703641 -379.624203186 -379.624203186 Force two-norm initial, final = 0.721213 9.50307e-06 Force max component initial, final = 0.540806 7.99046e-06 Final line search alpha, max atom move = 1 7.99046e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6862 | 5.6862 | 5.6862 | 0.0 | 86.91 Neigh | 0.23932 | 0.23932 | 0.23932 | 0.0 | 3.66 Comm | 0.17501 | 0.17501 | 0.17501 | 0.0 | 2.67 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.03 Other | | 0.4402 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172992 -379.56773 -379.56773 100.91648 -668.14649 473.71739 497.17855 -379.56773 0 173000 -379.56842 -379.56842 -106.68321 -88.047456 -195.90611 -36.096054 -379.56842 0 173100 -379.56901 -379.56901 -36.282913 -31.699623 -64.579926 -12.56919 -379.56901 0 173200 -379.56907 -379.56907 0.98080245 -0.1124142 2.7321626 0.32265892 -379.56907 0 173300 -379.56907 -379.56907 0.19277642 0.68211786 0.82556357 -0.92935218 -379.56907 0 173400 -379.56907 -379.56907 -0.036583244 -0.013413113 -0.018660094 -0.077676526 -379.56907 0 173500 -379.56907 -379.56907 0.0041448517 -0.017165024 0.010686258 0.018913321 -379.56907 0 173564 -379.56907 -379.56907 0.00069065748 -0.00095297121 0.00016838813 0.0028565555 -379.56907 0 Loop time of 5.30515 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567730381 -379.569070352 -379.569070352 Force two-norm initial, final = 0.858159 4.91979e-06 Force max component initial, final = 0.589396 2.51955e-06 Final line search alpha, max atom move = 1 2.51955e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0979 | 4.0979 | 4.0979 | 0.0 | 77.24 Neigh | 0.66888 | 0.66888 | 0.66888 | 0.0 | 12.61 Comm | 0.18583 | 0.18583 | 0.18583 | 0.0 | 3.50 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.02 Other | | 0.3511 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 132 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 : 173564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173564 -379.50477 -379.50477 46.452244 -651.56824 420.74126 370.18371 -379.50477 0 173600 -379.50574 -379.50574 33.75518 56.504752 9.7126009 35.048187 -379.50574 0 173700 -379.50579 -379.50579 5.6536971 18.577586 -2.6692587 1.0527642 -379.50579 0 173800 -379.5058 -379.5058 0.45946495 -2.4700095 -0.98297219 4.8313766 -379.5058 0 173900 -379.5058 -379.5058 0.034645703 0.064899242 0.14609023 -0.10705237 -379.5058 0 174000 -379.5058 -379.5058 -0.0075035762 -0.0063380385 -0.015788889 -0.00038380074 -379.5058 0 174100 -379.5058 -379.5058 -0.00016867505 -0.00033688156 -0.0013751935 0.0012060499 -379.5058 0 174200 -379.5058 -379.5058 -1.9332805e-07 2.0181727e-07 -8.4210835e-07 6.0306934e-08 -379.5058 0 174300 -379.5058 -379.5058 -6.412551e-10 5.1142363e-09 7.0590208e-09 -1.4097022e-08 -379.5058 0 174380 -379.5058 -379.5058 -6.382041e-10 -5.0026859e-09 4.0106665e-09 -9.2259289e-10 -379.5058 0 Loop time of 7.00761 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 = -379.504774872 -379.505799807 -379.505799807 Force two-norm initial, final = 0.774969 6.11087e-12 Force max component initial, final = 0.574878 4.4155e-12 Final line search alpha, max atom move = 1 4.4155e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3585 | 5.3585 | 5.3585 | 0.0 | 76.47 Neigh | 0.30904 | 0.30904 | 0.30904 | 0.0 | 4.41 Comm | 0.31218 | 0.31218 | 0.31218 | 0.0 | 4.45 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.24 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.02 Other | | 1.01 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 174380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174380 -379.44204 -379.44204 70.242494 -641.24687 311.12863 540.84572 -379.44204 0 174400 -379.44295 -379.44295 199.65484 368.31843 43.015556 187.63054 -379.44295 0 174500 -379.44314 -379.44314 3.2068034 -1.0735109 3.154623 7.5392982 -379.44314 0 174600 -379.44315 -379.44315 -0.51387491 -1.9457397 0.097009553 0.30710539 -379.44315 0 174700 -379.44315 -379.44315 -0.28626934 0.35845338 -0.62199912 -0.59526228 -379.44315 0 174800 -379.44315 -379.44315 0.0031697827 0.0078312915 0.052865525 -0.051187468 -379.44315 0 174863 -379.44315 -379.44315 -0.0074786597 -0.046136404 0.035466169 -0.011765743 -379.44315 0 Loop time of 4.36341 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.442036002 -379.443149777 -379.443149777 Force two-norm initial, final = 0.805373 5.25776e-05 Force max component initial, final = 0.565794 4.07227e-05 Final line search alpha, max atom move = 1 4.07227e-05 Iterations, force evaluations = 483 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4673 | 3.4673 | 3.4673 | 0.0 | 79.46 Neigh | 0.20075 | 0.20075 | 0.20075 | 0.0 | 4.60 Comm | 0.19393 | 0.19393 | 0.19393 | 0.0 | 4.44 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.02 Other | | 0.5002 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 174863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174863 -379.3867 -379.3867 81.558222 -438.7203 238.71758 444.67739 -379.3867 0 174900 -379.38745 -379.38745 4.9081961 9.5235421 -0.11434474 5.315391 -379.38745 0 175000 -379.38751 -379.38751 -2.3303067 -1.361377 -2.0134622 -3.616081 -379.38751 0 175100 -379.38751 -379.38751 -0.070607326 0.066861699 -0.020524969 -0.25815871 -379.38751 0 175200 -379.38751 -379.38751 -0.0061447737 -0.0043341748 -0.0012901293 -0.012810017 -379.38751 0 175300 -379.38751 -379.38751 -7.8682745e-07 0.00032845619 -0.00025429485 -7.6521823e-05 -379.38751 0 175348 -379.38751 -379.38751 1.0470233e-06 1.5185046e-05 -1.464919e-05 2.6052133e-06 -379.38751 0 Loop time of 4.3402 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 = -379.386701132 -379.3875088 -379.3875088 Force two-norm initial, final = 0.607037 2.20663e-08 Force max component initial, final = 0.392377 1.34027e-08 Final line search alpha, max atom move = 1 1.34027e-08 Iterations, force evaluations = 485 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6173 | 3.6173 | 3.6173 | 0.0 | 83.34 Neigh | 0.30041 | 0.30041 | 0.30041 | 0.0 | 6.92 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 2.66 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.02 Other | | 0.3057 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 175348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175348 -379.3442 -379.3442 9.4658488 -331.33653 150.98545 208.74862 -379.3442 0 175400 -379.34469 -379.34469 9.4007179 -7.6058004 1.734719 34.073235 -379.34469 0 175500 -379.34471 -379.34471 0.29651383 2.8753325 2.3455644 -4.3313554 -379.34471 0 175600 -379.34471 -379.34471 -0.60282663 -0.7685257 -0.56051459 -0.4794396 -379.34471 0 175700 -379.34471 -379.34471 0.020819226 0.013863594 0.015551004 0.033043079 -379.34471 0 175800 -379.34471 -379.34471 -0.0033008169 -0.0057171541 -0.0019297407 -0.0022555559 -379.34471 0 175877 -379.34471 -379.34471 7.4363393e-07 -7.467196e-06 -2.7253211e-06 1.2423419e-05 -379.34471 0 Loop time of 4.68896 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 = -379.344196588 -379.344714173 -379.344714173 Force two-norm initial, final = 0.384946 1.8923e-08 Force max component initial, final = 0.292387 1.09625e-08 Final line search alpha, max atom move = 1 1.09625e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6371 | 3.6371 | 3.6371 | 0.0 | 77.57 Neigh | 0.27861 | 0.27861 | 0.27861 | 0.0 | 5.94 Comm | 0.19569 | 0.19569 | 0.19569 | 0.0 | 4.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.5763 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 175877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175877 -379.31734 -379.31734 -67.424543 -257.7947 61.960994 -6.4399251 -379.31734 0 175900 -379.31747 -379.31747 5.5682729 5.8679326 -0.63873751 11.475623 -379.31747 0 176000 -379.31748 -379.31748 5.9321039 12.895866 4.0307576 0.86968789 -379.31748 0 176100 -379.31748 -379.31748 0.23995304 2.9051044 -0.55046649 -1.6347787 -379.31748 0 176200 -379.31748 -379.31748 -0.076339351 -0.50275248 -0.073377088 0.34711151 -379.31748 0 176300 -379.31748 -379.31748 0.00071076506 -0.013333672 0.02279993 -0.0073339622 -379.31748 0 176400 -379.31748 -379.31748 0.0020227173 -0.0024115052 0.0010192952 0.0074603619 -379.31748 0 176428 -379.31748 -379.31748 0.00031691955 -0.0014055409 0.0016649465 0.00069135305 -379.31748 0 Loop time of 4.6335 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.317344072 -379.317484381 -379.317484381 Force two-norm initial, final = 0.242472 2.09508e-06 Force max component initial, final = 0.227509 1.4692e-06 Final line search alpha, max atom move = 1 1.4692e-06 Iterations, force evaluations = 551 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7344 | 3.7344 | 3.7344 | 0.0 | 80.60 Neigh | 0.047804 | 0.047804 | 0.047804 | 0.0 | 1.03 Comm | 0.27875 | 0.27875 | 0.27875 | 0.0 | 6.02 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.02 Other | | 0.5712 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 176428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176428 -379.30796 -379.30796 -29.591555 -155.92122 42.768749 24.377802 -379.30796 0 176500 -379.308 -379.308 -1.380639 0.14794092 -1.7157909 -2.574067 -379.308 0 176600 -379.308 -379.308 -1.571512 -1.9922546 -3.0419726 0.31969123 -379.308 0 176700 -379.308 -379.308 -1.0298214 -1.4165926 -0.3869547 -1.285917 -379.308 0 176800 -379.308 -379.308 -0.11161113 -1.1893371 0.35937731 0.49512637 -379.308 0 176900 -379.308 -379.308 -0.016757444 -0.010880787 -0.017789145 -0.0216024 -379.308 0 177000 -379.308 -379.308 0.0025737542 0.0027020442 0.0015778338 0.0034413845 -379.308 0 177100 -379.308 -379.308 2.0681637e-06 8.6201452e-05 -2.0045363e-05 -5.9951598e-05 -379.308 0 177200 -379.308 -379.308 1.7761291e-07 2.5321766e-07 8.7295058e-08 1.9232602e-07 -379.308 0 177254 -379.308 -379.308 -5.6369868e-09 -2.157621e-08 5.0341045e-09 -3.6885455e-10 -379.308 0 Loop time of 6.83474 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 = -379.307963383 -379.308003136 -379.308003136 Force two-norm initial, final = 0.146949 1.98111e-11 Force max component initial, final = 0.137597 1.90415e-11 Final line search alpha, max atom move = 1 1.90415e-11 Iterations, force evaluations = 826 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1986 | 5.1986 | 5.1986 | 0.0 | 76.06 Neigh | 0.042623 | 0.042623 | 0.042623 | 0.0 | 0.62 Comm | 0.341 | 0.341 | 0.341 | 0.0 | 4.99 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.03 Other | | 1.25 | | | 18.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 177254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177254 -379.31744 -379.31744 -136.91465 -20.672604 -52.956721 -337.11463 -379.31744 0 177300 -379.31759 -379.31759 -6.0082166 1.3349148 3.0329486 -22.392513 -379.31759 0 177400 -379.31762 -379.31762 -0.82456644 8.0162619 -2.7515841 -7.7383771 -379.31762 0 177500 -379.31763 -379.31763 -2.1447506 -3.3591774 -3.1337378 0.058663411 -379.31763 0 177600 -379.31763 -379.31763 -0.0062962598 -0.020931383 0.0098009561 -0.0077583531 -379.31763 0 177700 -379.31763 -379.31763 -3.3739585e-07 -1.2811996e-07 -9.4714767e-08 -7.8935282e-07 -379.31763 0 177785 -379.31763 -379.31763 5.4234945e-09 9.2278698e-09 1.4620302e-08 -7.5776881e-09 -379.31763 0 Loop time of 4.67151 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.317442218 -379.317626821 -379.317626821 Force two-norm initial, final = 0.304037 4.19545e-11 Force max component initial, final = 0.297491 1.29004e-11 Final line search alpha, max atom move = 1 1.29004e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7592 | 3.7592 | 3.7592 | 0.0 | 80.47 Neigh | 0.31887 | 0.31887 | 0.31887 | 0.0 | 6.83 Comm | 0.089231 | 0.089231 | 0.089231 | 0.0 | 1.91 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.02 Other | | 0.5029 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 177785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177785 -379.3445 -379.3445 -50.278561 220.66013 -124.76139 -246.73442 -379.3445 0 177800 -379.34468 -379.34468 -36.60963 -26.81157 -18.889603 -64.127718 -379.34468 0 177900 -379.34472 -379.34472 2.2230324 -0.75610339 9.0119548 -1.5867541 -379.34472 0 178000 -379.34472 -379.34472 -0.45603845 -0.60804853 1.3074117 -2.0674785 -379.34472 0 178100 -379.34472 -379.34472 -0.11857849 -0.1951319 -0.076657823 -0.083945759 -379.34472 0 178178 -379.34472 -379.34472 -0.0023783629 0.0016582931 0.0043116798 -0.013105062 -379.34472 0 Loop time of 3.45608 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.344504776 -379.344716246 -379.344716246 Force two-norm initial, final = 0.319822 1.69932e-05 Force max component initial, final = 0.217711 1.1564e-05 Final line search alpha, max atom move = 1 1.1564e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9055 | 2.9055 | 2.9055 | 0.0 | 84.07 Neigh | 0.2028 | 0.2028 | 0.2028 | 0.0 | 5.87 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 0.67 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.02 Other | | 0.3235 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 178178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178178 -379.38625 -379.38625 -99.952056 294.32555 -205.07395 -389.10777 -379.38625 0 178200 -379.38671 -379.38671 -0.57497358 7.8145952 30.875969 -40.415484 -379.38671 0 178300 -379.38678 -379.38678 -2.2600574 -3.4822027 -1.4099726 -1.887997 -379.38678 0 178400 -379.38679 -379.38679 -0.52450932 -0.32821266 -0.090337088 -1.1549782 -379.38679 0 178500 -379.38679 -379.38679 -0.067830182 -0.36635411 0.20301639 -0.040152819 -379.38679 0 178600 -379.38679 -379.38679 -0.49595047 -0.56944273 -0.55072119 -0.36768748 -379.38679 0 178700 -379.38679 -379.38679 -0.13425156 -0.11269523 -0.071571275 -0.21848817 -379.38679 0 178800 -379.38679 -379.38679 -0.048648263 -0.037850026 -0.025732804 -0.08236196 -379.38679 0 178900 -379.38679 -379.38679 0.029704573 -0.0054172275 0.051152406 0.043378541 -379.38679 0 179000 -379.38679 -379.38679 -2.8403272e-06 3.2090015e-05 1.0318906e-05 -5.0929903e-05 -379.38679 0 179100 -379.38679 -379.38679 4.0840022e-08 6.9836616e-08 -5.5573167e-08 1.0825662e-07 -379.38679 0 179154 -379.38679 -379.38679 1.0034052e-07 1.2988698e-07 8.6236911e-08 8.4897661e-08 -379.38679 0 Loop time of 8.4248 on 1 procs for 976 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.386254672 -379.386786835 -379.386786835 Force two-norm initial, final = 0.480086 1.67995e-10 Force max component initial, final = 0.343322 1.14578e-10 Final line search alpha, max atom move = 1 1.14578e-10 Iterations, force evaluations = 976 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2344 | 7.2344 | 7.2344 | 0.0 | 85.87 Neigh | 0.21073 | 0.21073 | 0.21073 | 0.0 | 2.50 Comm | 0.24665 | 0.24665 | 0.24665 | 0.0 | 2.93 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.03 Other | | 0.7305 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179154 -379.44071 -379.44071 -122.69072 406.78522 -280.7454 -494.11196 -379.44071 0 179200 -379.44154 -379.44154 -22.53466 16.688155 -66.607811 -17.684323 -379.44154 0 179300 -379.44159 -379.44159 -1.173951 -0.058799767 -4.473719 1.0106657 -379.44159 0 179400 -379.44159 -379.44159 -0.8821405 -2.457448 1.0980166 -1.2869901 -379.44159 0 179500 -379.44159 -379.44159 0.33194273 0.25572966 0.64695666 0.093141876 -379.44159 0 179600 -379.44159 -379.44159 -0.0014281721 0.0020458473 -0.0020972994 -0.0042330642 -379.44159 0 179700 -379.44159 -379.44159 -0.00013232779 -0.00011944871 -0.00043655551 0.00015902086 -379.44159 0 179742 -379.44159 -379.44159 -1.1195434e-05 -9.3584278e-05 -4.7956367e-08 6.0045931e-05 -379.44159 0 Loop time of 5.22521 on 1 procs for 588 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 = -379.440707514 -379.441589038 -379.441589038 Force two-norm initial, final = 0.632879 1.38198e-07 Force max component initial, final = 0.435934 8.25403e-08 Final line search alpha, max atom move = 1 8.25403e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3575 | 4.3575 | 4.3575 | 0.0 | 83.39 Neigh | 0.29732 | 0.29732 | 0.29732 | 0.0 | 5.69 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 2.56 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.03 Other | | 0.4348 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 179742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179742 -379.50284 -379.50284 -111.70415 569.52125 -314.54865 -590.08505 -379.50284 0 179800 -379.50402 -379.50402 5.5153839 2.5444523 2.3267998 11.6749 -379.50402 0 179900 -379.50405 -379.50405 -1.3258748 -1.0447164 -1.7841156 -1.1487924 -379.50405 0 180000 -379.50405 -379.50405 -0.02322809 -0.087384431 0.0012848434 0.016415318 -379.50405 0 180012 -379.50405 -379.50405 -0.015969834 0.0028125732 -0.032210532 -0.018511542 -379.50405 0 Loop time of 2.5795 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502836907 -379.504054544 -379.504054544 Force two-norm initial, final = 0.791172 7.49111e-05 Force max component initial, final = 0.520554 2.84168e-05 Final line search alpha, max atom move = 1 2.84168e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9522 | 1.9522 | 1.9522 | 0.0 | 75.68 Neigh | 0.37075 | 0.37075 | 0.37075 | 0.0 | 14.37 Comm | 0.051857 | 0.051857 | 0.051857 | 0.0 | 2.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.02 Other | | 0.2039 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 180012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180012 -379.56723 -379.56723 -139.0989 595.47022 -405.92975 -606.83718 -379.56723 0 180100 -379.56853 -379.56853 35.350246 -36.541296 45.365151 97.226884 -379.56853 0 180200 -379.56855 -379.56855 -1.7272851 -4.0925565 -1.2312767 0.14197783 -379.56855 0 180300 -379.56855 -379.56855 0.70248844 -1.1711309 0.28790106 2.9906952 -379.56855 0 180400 -379.56855 -379.56855 0.33058562 1.6762915 -0.71669676 0.032162119 -379.56855 0 180500 -379.56855 -379.56855 0.04450045 0.020363595 0.0079202288 0.10521753 -379.56855 0 180600 -379.56855 -379.56855 0.00067494863 0.0010882373 0.001042624 -0.00010601541 -379.56855 0 180700 -379.56855 -379.56855 2.4311155e-05 2.3221436e-06 1.1220709e-06 6.9489251e-05 -379.56855 0 180743 -379.56855 -379.56855 -1.4258062e-06 -2.6796118e-05 -5.4277845e-05 7.6796544e-05 -379.56855 0 Loop time of 6.36841 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567227384 -379.568547604 -379.568547604 Force two-norm initial, final = 0.84731 8.6585e-08 Force max component initial, final = 0.535273 6.77474e-08 Final line search alpha, max atom move = 1 6.77474e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0269 | 5.0269 | 5.0269 | 0.0 | 78.93 Neigh | 0.27896 | 0.27896 | 0.27896 | 0.0 | 4.38 Comm | 0.23858 | 0.23858 | 0.23858 | 0.0 | 3.75 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.034079 | 0.034079 | 0.034079 | 0.0 | 0.54 Other | | 0.7896 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 180743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180743 -379.62503 -379.62503 -102.0081 657.23911 -464.1094 -499.15402 -379.62503 0 180800 -379.62603 -379.62603 42.376629 44.980078 49.005261 33.144547 -379.62603 0 180900 -379.62608 -379.62608 9.3850766 18.044528 16.196472 -6.0857703 -379.62608 0 181000 -379.62609 -379.62609 -1.0744567 -1.9914186 -0.39484643 -0.83710502 -379.62609 0 181100 -379.62609 -379.62609 -0.0019495609 -0.016965591 -0.081406789 0.092523697 -379.62609 0 181200 -379.62609 -379.62609 -0.26621323 -0.31619592 -0.14926576 -0.33317801 -379.62609 0 181300 -379.62609 -379.62609 0.0086783504 0.010366139 -0.0097470802 0.025415992 -379.62609 0 181306 -379.62609 -379.62609 0.014417002 0.02318458 0.0043550187 0.015711407 -379.62609 0 Loop time of 5.66261 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.625033677 -379.626087668 -379.626087668 Force two-norm initial, final = 0.847895 4.10964e-05 Force max component initial, final = 0.579666 2.0439e-05 Final line search alpha, max atom move = 1 2.0439e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1311 | 4.1311 | 4.1311 | 0.0 | 72.95 Neigh | 0.92381 | 0.92381 | 0.92381 | 0.0 | 16.31 Comm | 0.22323 | 0.22323 | 0.22323 | 0.0 | 3.94 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.383 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 210 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181306 -379.66688 -379.66688 -96.041778 586.71766 -504.25656 -370.58643 -379.66688 0 181400 -379.66752 -379.66752 15.026583 11.566876 8.6972716 24.815601 -379.66752 0 181500 -379.66754 -379.66754 0.16035761 1.3735393 2.8361981 -3.7286645 -379.66754 0 181600 -379.66754 -379.66754 -0.11840941 0.91393 0.34591232 -1.6150705 -379.66754 0 181700 -379.66754 -379.66754 -0.29450265 0.017566008 -0.88887478 -0.012199177 -379.66754 0 181800 -379.66754 -379.66754 -0.17611787 -0.42671598 -0.13423247 0.032594832 -379.66754 0 181900 -379.66754 -379.66754 -0.15057587 -0.26765118 -0.23842669 0.054350269 -379.66754 0 182000 -379.66754 -379.66754 -0.079297539 -0.20958645 0.0039350487 -0.032241219 -379.66754 0 182085 -379.66754 -379.66754 0.00081724075 -0.0074492975 0.0076347758 0.002266244 -379.66754 0 Loop time of 7.17413 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.666882194 -379.667539062 -379.667539062 Force two-norm initial, final = 0.764488 1.0621e-05 Force max component initial, final = 0.517426 6.73449e-06 Final line search alpha, max atom move = 1 6.73449e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6121 | 5.6121 | 5.6121 | 0.0 | 78.23 Neigh | 0.73201 | 0.73201 | 0.73201 | 0.0 | 10.20 Comm | 0.2998 | 0.2998 | 0.2998 | 0.0 | 4.18 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.25 Other | | 0.5121 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182085 -379.68547 -379.68547 -32.178568 560.2527 -499.50268 -157.28573 -379.68547 0 182100 -379.6857 -379.6857 14.735102 29.476056 22.937421 -8.2081704 -379.6857 0 182200 -379.68572 -379.68572 -0.13862421 -0.24171158 -0.90308025 0.72891921 -379.68572 0 182300 -379.68572 -379.68572 -0.19693472 0.2750997 0.42495091 -1.2908548 -379.68572 0 182400 -379.68572 -379.68572 -0.22861426 -0.67181071 -0.4439717 0.42993962 -379.68572 0 182500 -379.68572 -379.68572 -0.0096066622 -0.016248762 -0.001195059 -0.011376166 -379.68572 0 182552 -379.68572 -379.68572 9.1911187e-05 5.347624e-05 -0.00055132511 0.00077358243 -379.68572 0 Loop time of 4.08942 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.685465096 -379.685722794 -379.685722794 Force two-norm initial, final = 0.67828 1.3811e-06 Force max component initial, final = 0.494049 6.82195e-07 Final line search alpha, max atom move = 1 6.82195e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2082 | 3.2082 | 3.2082 | 0.0 | 78.45 Neigh | 0.22403 | 0.22403 | 0.22403 | 0.0 | 5.48 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 4.26 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.02 Other | | 0.4817 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 48 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 : 182552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182552 -379.67257 -379.67257 46.65147 501.72199 -485.94663 124.17905 -379.67257 0 182600 -379.67277 -379.67277 3.0006498 2.1790579 1.8917552 4.9311364 -379.67277 0 182700 -379.67277 -379.67277 -0.56686311 -0.12677803 1.3469983 -2.9208096 -379.67277 0 182800 -379.67277 -379.67277 -1.3615789 2.1444837 -2.5616815 -3.6675389 -379.67277 0 182900 -379.67277 -379.67277 -0.20457006 -0.2470118 0.17455369 -0.54125207 -379.67277 0 183000 -379.67277 -379.67277 0.0011119358 -0.023134921 -0.0005206223 0.026991351 -379.67277 0 183100 -379.67277 -379.67277 6.8162801e-05 -0.00060027418 0.00095556825 -0.00015080566 -379.67277 0 183200 -379.67277 -379.67277 0.00024960466 0.0001908409 0.00023636821 0.00032160487 -379.67277 0 183229 -379.67277 -379.67277 -4.4217347e-06 -1.9191073e-06 3.3151735e-06 -1.466127e-05 -379.67277 0 Loop time of 5.81066 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672573619 -379.67277231 -379.67277231 Force two-norm initial, final = 0.627155 1.52892e-08 Force max component initial, final = 0.442424 1.29284e-08 Final line search alpha, max atom move = 1 1.29284e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8676 | 4.8676 | 4.8676 | 0.0 | 83.77 Neigh | 0.20434 | 0.20434 | 0.20434 | 0.0 | 3.52 Comm | 0.1358 | 0.1358 | 0.1358 | 0.0 | 2.34 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.02 Other | | 0.6012 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 183229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183229 -379.62235 -379.62235 90.475922 273.0745 -484.8243 483.17756 -379.62235 0 183300 -379.62319 -379.62319 41.254296 19.886052 48.027304 55.849533 -379.62319 0 183400 -379.62321 -379.62321 3.3637136 2.7639337 2.4053365 4.9218707 -379.62321 0 183500 -379.62321 -379.62321 1.4015133 3.7852317 3.884538 -3.4652298 -379.62321 0 183600 -379.62321 -379.62321 0.039649897 -0.25774447 -0.0048890253 0.38158318 -379.62321 0 183700 -379.62321 -379.62321 -0.0045769399 0.0029144614 0.0062889605 -0.022934242 -379.62321 0 183800 -379.62321 -379.62321 -0.0049796236 0.0034225527 -0.0084312227 -0.0099302009 -379.62321 0 183900 -379.62321 -379.62321 -5.6179054e-05 -5.5084143e-05 -7.3428052e-05 -4.0024967e-05 -379.62321 0 183946 -379.62321 -379.62321 -9.5704921e-05 -9.8130216e-05 -9.4722546e-05 -9.4262001e-05 -379.62321 0 Loop time of 6.25989 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622348139 -379.623209865 -379.623209865 Force two-norm initial, final = 0.663639 1.47315e-07 Force max component initial, final = 0.427538 8.65293e-08 Final line search alpha, max atom move = 1 8.65293e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.258 | 5.258 | 5.258 | 0.0 | 83.99 Neigh | 0.32137 | 0.32137 | 0.32137 | 0.0 | 5.13 Comm | 0.20526 | 0.20526 | 0.20526 | 0.0 | 3.28 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.017747 | 0.017747 | 0.017747 | 0.0 | 0.28 Other | | 0.4573 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 183946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183946 -379.53495 -379.53495 206.658 200.3539 -411.75607 831.37618 -379.53495 0 184000 -379.53709 -379.53709 -6.6370989 -2.9930916 10.680364 -27.598569 -379.53709 0 184100 -379.53723 -379.53723 4.6014687 8.0275223 -4.8368072 10.613691 -379.53723 0 184200 -379.53723 -379.53723 -0.50563374 0.64241509 -1.6520064 -0.50730997 -379.53723 0 184300 -379.53723 -379.53723 -0.052449328 -0.044045968 -0.058240032 -0.055061985 -379.53723 0 184400 -379.53723 -379.53723 -3.2252644e-05 0.00018047997 -0.00022783477 -4.9403133e-05 -379.53723 0 184463 -379.53723 -379.53723 -6.2701636e-09 -1.3840852e-06 -5.5542543e-06 6.919529e-06 -379.53723 0 Loop time of 4.69911 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534946273 -379.537229217 -379.537229217 Force two-norm initial, final = 0.868991 1.18809e-08 Force max component initial, final = 0.733193 6.10152e-09 Final line search alpha, max atom move = 1 6.10152e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7993 | 3.7993 | 3.7993 | 0.0 | 80.85 Neigh | 0.36019 | 0.36019 | 0.36019 | 0.0 | 7.67 Comm | 0.1999 | 0.1999 | 0.1999 | 0.0 | 4.25 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.017367 | 0.017367 | 0.017367 | 0.0 | 0.37 Other | | 0.3221 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 184463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184463 -379.41423 -379.41423 247.67396 -28.169748 -322.49039 1093.682 -379.41423 0 184500 -379.41795 -379.41795 -43.273473 -66.165423 -28.780521 -34.874476 -379.41795 0 184600 -379.41823 -379.41823 21.663633 30.193835 40.905965 -6.1089018 -379.41823 0 184700 -379.41825 -379.41825 1.2121151 0.91976546 1.6204354 1.0961445 -379.41825 0 184800 -379.41825 -379.41825 0.056315062 0.058222301 0.071020951 0.039701935 -379.41825 0 184886 -379.41825 -379.41825 0.0023299856 0.0013771853 0.00070266585 0.0049101056 -379.41825 0 Loop time of 4.076 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.414228487 -379.418247156 -379.418247156 Force two-norm initial, final = 1.05578 6.9154e-06 Force max component initial, final = 0.964674 4.33012e-06 Final line search alpha, max atom move = 1 4.33012e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0611 | 3.0611 | 3.0611 | 0.0 | 75.10 Neigh | 0.47998 | 0.47998 | 0.47998 | 0.0 | 11.78 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 2.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.02 Other | | 0.4221 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 120 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 : 184886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184886 -379.26781 -379.26781 300.43679 -188.27704 -261.56935 1351.1568 -379.26781 0 184900 -379.27238 -379.27238 74.486284 -68.323228 -204.40711 496.18919 -379.27238 0 185000 -379.27367 -379.27367 -0.052181551 -16.455161 1.6503719 14.648244 -379.27367 0 185100 -379.27368 -379.27368 1.1344907 1.0215279 1.0156049 1.3663394 -379.27368 0 185200 -379.27368 -379.27368 0.31773293 0.16367855 0.46399189 0.32552835 -379.27368 0 185285 -379.27368 -379.27368 -0.038981313 -0.032410832 -0.024238242 -0.060294863 -379.27368 0 Loop time of 3.91831 on 1 procs for 399 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 = -379.267806476 -379.273680443 -379.273680443 Force two-norm initial, final = 1.28613 6.49386e-05 Force max component initial, final = 1.19201 5.31818e-05 Final line search alpha, max atom move = 1 5.31818e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0185 | 3.0185 | 3.0185 | 0.0 | 77.03 Neigh | 0.4939 | 0.4939 | 0.4939 | 0.0 | 12.60 Comm | 0.062285 | 0.062285 | 0.062285 | 0.0 | 1.59 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.02 Other | | 0.3426 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 185285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185285 -379.10546 -379.10546 384.16784 -314.91717 -244.40394 1711.8246 -379.10546 0 185300 -379.1121 -379.1121 -130.53837 -142.99069 -230.37679 -18.247622 -379.1121 0 185400 -379.11333 -379.11333 -14.934784 -24.558615 -7.8847665 -12.36097 -379.11333 0 185500 -379.11339 -379.11339 3.2385152 -5.5015873 -3.882951 19.100084 -379.11339 0 185600 -379.11339 -379.11339 1.6910618 -0.61089294 0.16316567 5.5209126 -379.11339 0 185700 -379.11339 -379.11339 0.3480157 0.57334747 0.38693104 0.083768578 -379.11339 0 185778 -379.11339 -379.11339 -0.040261826 -0.034496319 -0.018621746 -0.067667413 -379.11339 0 Loop time of 4.85276 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.105459232 -379.113394406 -379.113394406 Force two-norm initial, final = 1.61252 9.30081e-05 Force max component initial, final = 1.51057 5.96973e-05 Final line search alpha, max atom move = 1 5.96973e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6156 | 3.6156 | 3.6156 | 0.0 | 74.51 Neigh | 0.75359 | 0.75359 | 0.75359 | 0.0 | 15.53 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 2.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.02 Other | | 0.3466 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 148 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 : 185778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185778 -378.93919 -378.93919 398.35826 -338.88481 -186.89699 1720.8566 -378.93919 0 185800 -378.94703 -378.94703 325.28444 196.24956 280.21507 499.3887 -378.94703 0 185900 -378.94785 -378.94785 138.21306 273.00209 189.41992 -47.782832 -378.94785 0 186000 -378.94794 -378.94794 4.0984539 1.4255618 2.3079178 8.5618821 -378.94794 0 186100 -378.94794 -378.94794 1.9590443 1.6802063 2.9478065 1.2491201 -378.94794 0 186200 -378.94794 -378.94794 -0.25462872 -0.14116601 -0.37623664 -0.24648352 -378.94794 0 186278 -378.94794 -378.94794 0.00054823743 -0.0010662445 -0.00047719669 0.0031881535 -378.94794 0 Loop time of 4.96938 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.939186965 -378.947943902 -378.947943902 Force two-norm initial, final = 1.62276 6.3451e-06 Force max component initial, final = 1.51902 2.81364e-06 Final line search alpha, max atom move = 1 2.81364e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6976 | 3.6976 | 3.6976 | 0.0 | 74.41 Neigh | 0.81798 | 0.81798 | 0.81798 | 0.0 | 16.46 Comm | 0.20255 | 0.20255 | 0.20255 | 0.0 | 4.08 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.02 Other | | 0.25 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186278 -378.778 -378.778 369.08218 -399.64144 -138.15866 1645.0466 -378.778 0 186300 -378.78491 -378.78491 -35.63201 21.405905 -196.86683 68.564901 -378.78491 0 186400 -378.78581 -378.78581 8.8199247 7.3961235 48.948131 -29.884481 -378.78581 0 186500 -378.78587 -378.78587 -2.8596974 0.42850254 -1.7113088 -7.2962859 -378.78587 0 186600 -378.78587 -378.78587 0.18157001 -0.47888408 -0.50601404 1.5296081 -378.78587 0 186700 -378.78587 -378.78587 0.027021958 0.052093081 -0.083517713 0.1124905 -378.78587 0 186800 -378.78587 -378.78587 -0.072587837 -0.054480339 -0.092634751 -0.070648422 -378.78587 0 186835 -378.78587 -378.78587 0.00050385609 0.0035941519 -0.00031672397 -0.0017658597 -378.78587 0 Loop time of 5.30977 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.777997147 -378.78587 -378.78587 Force two-norm initial, final = 1.56621 4.06812e-06 Force max component initial, final = 1.45265 3.17569e-06 Final line search alpha, max atom move = 1 3.17569e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1044 | 4.1044 | 4.1044 | 0.0 | 77.30 Neigh | 0.59067 | 0.59067 | 0.59067 | 0.0 | 11.12 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 3.05 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.02 Other | | 0.4512 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 149 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 : 186835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186835 -378.627 -378.627 326.90613 -492.75023 -45.720967 1519.1896 -378.627 0 186900 -378.6336 -378.6336 -109.2198 -120.81414 -81.337411 -125.50785 -378.6336 0 187000 -378.63378 -378.63378 2.8820534 3.7258132 5.0974936 -0.17714647 -378.63378 0 187100 -378.63378 -378.63378 -0.62484892 0.95278037 -0.88251877 -1.9448083 -378.63378 0 187200 -378.63378 -378.63378 -0.02280818 0.13818169 0.015399429 -0.22200566 -378.63378 0 187300 -378.63378 -378.63378 -0.012883417 -0.023394458 -0.019884672 0.0046288785 -378.63378 0 187395 -378.63378 -378.63378 3.1405207e-05 9.082177e-05 -1.0815302e-05 1.4209154e-05 -378.63378 0 Loop time of 5.18245 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.627004459 -378.633781512 -378.633781512 Force two-norm initial, final = 1.47362 8.43354e-08 Force max component initial, final = 1.34203 8.02762e-08 Final line search alpha, max atom move = 1 8.02762e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6131 | 3.6131 | 3.6131 | 0.0 | 69.72 Neigh | 0.56676 | 0.56676 | 0.56676 | 0.0 | 10.94 Comm | 0.32258 | 0.32258 | 0.32258 | 0.0 | 6.22 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.017344 | 0.017344 | 0.017344 | 0.0 | 0.33 Other | | 0.6624 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 122 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 : 187395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187395 -378.49103 -378.49103 322.33006 -359.60071 -71.064398 1397.6553 -378.49103 0 187400 -378.49467 -378.49467 79.308075 -159.95869 -282.10495 679.98786 -378.49467 0 187500 -378.49646 -378.49646 43.855305 15.245425 3.162866 113.15762 -378.49646 0 187600 -378.49654 -378.49654 4.1488896 3.669089 3.5441523 5.2334275 -378.49654 0 187700 -378.49654 -378.49654 0.94964172 1.2602571 2.1041318 -0.51546382 -378.49654 0 187800 -378.49654 -378.49654 -0.27821242 -0.4350089 -0.10845594 -0.29117244 -378.49654 0 187900 -378.49654 -378.49654 -0.00039941478 -0.00012302338 -0.000896728 -0.00017849297 -378.49654 0 187983 -378.49654 -378.49654 1.7115854e-06 -3.3650142e-08 -4.5642769e-07 5.6248341e-06 -378.49654 0 Loop time of 6.23458 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.491030234 -378.496541411 -378.496541411 Force two-norm initial, final = 1.33381 9.50162e-09 Force max component initial, final = 1.23508 4.97005e-09 Final line search alpha, max atom move = 1 4.97005e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2591 | 4.2591 | 4.2591 | 0.0 | 68.31 Neigh | 1.2534 | 1.2534 | 1.2534 | 0.0 | 20.10 Comm | 0.21443 | 0.21443 | 0.21443 | 0.0 | 3.44 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.02 Other | | 0.5061 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 296 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187983 -378.37397 -378.37397 285.07767 -353.68609 -17.034543 1225.9536 -378.37397 0 188000 -378.37729 -378.37729 245.64299 208.75075 275.74453 252.43369 -378.37729 0 188100 -378.3781 -378.3781 10.009409 -4.2044924 5.749803 28.482916 -378.3781 0 188200 -378.37813 -378.37813 -2.7961018 -6.1512091 0.14031888 -2.3774153 -378.37813 0 188300 -378.37813 -378.37813 -0.19358271 -0.47830455 0.3053079 -0.40775148 -378.37813 0 188400 -378.37813 -378.37813 -0.18866963 -0.19426821 -0.28855209 -0.083188591 -378.37813 0 188500 -378.37813 -378.37813 -0.086855366 -0.22540839 0.16247697 -0.19763467 -378.37813 0 188600 -378.37813 -378.37813 -0.11753534 -0.10399016 -0.12867642 -0.11993943 -378.37813 0 188700 -378.37813 -378.37813 0.022281811 0.044332701 0.049753644 -0.027240913 -378.37813 0 188800 -378.37813 -378.37813 -7.168257e-05 0.011044365 -0.0092496718 -0.002009741 -378.37813 0 188900 -378.37813 -378.37813 -3.4842477e-05 -2.0215053e-05 -2.3585138e-05 -6.072724e-05 -378.37813 0 188980 -378.37813 -378.37813 1.1843993e-07 1.4262354e-07 1.0212438e-07 1.1057187e-07 -378.37813 0 Loop time of 8.70423 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.373966523 -378.378132355 -378.378132355 Force two-norm initial, final = 1.17647 2.77683e-10 Force max component initial, final = 1.08368 1.26124e-10 Final line search alpha, max atom move = 1 1.26124e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.213 | 7.213 | 7.213 | 0.0 | 82.87 Neigh | 0.4567 | 0.4567 | 0.4567 | 0.0 | 5.25 Comm | 0.25565 | 0.25565 | 0.25565 | 0.0 | 2.94 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.21 Other | | 0.7601 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 113 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 : 188980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188980 -378.27871 -378.27871 264.55136 -293.14003 0.76847867 1086.0256 -378.27871 0 189000 -378.28113 -378.28113 -84.326505 -218.98504 -68.593616 34.599141 -378.28113 0 189100 -378.28178 -378.28178 -2.9026203 -3.5218564 1.7860222 -6.9720267 -378.28178 0 189200 -378.28182 -378.28182 -4.233329 -11.192078 -2.3572015 0.84929243 -378.28182 0 189300 -378.28182 -378.28182 1.0264553 -0.12332758 1.8263203 1.3763733 -378.28182 0 189400 -378.28182 -378.28182 -0.13148904 -0.13510981 -0.26899378 0.0096364671 -378.28182 0 189500 -378.28182 -378.28182 0.13776737 0.11245156 0.021161897 0.27968865 -378.28182 0 189600 -378.28182 -378.28182 0.019103145 0.040297323 -0.0078720775 0.024884189 -378.28182 0 189673 -378.28182 -378.28182 -0.0011380758 0.0047406729 -0.0077639781 -0.00039092226 -378.28182 0 Loop time of 6.25666 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.278714855 -378.28182165 -378.28182165 Force two-norm initial, final = 1.03211 1.77117e-05 Force max component initial, final = 0.960251 6.86641e-06 Final line search alpha, max atom move = 1 6.86641e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9417 | 4.9417 | 4.9417 | 0.0 | 78.98 Neigh | 0.47921 | 0.47921 | 0.47921 | 0.0 | 7.66 Comm | 0.24451 | 0.24451 | 0.24451 | 0.0 | 3.91 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.02 Other | | 0.5895 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 120 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 : 189673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189673 -378.20607 -378.20607 172.81705 -293.20522 -24.125532 835.78189 -378.20607 0 189700 -378.20763 -378.20763 -65.974819 3.5267915 -41.807232 -159.64402 -378.20763 0 189800 -378.20791 -378.20791 -4.3860985 -15.167872 13.968379 -11.958803 -378.20791 0 189900 -378.20794 -378.20794 0.13396503 0.31586177 -0.46618161 0.55221494 -378.20794 0 190000 -378.20794 -378.20794 -0.45602742 -0.53337885 2.265357 -3.1000604 -378.20794 0 190100 -378.20794 -378.20794 -0.16212499 -0.41838119 -0.22061868 0.15262491 -378.20794 0 190200 -378.20794 -378.20794 0.40202702 0.0039351092 0.48652608 0.71561987 -378.20794 0 190300 -378.20794 -378.20794 0.18145059 0.19404734 0.17672376 0.17358067 -378.20794 0 190400 -378.20794 -378.20794 0.022540941 0.049953506 0.025582303 -0.0079129873 -378.20794 0 190500 -378.20794 -378.20794 0.002355876 0.05493491 -0.018329802 -0.02953748 -378.20794 0 190600 -378.20794 -378.20794 1.6100012e-05 -0.00015223424 -3.9385278e-05 0.00023991955 -378.20794 0 190700 -378.20794 -378.20794 1.0167318e-05 2.1997106e-05 3.3820539e-05 -2.5315692e-05 -378.20794 0 190800 -378.20794 -378.20794 -2.5114185e-08 -7.1534129e-08 -1.1188826e-07 1.0807983e-07 -378.20794 0 190841 -378.20794 -378.20794 -4.9409525e-10 9.1391083e-10 -1.8533494e-09 -5.428472e-10 -378.20794 0 Loop time of 9.9988 on 1 procs for 1168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.206072314 -378.207940117 -378.207940117 Force two-norm initial, final = 0.810334 7.99554e-12 Force max component initial, final = 0.739203 1.87372e-12 Final line search alpha, max atom move = 1 1.87372e-12 Iterations, force evaluations = 1168 2339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2208 | 8.2208 | 8.2208 | 0.0 | 82.22 Neigh | 0.52254 | 0.52254 | 0.52254 | 0.0 | 5.23 Comm | 0.33683 | 0.33683 | 0.33683 | 0.0 | 3.37 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.01 Modify | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.02 Other | | 0.9158 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 190841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190841 -378.15736 -378.15736 194.92999 -151.9961 95.027837 641.75824 -378.15736 0 190900 -378.15826 -378.15826 1.1626924 8.7869619 -8.8259408 3.5270561 -378.15826 0 191000 -378.15831 -378.15831 3.8699126 2.1172719 -5.2678992 14.760365 -378.15831 0 191100 -378.15831 -378.15831 1.1505944 0.75744122 0.88608624 1.8082557 -378.15831 0 191200 -378.15831 -378.15831 -0.00016046553 -0.00013138553 0.0036603122 -0.0040103233 -378.15831 0 191300 -378.15831 -378.15831 4.9481987e-07 4.1850946e-07 4.206441e-07 6.4530605e-07 -378.15831 0 191385 -378.15831 -378.15831 -4.9161902e-08 -5.3133251e-09 -5.5012394e-08 -8.7159987e-08 -378.15831 0 Loop time of 4.7987 on 1 procs for 544 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 = -378.15736401 -378.158311478 -378.158311478 Force two-norm initial, final = 0.607464 9.8419e-11 Force max component initial, final = 0.56772 7.71047e-11 Final line search alpha, max atom move = 1 7.71047e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8458 | 3.8458 | 3.8458 | 0.0 | 80.14 Neigh | 0.34322 | 0.34322 | 0.34322 | 0.0 | 7.15 Comm | 0.16384 | 0.16384 | 0.16384 | 0.0 | 3.41 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.02 Other | | 0.4445 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 191385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191385 -378.13328 -378.13328 96.906225 -58.172549 99.895123 248.9961 -378.13328 0 191400 -378.13351 -378.13351 8.3450053 5.3286721 14.205013 5.5013309 -378.13351 0 191500 -378.13361 -378.13361 0.25267981 -1.4821323 -1.0145749 3.2547466 -378.13361 0 191600 -378.13362 -378.13362 -0.17760585 -0.27926119 -0.082488208 -0.17106814 -378.13362 0 191700 -378.13362 -378.13362 0.63087109 1.0980758 0.0071754884 0.78736199 -378.13362 0 191800 -378.13362 -378.13362 -0.087825827 -0.11439273 -0.027490966 -0.12159378 -378.13362 0 191900 -378.13362 -378.13362 -0.0015865457 -0.0017870234 -0.0013821593 -0.0015904544 -378.13362 0 192000 -378.13362 -378.13362 -0.00052613389 -0.00034561783 -0.00062693117 -0.00060585267 -378.13362 0 192100 -378.13362 -378.13362 1.8098261e-07 -5.2743827e-08 9.795329e-08 4.9773838e-07 -378.13362 0 192148 -378.13362 -378.13362 5.635712e-08 4.1028881e-09 1.2305121e-07 4.1917266e-08 -378.13362 0 Loop time of 6.59328 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 = -378.133281478 -378.133623501 -378.133623501 Force two-norm initial, final = 0.255843 1.42647e-10 Force max component initial, final = 0.22031 1.08878e-10 Final line search alpha, max atom move = 1 1.08878e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5113 | 5.5113 | 5.5113 | 0.0 | 83.59 Neigh | 0.27241 | 0.27241 | 0.27241 | 0.0 | 4.13 Comm | 0.34259 | 0.34259 | 0.34259 | 0.0 | 5.20 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.25 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.03 Other | | 0.4486 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 192148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192148 -378.13343 -378.13343 -23.144583 3.5217106 -7.549406 -65.406052 -378.13343 0 192200 -378.13346 -378.13346 -2.1270526 -0.61695925 -3.1672644 -2.5969343 -378.13346 0 192300 -378.13346 -378.13346 -0.6287793 -0.12661497 -1.1520971 -0.60762583 -378.13346 0 192400 -378.13346 -378.13346 0.13868898 1.04434 0.66842426 -1.2966973 -378.13346 0 192500 -378.13346 -378.13346 -0.27564898 -0.67124882 -0.26273828 0.10704017 -378.13346 0 192600 -378.13346 -378.13346 -0.024707056 -0.072995156 0.031572259 -0.03269827 -378.13346 0 192700 -378.13346 -378.13346 2.4211609e-06 -6.6323644e-05 8.1199291e-05 -7.6121639e-06 -378.13346 0 192800 -378.13346 -378.13346 3.2438876e-07 2.3273032e-07 -9.0583424e-07 1.6462702e-06 -378.13346 0 192900 -378.13346 -378.13346 7.6353142e-08 -5.4327749e-07 -5.5305291e-07 1.3253898e-06 -378.13346 0 193000 -378.13346 -378.13346 -2.8688892e-09 -3.0584452e-08 3.3598605e-08 -1.1620821e-08 -378.13346 0 193055 -378.13346 -378.13346 3.9648255e-09 5.5248706e-09 2.5609477e-08 -1.9239871e-08 -378.13346 0 Loop time of 7.58731 on 1 procs for 907 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 = -378.133428244 -378.13346467 -378.13346467 Force two-norm initial, final = 0.0620584 3.04232e-11 Force max component initial, final = 0.0578758 2.26607e-11 Final line search alpha, max atom move = 1 2.26607e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5447 | 6.5447 | 6.5447 | 0.0 | 86.26 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 1.43 Comm | 0.25362 | 0.25362 | 0.25362 | 0.0 | 3.34 Output | 0.016665 | 0.016665 | 0.016665 | 0.0 | 0.22 Modify | 0.034549 | 0.034549 | 0.034549 | 0.0 | 0.46 Other | | 0.6294 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 193055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193055 -378.15723 -378.15723 -93.70155 101.42289 1.119874 -383.64741 -378.15723 0 193100 -378.15747 -378.15747 10.907606 60.278101 -16.444468 -11.110816 -378.15747 0 193200 -378.15752 -378.15752 -2.8072559 -2.6567459 -2.6752129 -3.089809 -378.15752 0 193300 -378.15752 -378.15752 -0.67179145 -0.51231763 -0.08497482 -1.4180819 -378.15752 0 193400 -378.15752 -378.15752 -0.033269169 -0.18176337 -0.11162156 0.19357742 -378.15752 0 193500 -378.15752 -378.15752 -0.020298992 -0.0094309778 -0.05466368 0.0031976811 -378.15752 0 193600 -378.15752 -378.15752 -0.054189526 -0.02368858 -0.042141576 -0.096738421 -378.15752 0 193700 -378.15752 -378.15752 0.0035306767 -0.00026424612 0.014016706 -0.0031604302 -378.15752 0 193726 -378.15752 -378.15752 0.0073733481 0.011312608 0.0034305092 0.0073769267 -378.15752 0 Loop time of 5.83455 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 = -378.157234466 -378.157521822 -378.157521822 Force two-norm initial, final = 0.359015 1.47625e-05 Force max component initial, final = 0.339471 1.00085e-05 Final line search alpha, max atom move = 1 1.00085e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8395 | 4.8395 | 4.8395 | 0.0 | 82.94 Neigh | 0.29869 | 0.29869 | 0.29869 | 0.0 | 5.12 Comm | 0.20335 | 0.20335 | 0.20335 | 0.0 | 3.49 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.03 Other | | 0.4913 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 193726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193726 -378.20525 -378.20525 -140.95645 127.56983 7.5708749 -558.01004 -378.20525 0 193800 -378.20605 -378.20605 13.564118 26.397531 10.404179 3.8906449 -378.20605 0 193900 -378.20607 -378.20607 -9.1388904 -10.146803 -11.677487 -5.5923812 -378.20607 0 194000 -378.20608 -378.20608 4.3443109 2.7494361 5.6192986 4.6641981 -378.20608 0 194100 -378.20608 -378.20608 0.0081236619 0.24107407 -0.37151003 0.15480695 -378.20608 0 194200 -378.20608 -378.20608 0.0041794067 0.0054840447 0.004018182 0.0030359934 -378.20608 0 194218 -378.20608 -378.20608 -1.804069e-05 0.00039647843 0.0037281489 -0.0041787494 -378.20608 0 Loop time of 4.35011 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.205251657 -378.206077941 -378.206077941 Force two-norm initial, final = 0.525156 6.85325e-06 Force max component initial, final = 0.493703 3.69725e-06 Final line search alpha, max atom move = 1 3.69725e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4014 | 3.4014 | 3.4014 | 0.0 | 78.19 Neigh | 0.37848 | 0.37848 | 0.37848 | 0.0 | 8.70 Comm | 0.17763 | 0.17763 | 0.17763 | 0.0 | 4.08 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.02 Other | | 0.3914 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194218 -378.27713 -378.27713 -163.25211 214.5334 20.325998 -724.61573 -378.27713 0 194300 -378.27888 -378.27888 -5.2836737 -4.9120226 -6.4483949 -4.4906036 -378.27888 0 194400 -378.27891 -378.27891 -0.033181096 -0.22844506 -0.041476214 0.17037798 -378.27891 0 194500 -378.27891 -378.27891 -0.24003013 -0.036880915 -0.78201765 0.098808189 -378.27891 0 194600 -378.27891 -378.27891 -0.87201195 -1.3946664 -0.60008485 -0.62128458 -378.27891 0 194700 -378.27891 -378.27891 -0.0064563584 -0.051433524 -0.04178524 0.073849689 -378.27891 0 194800 -378.27891 -378.27891 -0.00021196453 0.00090699051 -1.9347052e-05 -0.001523537 -378.27891 0 194900 -378.27891 -378.27891 -3.4574247e-05 -0.0006537879 0.00038067387 0.00016939129 -378.27891 0 194924 -378.27891 -378.27891 0.00010948797 8.6056861e-05 8.17179e-05 0.00016068914 -378.27891 0 Loop time of 6.24132 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 = -378.277126443 -378.278908597 -378.278908597 Force two-norm initial, final = 0.69817 2.07441e-07 Force max component initial, final = 0.641019 1.42154e-07 Final line search alpha, max atom move = 1 1.42154e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0966 | 5.0966 | 5.0966 | 0.0 | 81.66 Neigh | 0.37805 | 0.37805 | 0.37805 | 0.0 | 6.06 Comm | 0.31293 | 0.31293 | 0.31293 | 0.0 | 5.01 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.02 Other | | 0.452 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 194924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194924 -378.37319 -378.37319 -185.98266 336.8119 -0.82028953 -893.93958 -378.37319 0 195000 -378.37584 -378.37584 -36.40207 -33.159236 -52.360069 -23.686906 -378.37584 0 195100 -378.37593 -378.37593 1.5613935 -3.6791792 12.563772 -4.200412 -378.37593 0 195200 -378.37594 -378.37594 -0.22966183 -0.32361683 -0.012637604 -0.35273105 -378.37594 0 195300 -378.37594 -378.37594 -0.040375735 0.8808136 0.2603181 -1.2622589 -378.37594 0 195400 -378.37594 -378.37594 -0.11505565 0.10759222 -0.36332392 -0.089435254 -378.37594 0 195500 -378.37594 -378.37594 0.026682689 0.13745096 -0.078151825 0.020748938 -378.37594 0 195600 -378.37594 -378.37594 0.041152077 0.051422132 0.029208823 0.042825276 -378.37594 0 195700 -378.37594 -378.37594 0.0020026289 -0.0053937325 -0.0040371875 0.015438807 -378.37594 0 195721 -378.37594 -378.37594 -6.3930678e-05 1.8767541e-05 -0.00011026169 -0.00010029789 -378.37594 0 Loop time of 7.40821 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 = -378.373194483 -378.37594343 -378.37594343 Force two-norm initial, final = 0.883414 1.96954e-07 Force max component initial, final = 0.79063 9.74978e-08 Final line search alpha, max atom move = 1 9.74978e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9182 | 5.9182 | 5.9182 | 0.0 | 79.89 Neigh | 0.83714 | 0.83714 | 0.83714 | 0.0 | 11.30 Comm | 0.22178 | 0.22178 | 0.22178 | 0.0 | 2.99 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.02 Other | | 0.4291 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 194 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195721 -378.49251 -378.49251 -254.60427 324.45626 9.8131057 -1098.0822 -378.49251 0 195800 -378.49643 -378.49643 49.442796 56.299915 60.036628 31.991845 -378.49643 0 195900 -378.49651 -378.49651 -12.312266 -11.8795 37.495109 -62.552408 -378.49651 0 196000 -378.49651 -378.49651 0.39347901 1.0800323 1.2260467 -1.125642 -378.49651 0 196100 -378.49651 -378.49651 -0.14160267 0.14872343 -0.65539472 0.081863265 -378.49651 0 196200 -378.49651 -378.49651 -0.0092187108 -0.0030624408 -0.017878456 -0.0067152358 -378.49651 0 196300 -378.49651 -378.49651 -0.0019960726 -0.012123567 0.00047834826 0.0056570006 -378.49651 0 196400 -378.49651 -378.49651 -9.4595914e-05 -6.7219354e-05 -0.00062482912 0.00040826073 -378.49651 0 196500 -378.49651 -378.49651 -3.8297077e-09 -3.1575477e-09 -1.6159313e-09 -6.715644e-09 -378.49651 0 196600 -378.49651 -378.49651 3.9226802e-09 1.3065114e-08 6.0938817e-09 -7.3909554e-09 -378.49651 0 196700 -378.49651 -378.49651 -9.276585e-10 -6.6046034e-10 -3.5874823e-09 1.4649671e-09 -378.49651 0 196800 -378.49651 -378.49651 -1.7837587e-09 -1.1854728e-09 -6.5314228e-09 2.3656194e-09 -378.49651 0 196820 -378.49651 -378.49651 4.6573432e-10 2.0621073e-10 1.9325096e-09 -7.4151732e-10 -378.49651 0 Loop time of 9.5645 on 1 procs for 1099 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.492507534 -378.496513036 -378.496513036 Force two-norm initial, final = 1.05995 2.76555e-12 Force max component initial, final = 0.970917 1.70835e-12 Final line search alpha, max atom move = 1 1.70835e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5467 | 7.5467 | 7.5467 | 0.0 | 78.90 Neigh | 0.46417 | 0.46417 | 0.46417 | 0.0 | 4.85 Comm | 0.48982 | 0.48982 | 0.48982 | 0.0 | 5.12 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.055187 | 0.055187 | 0.055187 | 0.0 | 0.58 Other | | 1.008 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 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 : 196820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196820 -378.63109 -378.63109 -312.59717 320.98311 60.116094 -1318.8907 -378.63109 0 196900 -378.63625 -378.63625 -79.237595 -81.291565 -133.92321 -22.498005 -378.63625 0 197000 -378.63637 -378.63637 10.159019 21.77202 15.494174 -6.7891373 -378.63637 0 197100 -378.63637 -378.63637 1.5046194 2.8498643 0.36357902 1.3004149 -378.63637 0 197200 -378.63637 -378.63637 -1.153243 -0.82281429 -1.8940911 -0.74282353 -378.63637 0 197300 -378.63637 -378.63637 0.0032791668 -0.00067418823 0.0053469619 0.0051647266 -378.63637 0 197400 -378.63637 -378.63637 6.682326e-05 -0.00016609999 0.00015059394 0.00021597583 -378.63637 0 197500 -378.63637 -378.63637 1.6593986e-06 -6.5871258e-06 -6.6668062e-08 1.163199e-05 -378.63637 0 197600 -378.63637 -378.63637 -1.7259528e-07 -2.9528969e-07 2.3650978e-08 -2.4614711e-07 -378.63637 0 197700 -378.63637 -378.63637 -3.8535962e-09 -2.542375e-09 -5.3190315e-09 -3.6993821e-09 -378.63637 0 197756 -378.63637 -378.63637 2.8502656e-09 2.2863623e-09 2.7204555e-09 3.543979e-09 -378.63637 0 Loop time of 8.38815 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.631088352 -378.636367973 -378.636367973 Force two-norm initial, final = 1.25346 5.88873e-12 Force max component initial, final = 1.16583 3.133e-12 Final line search alpha, max atom move = 1 3.133e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7709 | 6.7709 | 6.7709 | 0.0 | 80.72 Neigh | 0.75354 | 0.75354 | 0.75354 | 0.0 | 8.98 Comm | 0.25545 | 0.25545 | 0.25545 | 0.0 | 3.05 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.02 Other | | 0.6058 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 153 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 : 197756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197756 -378.78427 -378.78427 -312.25606 447.64634 36.374098 -1420.7886 -378.78427 0 197800 -378.79008 -378.79008 81.560344 156.04144 -30.292133 118.93172 -378.79008 0 197900 -378.7906 -378.7906 -5.0769981 -4.9635012 -14.339924 4.0724307 -378.7906 0 198000 -378.79061 -378.79061 1.0964759 0.59174569 1.2641722 1.4335099 -378.79061 0 198100 -378.79061 -378.79061 -0.52367421 -0.023580745 0.078270517 -1.6257124 -378.79061 0 198200 -378.79061 -378.79061 -0.21075129 0.93831145 -0.50677951 -1.0637858 -378.79061 0 198300 -378.79061 -378.79061 0.055738962 0.064605978 0.030593686 0.072017221 -378.79061 0 198400 -378.79061 -378.79061 -0.026412131 -0.050626907 -0.015009796 -0.013599691 -378.79061 0 198500 -378.79061 -378.79061 -7.6938992e-05 0.00041075137 0.00012756301 -0.00076913136 -378.79061 0 198538 -378.79061 -378.79061 -1.2734527e-05 3.921248e-05 6.1821636e-05 -0.0001392377 -378.79061 0 Loop time of 7.06604 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.784274249 -378.790606344 -378.790606344 Force two-norm initial, final = 1.37344 1.88353e-07 Force max component initial, final = 1.25552 1.23059e-07 Final line search alpha, max atom move = 1 1.23059e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7145 | 5.7145 | 5.7145 | 0.0 | 80.87 Neigh | 0.5829 | 0.5829 | 0.5829 | 0.0 | 8.25 Comm | 0.25494 | 0.25494 | 0.25494 | 0.0 | 3.61 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.03 Other | | 0.5115 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 198538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198538 -378.94646 -378.94646 -324.26021 434.72823 69.428109 -1476.937 -378.94646 0 198600 -378.95315 -378.95315 -64.085353 -61.252618 -77.63775 -53.365691 -378.95315 0 198700 -378.9535 -378.9535 -6.1561084 -6.2881252 -7.1980897 -4.9821103 -378.9535 0 198800 -378.95351 -378.95351 -0.015696313 5.1298998 0.88228856 -6.0592773 -378.95351 0 198900 -378.95351 -378.95351 0.13089276 -0.0084807333 0.18426455 0.21689447 -378.95351 0 199000 -378.95351 -378.95351 -0.0094723154 -0.005362621 -0.0089068845 -0.014147441 -378.95351 0 199004 -378.95351 -378.95351 -0.020511449 -0.0078730429 -0.034226514 -0.019434791 -378.95351 0 Loop time of 4.75879 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.946459277 -378.953511672 -378.953511672 Force two-norm initial, final = 1.422 4.00095e-05 Force max component initial, final = 1.30473 3.02285e-05 Final line search alpha, max atom move = 1 3.02285e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3288 | 3.3288 | 3.3288 | 0.0 | 69.95 Neigh | 0.72585 | 0.72585 | 0.72585 | 0.0 | 15.25 Comm | 0.218 | 0.218 | 0.218 | 0.0 | 4.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.4848 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 191 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199004 -379.11063 -379.11063 -299.07646 391.68742 172.60196 -1461.5187 -379.11063 0 199100 -379.1176 -379.1176 -7.1745098 -16.626632 9.3713888 -14.268286 -379.1176 0 199200 -379.11776 -379.11776 0.25584058 -0.11382705 0.31175658 0.5695922 -379.11776 0 199300 -379.11776 -379.11776 -1.6460169 -2.4629809 0.0080764026 -2.4831463 -379.11776 0 199400 -379.11776 -379.11776 0.11645142 0.10462119 0.055750679 0.18898239 -379.11776 0 199500 -379.11776 -379.11776 0.79828805 0.84959908 0.65615482 0.88911026 -379.11776 0 199600 -379.11776 -379.11776 -0.18663628 -0.076520918 -0.28294379 -0.20044413 -379.11776 0 199700 -379.11776 -379.11776 0.0063558283 -0.052092578 -0.086243555 0.15740362 -379.11776 0 199752 -379.11776 -379.11776 -0.0037241917 -0.0031425159 -0.0057080571 -0.0023220022 -379.11776 0 Loop time of 7.04084 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.110631362 -379.117759227 -379.117759227 Force two-norm initial, final = 1.40639 2.47495e-05 Force max component initial, final = 1.29071 5.84828e-06 Final line search alpha, max atom move = 1 5.84828e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2422 | 5.2422 | 5.2422 | 0.0 | 74.45 Neigh | 0.82249 | 0.82249 | 0.82249 | 0.0 | 11.68 Comm | 0.33421 | 0.33421 | 0.33421 | 0.0 | 4.75 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.02 Other | | 0.64 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 190 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199752 -379.26823 -379.26823 -282.45363 308.8057 225.417 -1381.5836 -379.26823 0 199800 -379.27427 -379.27427 67.085247 35.863377 34.314663 131.0777 -379.27427 0 199900 -379.27474 -379.27474 47.662269 13.138244 12.630697 117.21787 -379.27474 0 200000 -379.2748 -379.2748 10.4811 14.307719 3.1581235 13.977458 -379.2748 0 200100 -379.27481 -379.27481 -1.2213126 -1.2351969 -5.393237 2.9644962 -379.27481 0 200200 -379.27481 -379.27481 0.020199259 -0.08226456 0.10624708 0.036615257 -379.27481 0 200294 -379.27481 -379.27481 -0.010513009 0.028226241 -0.054417353 -0.0053479156 -379.27481 0 Loop time of 6.45228 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.268233678 -379.27480983 -379.27480983 Force two-norm initial, final = 1.3255 5.45468e-05 Force max component initial, final = 1.21977 4.80304e-05 Final line search alpha, max atom move = 1 4.80304e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7205 | 3.7205 | 3.7205 | 0.0 | 57.66 Neigh | 1.8052 | 1.8052 | 1.8052 | 0.0 | 27.98 Comm | 0.3069 | 0.3069 | 0.3069 | 0.0 | 4.76 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.02 Other | | 0.6182 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 426 Dangerous builds = 400 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200294 -379.40997 -379.40997 -273.71661 172.98926 239.36875 -1233.5078 -379.40997 0 200300 -379.41324 -379.41324 -429.22457 -544.94716 -535.06467 -207.66187 -379.41324 0 200400 -379.4154 -379.4154 -3.7625418 -7.1026347 -8.5143206 4.32933 -379.4154 0 200500 -379.41544 -379.41544 -3.2508969 4.9821725 -15.518602 0.78373841 -379.41544 0 200600 -379.41544 -379.41544 -2.9307678 -1.2213082 -4.4738446 -3.0971505 -379.41544 0 200700 -379.41544 -379.41544 -0.077232196 -0.086804899 -0.028197806 -0.11669388 -379.41544 0 200800 -379.41544 -379.41544 -3.9787586e-05 2.0056822e-05 1.9411204e-05 -0.00015883078 -379.41544 0 200807 -379.41544 -379.41544 6.186459e-05 -2.0235579e-05 8.1435033e-05 0.00012439432 -379.41544 0 Loop time of 4.97334 on 1 procs for 513 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 = -379.409968078 -379.415442496 -379.415442496 Force two-norm initial, final = 1.17497 3.33144e-07 Force max component initial, final = 1.08876 1.09817e-07 Final line search alpha, max atom move = 1 1.09817e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7311 | 3.7311 | 3.7311 | 0.0 | 75.02 Neigh | 0.76185 | 0.76185 | 0.76185 | 0.0 | 15.32 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 3.80 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.02 Other | | 0.29 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 162 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200807 -379.52782 -379.52782 -229.2742 26.409597 296.78941 -1011.0216 -379.52782 0 200900 -379.53156 -379.53156 -27.722517 -32.714 -78.185957 27.732406 -379.53156 0 201000 -379.53166 -379.53166 6.1449848 7.0517817 9.3693616 2.0138111 -379.53166 0 201100 -379.53166 -379.53166 0.20173328 0.050251816 0.072039108 0.48290893 -379.53166 0 201200 -379.53166 -379.53166 -0.23161924 -0.18561125 -0.30345093 -0.20579554 -379.53166 0 201300 -379.53166 -379.53166 0.056536748 -0.029024123 0.056433678 0.14220069 -379.53166 0 201400 -379.53166 -379.53166 -0.0063148945 -0.0057511441 0.009835909 -0.023029448 -379.53166 0 201500 -379.53166 -379.53166 0.0024892446 0.0045545168 -0.0013032069 0.0042164238 -379.53166 0 201584 -379.53166 -379.53166 -8.5118234e-07 0.00012546435 -0.00010753329 -2.048461e-05 -379.53166 0 Loop time of 7.1958 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.527816061 -379.531661481 -379.531661481 Force two-norm initial, final = 0.976307 1.50705e-07 Force max component initial, final = 0.892135 1.10678e-07 Final line search alpha, max atom move = 1 1.10678e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7896 | 5.7896 | 5.7896 | 0.0 | 80.46 Neigh | 0.77 | 0.77 | 0.77 | 0.0 | 10.70 Comm | 0.21927 | 0.21927 | 0.21927 | 0.0 | 3.05 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.02 Other | | 0.4149 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 171 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201584 -379.61321 -379.61321 -146.58995 -119.32558 402.47201 -722.91628 -379.61321 0 201600 -379.61484 -379.61484 99.079357 79.441111 -16.435748 234.23271 -379.61484 0 201700 -379.61546 -379.61546 102.72487 79.69008 68.368091 160.11644 -379.61546 0 201800 -379.61553 -379.61553 -1.3992679 5.0724125 -11.424558 2.1543414 -379.61553 0 201900 -379.61553 -379.61553 -2.2825371 -2.3142895 -3.1197855 -1.4135363 -379.61553 0 202000 -379.61553 -379.61553 -0.21309406 -0.16561122 -0.13089065 -0.3427803 -379.61553 0 202100 -379.61553 -379.61553 -0.0057009051 -0.00452242 -0.014252038 0.0016717423 -379.61553 0 202139 -379.61553 -379.61553 3.9790649e-05 -0.00030703973 0.0004929375 -6.6525827e-05 -379.61553 0 Loop time of 5.96941 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.613209019 -379.615533358 -379.615533358 Force two-norm initial, final = 0.768622 5.61945e-07 Force max component initial, final = 0.637764 4.34717e-07 Final line search alpha, max atom move = 1 4.34717e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0238 | 4.0238 | 4.0238 | 0.0 | 67.41 Neigh | 1.2673 | 1.2673 | 1.2673 | 0.0 | 21.23 Comm | 0.24524 | 0.24524 | 0.24524 | 0.0 | 4.11 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.017469 | 0.017469 | 0.017469 | 0.0 | 0.29 Other | | 0.4153 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 294 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202139 -379.6627 -379.6627 -35.994123 -136.26557 429.72341 -401.44022 -379.6627 0 202200 -379.6635 -379.6635 17.81913 24.382485 23.967399 5.1075052 -379.6635 0 202300 -379.66359 -379.66359 -28.933226 -29.652201 -32.414061 -24.733416 -379.66359 0 202400 -379.6636 -379.6636 0.39742389 -7.9699388 4.4472227 4.7149878 -379.6636 0 202500 -379.66361 -379.66361 -2.4253791 -5.9026898 -0.74414938 -0.62929796 -379.66361 0 202600 -379.66361 -379.66361 0.0091548383 0.016311896 -0.022508601 0.033661219 -379.66361 0 202700 -379.66361 -379.66361 0.00014206925 -0.000479065 0.002155539 -0.0012502662 -379.66361 0 202726 -379.66361 -379.66361 0.0013403574 0.0012494264 0.0022582955 0.00051335021 -379.66361 0 Loop time of 5.76082 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 = -379.66269781 -379.663608268 -379.663608268 Force two-norm initial, final = 0.547709 2.3449e-06 Force max component initial, final = 0.379041 1.99147e-06 Final line search alpha, max atom move = 1 1.99147e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2502 | 4.2502 | 4.2502 | 0.0 | 73.78 Neigh | 0.77877 | 0.77877 | 0.77877 | 0.0 | 13.52 Comm | 0.22373 | 0.22373 | 0.22373 | 0.0 | 3.88 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.5066 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 195 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202726 -379.67729 -379.67729 46.336461 -332.40517 482.71323 -11.298683 -379.67729 0 202800 -379.67742 -379.67742 3.0537855 2.7680454 2.8510867 3.5422245 -379.67742 0 202900 -379.67743 -379.67743 0.71075474 -0.23304822 2.3004919 0.064820578 -379.67743 0 203000 -379.67743 -379.67743 -0.33348905 -0.91303602 -0.31552837 0.22809723 -379.67743 0 203100 -379.67743 -379.67743 -0.10563189 -0.43577989 -0.33500265 0.45388689 -379.67743 0 203200 -379.67743 -379.67743 -0.016424504 0.11577229 -0.22639389 0.061348085 -379.67743 0 203300 -379.67743 -379.67743 -0.0028583552 -0.0069457634 -0.0066502544 0.0050209524 -379.67743 0 203311 -379.67743 -379.67743 -0.00071097363 -0.0024441772 0.0004702648 -0.0001590085 -379.67743 0 Loop time of 5.00749 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 = -379.677286954 -379.677429476 -379.677429476 Force two-norm initial, final = 0.518416 2.43485e-06 Force max component initial, final = 0.425767 2.1563e-06 Final line search alpha, max atom move = 1 2.1563e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1196 | 4.1196 | 4.1196 | 0.0 | 82.27 Neigh | 0.19115 | 0.19115 | 0.19115 | 0.0 | 3.82 Comm | 0.24966 | 0.24966 | 0.24966 | 0.0 | 4.99 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.02 Other | | 0.4456 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203311 -379.66125 -379.66125 145.73549 -458.7658 500.96734 395.00492 -379.66125 0 203400 -379.66163 -379.66163 -6.269657 -4.45831 -3.1067824 -11.243879 -379.66163 0 203500 -379.66165 -379.66165 0.55504668 -0.3539842 -0.39266136 2.4117856 -379.66165 0 203600 -379.66165 -379.66165 0.022575606 0.20406132 0.12646146 -0.26279596 -379.66165 0 203700 -379.66165 -379.66165 0.03405305 0.022506064 0.079581133 7.1953199e-05 -379.66165 0 203799 -379.66165 -379.66165 -0.0184769 -0.036087565 0.013330714 -0.032673847 -379.66165 0 Loop time of 4.28124 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.661246272 -379.661650361 -379.661650361 Force two-norm initial, final = 0.695666 4.47633e-05 Force max component initial, final = 0.441867 3.1843e-05 Final line search alpha, max atom move = 1 3.1843e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6812 | 3.6812 | 3.6812 | 0.0 | 85.98 Neigh | 0.21419 | 0.21419 | 0.21419 | 0.0 | 5.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 2.69 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.03 Other | | 0.2693 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 203799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203799 -379.61396 -379.61396 13.663474 -152.26767 -160.72728 353.98537 -379.61396 0 203800 -379.614 -379.614 -12.342194 5.9517485 5.8282263 -48.806557 -379.614 0 203900 -379.61454 -379.61454 3.2150311 2.1725459 11.257822 -3.7852747 -379.61454 0 204000 -379.61454 -379.61454 -0.18593986 -0.51975362 0.21280297 -0.25086891 -379.61454 0 204100 -379.61454 -379.61454 -0.18219267 -0.010821055 -0.79225664 0.25649968 -379.61454 0 204200 -379.61454 -379.61454 -0.032137139 -0.08422337 -0.020469163 0.0082811152 -379.61454 0 204300 -379.61454 -379.61454 0.00083161884 0.0015573479 0.00126772 -0.00033021139 -379.61454 0 204314 -379.61454 -379.61454 -0.00036090237 0.0029643351 -0.002316009 -0.0017310333 -379.61454 0 Loop time of 4.52255 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 = -379.613958534 -379.614543273 -379.614543273 Force two-norm initial, final = 0.387337 3.66652e-06 Force max component initial, final = 0.312259 2.6151e-06 Final line search alpha, max atom move = 1 2.6151e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8664 | 3.8664 | 3.8664 | 0.0 | 85.49 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 5.42 Comm | 0.16249 | 0.16249 | 0.16249 | 0.0 | 3.59 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.03 Other | | 0.247 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 54 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 : 204314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204314 -379.5658 -379.5658 37.240591 -601.86403 455.88099 257.70481 -379.5658 0 204400 -379.56648 -379.56648 1.338358 -7.1406164 -11.244448 22.400139 -379.56648 0 204500 -379.56649 -379.56649 0.46124519 0.33647146 0.563022 0.4842421 -379.56649 0 204600 -379.56649 -379.56649 0.062285294 0.12717368 0.73720059 -0.67751839 -379.56649 0 204700 -379.56649 -379.56649 -0.13127875 0.012640934 -0.022975269 -0.38350192 -379.56649 0 204800 -379.56649 -379.56649 -0.011082247 -0.025277721 0.013133416 -0.021102437 -379.56649 0 204823 -379.56649 -379.56649 -0.012801678 -0.00047433458 -0.0088708682 -0.02905983 -379.56649 0 Loop time of 4.81482 on 1 procs for 509 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 = -379.565799644 -379.566492891 -379.566492891 Force two-norm initial, final = 0.715477 3.36076e-05 Force max component initial, final = 0.530953 2.56344e-05 Final line search alpha, max atom move = 1 2.56344e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7721 | 3.7721 | 3.7721 | 0.0 | 78.34 Neigh | 0.56553 | 0.56553 | 0.56553 | 0.0 | 11.75 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 2.79 Output | 0.016526 | 0.016526 | 0.016526 | 0.0 | 0.34 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.02 Other | | 0.3251 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 118 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 : 204823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204823 -379.50208 -379.50208 115.52502 -654.83671 430.33822 571.07356 -379.50208 0 204900 -379.50332 -379.50332 -3.4750922 -6.5203375 3.5879045 -7.4928434 -379.50332 0 205000 -379.50336 -379.50336 0.71965895 0.44742363 0.53938372 1.1721695 -379.50336 0 205100 -379.50336 -379.50336 -0.27059532 -0.37176127 -0.74602207 0.30599739 -379.50336 0 205169 -379.50336 -379.50336 -0.071613269 -0.055041848 -0.064716774 -0.095081185 -379.50336 0 Loop time of 3.29267 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502078657 -379.503363411 -379.503363411 Force two-norm initial, final = 0.872031 0.000115636 Force max component initial, final = 0.577703 8.38719e-05 Final line search alpha, max atom move = 1 8.38719e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6311 | 2.6311 | 2.6311 | 0.0 | 79.91 Neigh | 0.32025 | 0.32025 | 0.32025 | 0.0 | 9.73 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 4.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Other | | 0.2011 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 205169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205169 -379.43256 -379.43256 129.6063 -641.25228 408.87185 621.19935 -379.43256 0 205200 -379.43394 -379.43394 23.622584 9.0491179 -111.3929 173.21153 -379.43394 0 205300 -379.43421 -379.43421 -1.6286926 -3.0821909 -3.5577173 1.7538305 -379.43421 0 205400 -379.43424 -379.43424 -0.53297871 0.13080495 -0.93006622 -0.79967487 -379.43424 0 205500 -379.43424 -379.43424 1.0429617 0.66263977 -3.6674521 6.1336975 -379.43424 0 205600 -379.43424 -379.43424 -0.005090554 0.013447623 -0.027106436 -0.0016128485 -379.43424 0 205700 -379.43424 -379.43424 -0.0003341004 -0.00043072215 -0.00016167887 -0.00040990017 -379.43424 0 205767 -379.43424 -379.43424 1.350032e-05 -2.8821205e-06 2.2975097e-05 2.0407983e-05 -379.43424 0 Loop time of 5.55366 on 1 procs for 598 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 = -379.43255505 -379.434240152 -379.434240152 Force two-norm initial, final = 0.885786 2.94807e-08 Force max component initial, final = 0.56577 2.02696e-08 Final line search alpha, max atom move = 1 2.02696e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3772 | 4.3772 | 4.3772 | 0.0 | 78.82 Neigh | 0.49793 | 0.49793 | 0.49793 | 0.0 | 8.97 Comm | 0.19233 | 0.19233 | 0.19233 | 0.0 | 3.46 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.02 Other | | 0.4846 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 120 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 : 205767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205767 -379.36577 -379.36577 103.53185 -585.39489 304.77777 591.21266 -379.36577 0 205800 -379.36691 -379.36691 26.947071 68.262784 5.8456353 6.7327932 -379.36691 0 205900 -379.36704 -379.36704 2.3767565 2.5308629 4.6307282 -0.031321459 -379.36704 0 206000 -379.36704 -379.36704 0.52557515 0.67419882 -0.44315346 1.3456801 -379.36704 0 206100 -379.36704 -379.36704 0.42103819 -0.0059587646 -0.0022435362 1.2713169 -379.36704 0 206200 -379.36704 -379.36704 -0.069254359 -0.071183711 -0.085668383 -0.050910982 -379.36704 0 206300 -379.36704 -379.36704 -1.2048167e-05 0.00011862747 -0.00018292028 2.8148304e-05 -379.36704 0 206400 -379.36704 -379.36704 -2.4806685e-06 -2.6815713e-07 -1.8955781e-07 -6.9842904e-06 -379.36704 0 206500 -379.36704 -379.36704 8.7108114e-08 1.8033872e-07 -8.4170511e-08 1.6515614e-07 -379.36704 0 206562 -379.36704 -379.36704 7.8024883e-09 6.1850175e-09 8.1330802e-09 9.0893673e-09 -379.36704 0 Loop time of 6.93395 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.365766537 -379.367040733 -379.367040733 Force two-norm initial, final = 0.800889 1.60388e-11 Force max component initial, final = 0.521703 8.01975e-12 Final line search alpha, max atom move = 1 8.01975e-12 Iterations, force evaluations = 795 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7669 | 5.7669 | 5.7669 | 0.0 | 83.17 Neigh | 0.26809 | 0.26809 | 0.26809 | 0.0 | 3.87 Comm | 0.22759 | 0.22759 | 0.22759 | 0.0 | 3.28 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017607 | 0.0017607 | 0.0017607 | 0.0 | 0.03 Other | | 0.6693 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 206562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206562 -379.30777 -379.30777 134.60497 -364.9136 237.26793 531.46058 -379.30777 0 206600 -379.30869 -379.30869 -5.9200176 -11.361459 -7.4480154 1.0494213 -379.30869 0 206700 -379.30875 -379.30875 -0.19392652 -0.063543809 -0.60491919 0.086683444 -379.30875 0 206800 -379.30875 -379.30875 -0.2146839 -0.3294893 -0.077130037 -0.23743236 -379.30875 0 206900 -379.30875 -379.30875 0.32697996 0.33594445 0.39298326 0.25201218 -379.30875 0 206967 -379.30875 -379.30875 0.00025443541 0.00035969542 0.00018109442 0.0002225164 -379.30875 0 Loop time of 3.74693 on 1 procs for 405 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.307774446 -379.308749034 -379.308749034 Force two-norm initial, final = 0.625543 1.94679e-06 Force max component initial, final = 0.469017 4.07175e-07 Final line search alpha, max atom move = 1 4.07175e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0226 | 3.0226 | 3.0226 | 0.0 | 80.67 Neigh | 0.36256 | 0.36256 | 0.36256 | 0.0 | 9.68 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 3.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.02 Other | | 0.2472 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206967 -379.26332 -379.26332 38.084712 -372.33944 138.06782 348.52576 -379.26332 0 207000 -379.26379 -379.26379 32.62573 16.771371 28.190451 52.915367 -379.26379 0 207100 -379.26383 -379.26383 -2.3094902 -0.46295786 -6.659552 0.19403938 -379.26383 0 207200 -379.26383 -379.26383 -0.67764018 -1.4918242 0.3209986 -0.86209493 -379.26383 0 207300 -379.26383 -379.26383 -0.41104433 -0.88508292 0.19336073 -0.54141079 -379.26383 0 207400 -379.26383 -379.26383 -0.32021835 -0.71492 -0.45557562 0.20984057 -379.26383 0 207465 -379.26383 -379.26383 -0.0014765547 6.1341922e-05 0.00250756 -0.006998566 -379.26383 0 Loop time of 4.38897 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.263324888 -379.263830783 -379.263830783 Force two-norm initial, final = 0.479907 1.01308e-05 Force max component initial, final = 0.328628 6.17642e-06 Final line search alpha, max atom move = 1 6.17642e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4763 | 3.4763 | 3.4763 | 0.0 | 79.21 Neigh | 0.26038 | 0.26038 | 0.26038 | 0.0 | 5.93 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 3.41 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.5014 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 207465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207465 -379.23471 -379.23471 56.009335 -205.41102 116.11952 257.3195 -379.23471 0 207500 -379.23491 -379.23491 0.94859835 -7.5336575 5.9072572 4.4721954 -379.23491 0 207600 -379.23494 -379.23494 -0.33135959 1.1655131 -0.30950111 -1.8500908 -379.23494 0 207700 -379.23494 -379.23494 -0.031337545 0.11239242 -0.00031008533 -0.20609497 -379.23494 0 207800 -379.23494 -379.23494 0.057536307 -0.032909129 0.0010212562 0.20449679 -379.23494 0 207841 -379.23494 -379.23494 -0.00024692487 -0.0016729238 0.00042158046 0.00051056869 -379.23494 0 Loop time of 3.25552 on 1 procs for 376 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.234705782 -379.234936307 -379.234936307 Force two-norm initial, final = 0.316934 5.37938e-06 Force max component initial, final = 0.227119 1.80711e-06 Final line search alpha, max atom move = 1 1.80711e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5851 | 2.5851 | 2.5851 | 0.0 | 79.41 Neigh | 0.1616 | 0.1616 | 0.1616 | 0.0 | 4.96 Comm | 0.071516 | 0.071516 | 0.071516 | 0.0 | 2.20 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.4364 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 207841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207841 -379.22494 -379.22494 -146.58833 -188.71563 -29.98724 -221.06211 -379.22494 0 207900 -379.22504 -379.22504 6.662314 5.278942 -5.1230376 19.831038 -379.22504 0 208000 -379.22506 -379.22506 -10.73963 -9.3991547 -4.2988793 -18.520855 -379.22506 0 208100 -379.22506 -379.22506 -1.041645 1.9949736 -1.4522056 -3.667703 -379.22506 0 208200 -379.22506 -379.22506 -0.10652909 -0.0088844634 0.37829494 -0.68899776 -379.22506 0 208300 -379.22506 -379.22506 -0.03921204 0.002005083 -0.14389761 0.024256413 -379.22506 0 208400 -379.22506 -379.22506 -0.31972508 -0.31548008 -0.24354135 -0.40015381 -379.22506 0 208500 -379.22506 -379.22506 -0.1111438 -0.13130558 -0.11069905 -0.091426782 -379.22506 0 208600 -379.22506 -379.22506 -0.013340763 0.027875402 0.098712931 -0.16661062 -379.22506 0 208700 -379.22506 -379.22506 5.3221262e-05 0.00035065855 0.00013311069 -0.00032410546 -379.22506 0 208782 -379.22506 -379.22506 -3.5416704e-06 -6.3992409e-05 0.0001097055 -5.6338106e-05 -379.22506 0 Loop time of 8.03666 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.22493769 -379.225059952 -379.225059952 Force two-norm initial, final = 0.259528 1.23134e-07 Force max component initial, final = 0.195126 9.68211e-08 Final line search alpha, max atom move = 1 9.68211e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9282 | 6.9282 | 6.9282 | 0.0 | 86.21 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 2.09 Comm | 0.2339 | 0.2339 | 0.2339 | 0.0 | 2.91 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.03 Other | | 0.7042 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 208782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208782 -379.23469 -379.23469 -65.329529 -7.1527351 -39.722159 -149.11369 -379.23469 0 208800 -379.23473 -379.23473 8.6291552 7.6853683 9.659018 8.5430792 -379.23473 0 208900 -379.23474 -379.23474 -0.14753862 -0.084840933 0.11256063 -0.47033556 -379.23474 0 209000 -379.23474 -379.23474 -0.11399 -0.38995527 -0.15519108 0.20317635 -379.23474 0 209100 -379.23474 -379.23474 0.066226204 0.13294462 0.021821495 0.043912497 -379.23474 0 209170 -379.23474 -379.23474 -0.0010176522 0.016058647 -0.034747869 0.015636266 -379.23474 0 Loop time of 3.3852 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.234689953 -379.234741213 -379.234741213 Force two-norm initial, final = 0.13991 3.66774e-05 Force max component initial, final = 0.131605 3.06663e-05 Final line search alpha, max atom move = 1 3.06663e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9117 | 2.9117 | 2.9117 | 0.0 | 86.01 Neigh | 0.10719 | 0.10719 | 0.10719 | 0.0 | 3.17 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 4.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.01714 | 0.01714 | 0.01714 | 0.0 | 0.51 Other | | 0.1951 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209170 -379.26288 -379.26288 -123.85049 207.69545 -126.77631 -452.47061 -379.26288 0 209200 -379.26318 -379.26318 8.1444303 21.249251 36.142439 -32.958399 -379.26318 0 209300 -379.26328 -379.26328 -4.5926091 -5.0196506 -5.5851157 -3.173061 -379.26328 0 209400 -379.26328 -379.26328 3.0148009 2.6781297 4.3436376 2.0226352 -379.26328 0 209500 -379.26328 -379.26328 -0.4513454 0.0019207997 -0.31590193 -1.0400551 -379.26328 0 209600 -379.26328 -379.26328 0.0031433423 -0.0010433785 0.0064638085 0.0040095971 -379.26328 0 209700 -379.26328 -379.26328 4.1143704e-05 -0.00017220767 0.00012564482 0.00016999397 -379.26328 0 209800 -379.26328 -379.26328 9.1102807e-05 0.00014463671 3.8422833e-05 9.0248879e-05 -379.26328 0 209805 -379.26328 -379.26328 -5.6304773e-06 1.240019e-05 -1.2030875e-05 -1.7260747e-05 -379.26328 0 Loop time of 5.65433 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.262878506 -379.263284666 -379.263284666 Force two-norm initial, final = 0.460442 2.87913e-08 Force max component initial, final = 0.399321 1.5234e-08 Final line search alpha, max atom move = 1 1.5234e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5854 | 4.5854 | 4.5854 | 0.0 | 81.10 Neigh | 0.2884 | 0.2884 | 0.2884 | 0.0 | 5.10 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 2.73 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.38 Other | | 0.6041 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 209805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209805 -379.3071 -379.3071 -80.668618 352.01613 -187.65713 -406.36485 -379.3071 0 209900 -379.30767 -379.30767 2.6710825 1.4648534 1.9150442 4.63335 -379.30767 0 210000 -379.30768 -379.30768 -1.9465483 -1.5857715 -2.5440115 -1.7098618 -379.30768 0 210100 -379.30768 -379.30768 -0.12991838 0.26638859 -0.1091955 -0.54694825 -379.30768 0 210200 -379.30768 -379.30768 -0.60777454 -0.70718128 -0.67993777 -0.43620459 -379.30768 0 210269 -379.30768 -379.30768 0.0078292236 0.04842333 0.0070352176 -0.031970877 -379.30768 0 Loop time of 4.32226 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.307102979 -379.30767805 -379.30767805 Force two-norm initial, final = 0.51565 6.59747e-05 Force max component initial, final = 0.358595 4.27209e-05 Final line search alpha, max atom move = 1 4.27209e-05 Iterations, force evaluations = 464 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.341 | 3.341 | 3.341 | 0.0 | 77.30 Neigh | 0.44777 | 0.44777 | 0.44777 | 0.0 | 10.36 Comm | 0.15015 | 0.15015 | 0.15015 | 0.0 | 3.47 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.02 Other | | 0.3821 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210269 -379.36481 -379.36481 -129.00123 369.95904 -229.26608 -527.69664 -379.36481 0 210300 -379.36567 -379.36567 -19.36446 -21.419071 -1.4305615 -35.243747 -379.36567 0 210400 -379.36579 -379.36579 -1.1164332 -1.3741928 -0.94639984 -1.028707 -379.36579 0 210500 -379.36579 -379.36579 -0.51949101 -0.21606737 0.0036147412 -1.3460204 -379.36579 0 210600 -379.36579 -379.36579 0.49122909 0.25631015 0.8070719 0.41030521 -379.36579 0 210700 -379.36579 -379.36579 0.39880272 0.51979206 0.16479087 0.51182523 -379.36579 0 210792 -379.36579 -379.36579 0.029276046 0.051131255 0.023705868 0.012991014 -379.36579 0 Loop time of 4.73528 on 1 procs for 523 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 = -379.364813262 -379.365786752 -379.365786752 Force two-norm initial, final = 0.622315 5.467e-05 Force max component initial, final = 0.46563 4.51043e-05 Final line search alpha, max atom move = 1 4.51043e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.714 | 3.714 | 3.714 | 0.0 | 78.43 Neigh | 0.35839 | 0.35839 | 0.35839 | 0.0 | 7.57 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 2.79 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.02 Other | | 0.5294 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 210792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210792 -379.43209 -379.43209 -146.09116 515.34545 -311.11821 -642.50073 -379.43209 0 210800 -379.43291 -379.43291 67.989167 55.367585 80.242164 68.357752 -379.43291 0 210900 -379.43347 -379.43347 -16.408412 -22.182068 -9.6409972 -17.402172 -379.43347 0 211000 -379.43348 -379.43348 0.65379273 1.3266095 -0.27187131 0.90664002 -379.43348 0 211100 -379.43348 -379.43348 0.85169905 1.6524014 0.38100071 0.52169499 -379.43348 0 211200 -379.43348 -379.43348 0.19081964 0.42820648 0.16787641 -0.023623983 -379.43348 0 211300 -379.43348 -379.43348 -0.23961704 -0.37943344 -0.2590308 -0.080386862 -379.43348 0 211400 -379.43348 -379.43348 -0.00090659801 -0.0023728659 0.0016750834 -0.0020220116 -379.43348 0 211500 -379.43348 -379.43348 -2.5086586e-06 -2.462508e-08 -3.2945166e-05 2.5443816e-05 -379.43348 0 211600 -379.43348 -379.43348 9.6124924e-09 -1.1992976e-09 -1.5455956e-09 3.1582371e-08 -379.43348 0 Loop time of 7.14173 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 = -379.432086516 -379.433483316 -379.433483316 Force two-norm initial, final = 0.796066 2.99066e-11 Force max component initial, final = 0.56687 2.78677e-11 Final line search alpha, max atom move = 1 2.78677e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9878 | 5.9878 | 5.9878 | 0.0 | 83.84 Neigh | 0.29497 | 0.29497 | 0.29497 | 0.0 | 4.13 Comm | 0.27792 | 0.27792 | 0.27792 | 0.0 | 3.89 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018303 | 0.0018303 | 0.0018303 | 0.0 | 0.03 Other | | 0.5788 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211600 -379.50242 -379.50242 -174.02038 542.21883 -394.43561 -669.84436 -379.50242 0 211700 -379.50397 -379.50397 7.5890339 1.9627812 10.835363 9.9689574 -379.50397 0 211800 -379.50398 -379.50398 -1.5499136 -0.78526267 -1.477834 -2.3866442 -379.50398 0 211900 -379.50398 -379.50398 -1.7725795 -3.5365285 -0.40627919 -1.3749307 -379.50398 0 212000 -379.50398 -379.50398 -0.14215092 -1.5978724 -0.44775413 1.6191738 -379.50398 0 212100 -379.50398 -379.50398 0.39096982 1.1112081 0.24031326 -0.17861186 -379.50398 0 212200 -379.50398 -379.50398 0.06625305 0.031276666 0.069367444 0.098115041 -379.50398 0 212300 -379.50398 -379.50398 0.0094282513 0.012948126 0.031758777 -0.01642215 -379.50398 0 212400 -379.50398 -379.50398 -0.0014175785 -0.0077520772 -0.0059437579 0.0094430996 -379.50398 0 212500 -379.50398 -379.50398 2.3108779e-05 -5.2264866e-05 8.8618013e-05 3.2973191e-05 -379.50398 0 212521 -379.50398 -379.50398 -1.5155173e-05 -2.3741409e-05 -3.3623841e-05 1.1899731e-05 -379.50398 0 Loop time of 8.08449 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502422128 -379.503978452 -379.503978452 Force two-norm initial, final = 0.855788 3.80599e-08 Force max component initial, final = 0.590923 2.9664e-08 Final line search alpha, max atom move = 1 2.9664e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6588 | 6.6588 | 6.6588 | 0.0 | 82.36 Neigh | 0.37915 | 0.37915 | 0.37915 | 0.0 | 4.69 Comm | 0.23999 | 0.23999 | 0.23999 | 0.0 | 2.97 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.018385 | 0.018385 | 0.018385 | 0.0 | 0.23 Other | | 0.7878 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 212521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212521 -379.56785 -379.56785 -68.612623 701.35051 -396.01137 -511.17701 -379.56785 0 212600 -379.56899 -379.56899 -6.7878785 -25.590092 -24.454194 29.68065 -379.56899 0 212700 -379.56903 -379.56903 -0.94360852 -10.040796 -10.301848 17.511818 -379.56903 0 212800 -379.56904 -379.56904 -1.2415933 -1.6298816 -2.6107561 0.51585792 -379.56904 0 212900 -379.56904 -379.56904 0.0085408752 -0.021776317 -0.0099241818 0.057323124 -379.56904 0 212970 -379.56904 -379.56904 -2.3434806e-06 9.477624e-05 -1.4454391e-05 -8.7352291e-05 -379.56904 0 Loop time of 4.77246 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 = -379.567848261 -379.569037232 -379.569037232 Force two-norm initial, final = 0.856856 1.45927e-07 Force max component initial, final = 0.61863 8.35615e-08 Final line search alpha, max atom move = 1 8.35615e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2779 | 3.2779 | 3.2779 | 0.0 | 68.68 Neigh | 0.93363 | 0.93363 | 0.93363 | 0.0 | 19.56 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 3.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.02 Other | | 0.381 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 210 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 : 212970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212970 -379.61898 -379.61898 -89.790468 572.49166 -439.90716 -401.95591 -379.61898 0 213000 -379.61971 -379.61971 33.355713 27.307903 16.186111 56.573124 -379.61971 0 213100 -379.61977 -379.61977 -0.33944856 -8.7314195 10.777524 -3.0644501 -379.61977 0 213200 -379.61977 -379.61977 0.1408456 0.41926366 0.52171921 -0.51844606 -379.61977 0 213300 -379.61977 -379.61977 -0.69924798 -0.075350655 -0.43212128 -1.590272 -379.61977 0 213400 -379.61977 -379.61977 -0.19473884 -0.55738961 -0.21037481 0.18354791 -379.61977 0 213500 -379.61977 -379.61977 -0.0011238757 -0.0047838781 0.005398507 -0.0039862561 -379.61977 0 213600 -379.61977 -379.61977 -4.1106895e-05 -6.3929686e-05 -6.6980111e-05 7.5891106e-06 -379.61977 0 213607 -379.61977 -379.61977 7.0274256e-06 -4.0578158e-05 -2.5314781e-05 8.6975216e-05 -379.61977 0 Loop time of 5.96008 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 = -379.61898104 -379.619772688 -379.619772688 Force two-norm initial, final = 0.740441 1.62381e-07 Force max component initial, final = 0.504939 7.67183e-08 Final line search alpha, max atom move = 1 7.67183e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7836 | 4.7836 | 4.7836 | 0.0 | 80.26 Neigh | 0.55017 | 0.55017 | 0.55017 | 0.0 | 9.23 Comm | 0.19534 | 0.19534 | 0.19534 | 0.0 | 3.28 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.36 Other | | 0.4089 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 134 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 : 213607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213607 -379.64821 -379.64821 -99.262989 495.01374 -488.96536 -303.83735 -379.64821 0 213700 -379.64861 -379.64861 8.706815 14.832983 14.086254 -2.7987926 -379.64861 0 213800 -379.64862 -379.64862 -0.16091489 0.28389121 -0.68039301 -0.086242871 -379.64862 0 213900 -379.64862 -379.64862 -0.041229227 0.38669782 0.24161442 -0.75199992 -379.64862 0 214000 -379.64862 -379.64862 -0.028864299 -0.033675253 -0.078900976 0.025983331 -379.64862 0 214100 -379.64862 -379.64862 0.00089399305 0.00088380966 0.00058865822 0.0012095113 -379.64862 0 214200 -379.64862 -379.64862 7.5820327e-06 -1.3024926e-06 2.6035627e-05 -1.9870366e-06 -379.64862 0 214300 -379.64862 -379.64862 4.2723485e-09 1.3811969e-08 -1.412606e-08 1.3131137e-08 -379.64862 0 214400 -379.64862 -379.64862 -1.3824024e-08 -2.8747718e-08 -1.3674911e-08 9.5055734e-10 -379.64862 0 214455 -379.64862 -379.64862 2.7696351e-09 4.7893421e-09 1.4514431e-09 2.0681199e-09 -379.64862 0 Loop time of 7.77919 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.648205052 -379.648616176 -379.648616176 Force two-norm initial, final = 0.67416 5.22547e-12 Force max component initial, final = 0.436572 4.2223e-12 Final line search alpha, max atom move = 1 4.2223e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1451 | 6.1451 | 6.1451 | 0.0 | 78.99 Neigh | 0.6272 | 0.6272 | 0.6272 | 0.0 | 8.06 Comm | 0.25254 | 0.25254 | 0.25254 | 0.0 | 3.25 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.02 Other | | 0.7521 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 138 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214455 -379.64615 -379.64615 4.5981163 477.28378 -442.37931 -21.110119 -379.64615 0 214500 -379.6463 -379.6463 10.941211 9.6716281 9.0864657 14.06554 -379.6463 0 214600 -379.6463 -379.6463 -0.84206658 -0.96039488 -1.666696 0.10089112 -379.6463 0 214700 -379.6463 -379.6463 -0.19662056 0.1322165 -0.3261066 -0.39597157 -379.6463 0 214800 -379.6463 -379.6463 0.10342517 0.19340253 0.12950929 -0.012636303 -379.6463 0 214897 -379.6463 -379.6463 -0.00040771557 0.00057803728 0.00021366685 -0.0020148508 -379.6463 0 Loop time of 3.76886 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 = -379.646146531 -379.646303205 -379.646303205 Force two-norm initial, final = 0.574996 1.89801e-06 Force max component initial, final = 0.420903 1.77687e-06 Final line search alpha, max atom move = 1 1.77687e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2284 | 3.2284 | 3.2284 | 0.0 | 85.66 Neigh | 0.080429 | 0.080429 | 0.080429 | 0.0 | 2.13 Comm | 0.073934 | 0.073934 | 0.073934 | 0.0 | 1.96 Output | 0.016473 | 0.016473 | 0.016473 | 0.0 | 0.44 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.02 Other | | 0.3687 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 214897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214897 -379.60741 -379.60741 94.222869 320.45194 -425.75188 387.96854 -379.60741 0 214900 -379.60754 -379.60754 5.4836148 -234.19206 96.341071 154.30183 -379.60754 0 215000 -379.60798 -379.60798 -1.9775766 -1.5937879 -2.7979944 -1.5409475 -379.60798 0 215100 -379.60798 -379.60798 0.40216402 2.0538014 -0.21707253 -0.63023686 -379.60798 0 215200 -379.60798 -379.60798 0.085150304 0.22909704 0.37678262 -0.35042874 -379.60798 0 215300 -379.60798 -379.60798 -0.001533589 0.0043867973 0.032969412 -0.041956977 -379.60798 0 215400 -379.60798 -379.60798 0.02024742 -0.0013548817 0.066206209 -0.0041090682 -379.60798 0 215500 -379.60798 -379.60798 0.00013495266 0.00043825298 -0.00098908327 0.00095568825 -379.60798 0 215600 -379.60798 -379.60798 0.00016314292 7.9509814e-05 0.00025974291 0.00015017602 -379.60798 0 215700 -379.60798 -379.60798 -1.6249125e-08 -5.38778e-09 -1.6694744e-08 -2.666485e-08 -379.60798 0 215776 -379.60798 -379.60798 -6.0196527e-09 -5.7201505e-09 -7.2015613e-09 -5.1372462e-09 -379.60798 0 Loop time of 7.61482 on 1 procs for 879 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 = -379.607410628 -379.607984851 -379.607984851 Force two-norm initial, final = 0.590933 1.35838e-11 Force max component initial, final = 0.37546 6.35279e-12 Final line search alpha, max atom move = 1 6.35279e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3362 | 6.3362 | 6.3362 | 0.0 | 83.21 Neigh | 0.22488 | 0.22488 | 0.22488 | 0.0 | 2.95 Comm | 0.31237 | 0.31237 | 0.31237 | 0.0 | 4.10 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.03 Other | | 0.7389 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 215776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215776 -379.53159 -379.53159 185.42339 161.78092 -334.56439 729.05363 -379.53159 0 215800 -379.53313 -379.53313 28.72135 25.074414 -90.015071 151.10471 -379.53313 0 215900 -379.53333 -379.53333 -3.6090168 -5.3355076 -1.7912034 -3.7003392 -379.53333 0 216000 -379.53333 -379.53333 -0.32794605 0.62061374 0.99086217 -2.5953141 -379.53333 0 216100 -379.53333 -379.53333 -0.13605994 0.78225132 -1.2757122 0.085281018 -379.53333 0 216200 -379.53333 -379.53333 -0.16387446 0.80988793 -0.88775371 -0.4137576 -379.53333 0 216300 -379.53333 -379.53333 0.023413796 -0.14069909 0.12152519 0.089415293 -379.53333 0 216400 -379.53333 -379.53333 0.038773523 -0.019362906 0.055471392 0.080212083 -379.53333 0 216500 -379.53333 -379.53333 0.017689799 0.0078043658 -0.0007778848 0.046042916 -379.53333 0 216600 -379.53333 -379.53333 -6.7995475e-08 4.1809943e-05 -1.5987829e-05 -2.60261e-05 -379.53333 0 216700 -379.53333 -379.53333 -8.700029e-09 -9.7146358e-08 2.3738099e-08 4.7308171e-08 -379.53333 0 216735 -379.53333 -379.53333 8.1146215e-09 -2.920003e-09 8.7093694e-09 1.8554498e-08 -379.53333 0 Loop time of 8.56058 on 1 procs for 959 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531588093 -379.533333539 -379.533333539 Force two-norm initial, final = 0.749855 2.24094e-11 Force max component initial, final = 0.64298 1.6362e-11 Final line search alpha, max atom move = 1 1.6362e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1248 | 7.1248 | 7.1248 | 0.0 | 83.23 Neigh | 0.48576 | 0.48576 | 0.48576 | 0.0 | 5.67 Comm | 0.20679 | 0.20679 | 0.20679 | 0.0 | 2.42 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.22 Other | | 0.7243 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216735 -379.42216 -379.42216 225.30886 -34.605998 -284.563 995.09557 -379.42216 0 216800 -379.42532 -379.42532 41.898552 62.853157 38.877992 23.964508 -379.42532 0 216900 -379.42549 -379.42549 -9.8515591 12.282088 -25.656075 -16.180691 -379.42549 0 217000 -379.42549 -379.42549 1.4480635 0.13345706 2.3217613 1.8889721 -379.42549 0 217100 -379.42549 -379.42549 0.34281295 1.1522362 -3.1572836 3.0334863 -379.42549 0 217200 -379.42549 -379.42549 -0.092719049 -0.048105853 -0.14666777 -0.083383525 -379.42549 0 217201 -379.42549 -379.42549 0.012061077 0.053211609 -0.016044668 -0.00098371005 -379.42549 0 Loop time of 4.81788 on 1 procs for 466 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 = -379.422155172 -379.425491606 -379.425491606 Force two-norm initial, final = 0.958717 5.04867e-05 Force max component initial, final = 0.877738 4.69476e-05 Final line search alpha, max atom move = 1 4.69476e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4366 | 3.4366 | 3.4366 | 0.0 | 71.33 Neigh | 0.78501 | 0.78501 | 0.78501 | 0.0 | 16.29 Comm | 0.14138 | 0.14138 | 0.14138 | 0.0 | 2.93 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.02 Other | | 0.4536 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217201 -379.285 -379.285 258.05617 -211.33086 -270.30139 1255.8007 -379.285 0 217300 -379.29005 -379.29005 22.363558 2.7718946 28.099674 36.219106 -379.29005 0 217400 -379.29011 -379.29011 -3.6149648 -3.9434652 -3.0075766 -3.8938525 -379.29011 0 217500 -379.29011 -379.29011 0.15878138 0.57159251 -1.1245235 1.0292751 -379.29011 0 217600 -379.29011 -379.29011 0.53393184 0.30425778 1.4046419 -0.10710413 -379.29011 0 217700 -379.29011 -379.29011 0.010583892 0.018833053 0.00012422524 0.012794398 -379.29011 0 217800 -379.29011 -379.29011 0.0015027722 0.0015192697 0.0027671825 0.00022186437 -379.29011 0 217818 -379.29011 -379.29011 0.00070415814 -0.0021099291 0.0014058109 0.0028165926 -379.29011 0 Loop time of 5.91635 on 1 procs for 617 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 = -379.2850035 -379.290112671 -379.290112671 Force two-norm initial, final = 1.20452 3.35977e-06 Force max component initial, final = 1.10789 2.48431e-06 Final line search alpha, max atom move = 1 2.48431e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4968 | 4.4968 | 4.4968 | 0.0 | 76.01 Neigh | 0.72472 | 0.72472 | 0.72472 | 0.0 | 12.25 Comm | 0.21219 | 0.21219 | 0.21219 | 0.0 | 3.59 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.02 Other | | 0.4809 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 152 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 : 217818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217818 -379.13002 -379.13002 368.76587 -319.8143 -210.01195 1636.1239 -379.13002 0 217900 -379.13707 -379.13707 36.1302 7.3553044 11.811553 89.223742 -379.13707 0 218000 -379.13725 -379.13725 21.554066 7.7683519 6.6027804 50.291067 -379.13725 0 218100 -379.13727 -379.13727 -1.733463 -1.7638965 -4.4265529 0.99006027 -379.13727 0 218200 -379.13728 -379.13728 -0.10105212 0.10476138 0.24091558 -0.64883332 -379.13728 0 218300 -379.13728 -379.13728 -0.0045729758 -0.00092541231 -0.032590252 0.019796736 -379.13728 0 218400 -379.13728 -379.13728 -0.00088586375 0.0044766957 -0.0014134594 -0.0057208276 -379.13728 0 218500 -379.13728 -379.13728 -0.00015811628 -0.00021216599 -0.00012269056 -0.0001394923 -379.13728 0 218525 -379.13728 -379.13728 -0.00069108886 -0.00074630696 -0.00060790522 -0.00071905441 -379.13728 0 Loop time of 7.66966 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.130023462 -379.137276526 -379.137276526 Force two-norm initial, final = 1.54102 1.06526e-06 Force max component initial, final = 1.44373 6.5889e-07 Final line search alpha, max atom move = 1 6.5889e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2762 | 5.2762 | 5.2762 | 0.0 | 68.79 Neigh | 1.5162 | 1.5162 | 1.5162 | 0.0 | 19.77 Comm | 0.28504 | 0.28504 | 0.28504 | 0.0 | 3.72 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.034224 | 0.034224 | 0.034224 | 0.0 | 0.45 Other | | 0.5577 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 354 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218525 -378.96955 -378.96955 385.75371 -344.23178 -156.29669 1657.7896 -378.96955 0 218600 -378.97748 -378.97748 41.570757 51.542643 27.543427 45.6262 -378.97748 0 218700 -378.97772 -378.97772 30.245045 33.428438 11.291713 46.014986 -378.97772 0 218800 -378.97772 -378.97772 -0.62214062 -3.3462262 1.6066737 -0.12686934 -378.97772 0 218900 -378.97773 -378.97773 -4.3653685 -3.4085161 -2.6188203 -7.0687692 -378.97773 0 219000 -378.97773 -378.97773 -0.0037870405 0.22032267 -0.10240118 -0.1292826 -378.97773 0 219100 -378.97773 -378.97773 -0.070184487 0.0087275585 -0.10084747 -0.11843354 -378.97773 0 219200 -378.97773 -378.97773 4.7927957e-05 0.0025262254 -3.4086282e-05 -0.0023483552 -378.97773 0 219245 -378.97773 -378.97773 3.9149595e-06 -4.2740776e-05 -8.0703939e-05 0.00013518959 -378.97773 0 Loop time of 6.78122 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.969551529 -378.977725837 -378.977725837 Force two-norm initial, final = 1.56408 6.10148e-07 Force max component initial, final = 1.46329 1.25877e-07 Final line search alpha, max atom move = 1 1.25877e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3362 | 5.3362 | 5.3362 | 0.0 | 78.69 Neigh | 0.67931 | 0.67931 | 0.67931 | 0.0 | 10.02 Comm | 0.23459 | 0.23459 | 0.23459 | 0.0 | 3.46 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.02 Other | | 0.5291 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 219245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219245 -378.81311 -378.81311 405.49552 -376.11087 -58.373749 1650.9712 -378.81311 0 219300 -378.82038 -378.82038 -41.720266 -53.181319 -25.428501 -46.550977 -378.82038 0 219400 -378.82069 -378.82069 -7.3298481 7.2693362 2.7014754 -31.960356 -378.82069 0 219500 -378.8207 -378.8207 -0.044792439 0.075598976 0.36232694 -0.57230324 -378.8207 0 219600 -378.8207 -378.8207 0.060582054 -1.2585718 1.8155426 -0.37522466 -378.8207 0 219700 -378.8207 -378.8207 0.0012956675 -0.038007583 0.023172368 0.018722217 -378.8207 0 219800 -378.8207 -378.8207 -0.00023534921 4.3221993e-05 3.2375538e-05 -0.00078164515 -378.8207 0 219900 -378.8207 -378.8207 3.5130868e-07 -6.1976117e-06 4.3671515e-06 2.8843862e-06 -378.8207 0 220000 -378.8207 -378.8207 6.455505e-07 3.1063676e-06 -1.5345181e-06 3.6480203e-07 -378.8207 0 220042 -378.8207 -378.8207 -7.9215562e-09 -1.6947743e-08 -9.697185e-09 2.8802596e-09 -378.8207 0 Loop time of 7.27329 on 1 procs for 797 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 = -378.813107347 -378.82069936 -378.82069936 Force two-norm initial, final = 1.55982 2.10636e-11 Force max component initial, final = 1.4578 1.49733e-11 Final line search alpha, max atom move = 1 1.49733e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7825 | 5.7825 | 5.7825 | 0.0 | 79.50 Neigh | 0.57307 | 0.57307 | 0.57307 | 0.0 | 7.88 Comm | 0.31826 | 0.31826 | 0.31826 | 0.0 | 4.38 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.02 Other | | 0.5974 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 220042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220042 -378.66553 -378.66553 342.94254 -473.88141 -26.351487 1529.0605 -378.66553 0 220100 -378.67189 -378.67189 -6.0367336 23.968035 36.751304 -78.82954 -378.67189 0 220200 -378.67211 -378.67211 1.4383533 -1.1984251 -0.088636679 5.6021216 -378.67211 0 220300 -378.67211 -378.67211 1.6980825 2.1889059 2.049628 0.85571345 -378.67211 0 220400 -378.67211 -378.67211 1.6320776 3.6014612 -0.88827825 2.18305 -378.67211 0 220500 -378.67211 -378.67211 0.065443102 0.18594373 -0.010942328 0.021327903 -378.67211 0 220600 -378.67211 -378.67211 0.0070883118 0.00402482 0.018072148 -0.000832033 -378.67211 0 220700 -378.67211 -378.67211 0.00051037477 0.00017114124 0.00090372643 0.00045625665 -378.67211 0 220759 -378.67211 -378.67211 -1.3954105e-05 -1.2778449e-05 -1.5226181e-05 -1.3857685e-05 -378.67211 0 Loop time of 6.61308 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.665531973 -378.672113944 -378.672113944 Force two-norm initial, final = 1.47393 5.62347e-08 Force max component initial, final = 1.35063 1.34525e-08 Final line search alpha, max atom move = 1 1.34525e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1859 | 5.1859 | 5.1859 | 0.0 | 78.42 Neigh | 0.49393 | 0.49393 | 0.49393 | 0.0 | 7.47 Comm | 0.30994 | 0.30994 | 0.30994 | 0.0 | 4.69 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.02 Other | | 0.6214 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 136 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 : 220759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220759 -378.53189 -378.53189 340.75147 -362.78509 10.236808 1374.8027 -378.53189 0 220800 -378.53688 -378.53688 -32.011074 11.98531 -88.109944 -19.908589 -378.53688 0 220900 -378.53725 -378.53725 -11.092896 -12.501761 -10.156005 -10.620923 -378.53725 0 221000 -378.53726 -378.53726 0.99650221 1.6307334 1.9132908 -0.55451756 -378.53726 0 221100 -378.53726 -378.53726 1.0717544 1.4571697 -0.15782024 1.9159137 -378.53726 0 221200 -378.53726 -378.53726 -0.0086057073 0.0031765487 -0.032813812 0.0038201411 -378.53726 0 221300 -378.53726 -378.53726 0.045445189 0.10301744 0.039337062 -0.0060189298 -378.53726 0 221311 -378.53726 -378.53726 -0.0015195581 -0.006100188 -0.019572544 0.021114058 -378.53726 0 Loop time of 5.20586 on 1 procs for 552 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 = -378.531889192 -378.537264507 -378.537264507 Force two-norm initial, final = 1.31258 3.48106e-05 Force max component initial, final = 1.21476 1.86549e-05 Final line search alpha, max atom move = 1 1.86549e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0456 | 4.0456 | 4.0456 | 0.0 | 77.71 Neigh | 0.53951 | 0.53951 | 0.53951 | 0.0 | 10.36 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 2.73 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.02 Other | | 0.4773 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 133 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 : 221311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221311 -378.41652 -378.41652 257.61987 -382.04012 -37.7145 1192.6142 -378.41652 0 221400 -378.4204 -378.4204 -10.990745 -8.3392725 -12.795122 -11.83784 -378.4204 0 221500 -378.42049 -378.42049 4.1813561 -0.28483946 4.72191 8.1069978 -378.42049 0 221600 -378.42049 -378.42049 0.20646369 0.44361844 -0.53025654 0.70602918 -378.42049 0 221700 -378.42049 -378.42049 -0.13257388 -0.12930364 -0.19737467 -0.071043332 -378.42049 0 221800 -378.42049 -378.42049 -0.065435388 -0.014736032 -0.015090888 -0.16647925 -378.42049 0 221900 -378.42049 -378.42049 -0.050635234 -0.030732136 -0.070212365 -0.050961201 -378.42049 0 222000 -378.42049 -378.42049 -0.020324373 -0.035713061 -0.045914712 0.020654655 -378.42049 0 222100 -378.42049 -378.42049 0.00049821914 0.001879491 -0.00076757277 0.00038273916 -378.42049 0 222124 -378.42049 -378.42049 6.1682388e-05 2.449416e-05 9.8105652e-05 6.2447353e-05 -378.42049 0 Loop time of 7.37218 on 1 procs for 813 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.416522041 -378.4204939 -378.4204939 Force two-norm initial, final = 1.15436 1.93892e-07 Force max component initial, final = 1.05412 8.67299e-08 Final line search alpha, max atom move = 1 8.67299e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9514 | 5.9514 | 5.9514 | 0.0 | 80.73 Neigh | 0.52337 | 0.52337 | 0.52337 | 0.0 | 7.10 Comm | 0.25432 | 0.25432 | 0.25432 | 0.0 | 3.45 Output | 0.016602 | 0.016602 | 0.016602 | 0.0 | 0.23 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.03 Other | | 0.6246 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 133 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 : 222124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222124 -378.32208 -378.32208 286.50842 -267.19405 52.06121 1074.6581 -378.32208 0 222200 -378.32517 -378.32517 51.412687 66.095652 20.561514 67.580897 -378.32517 0 222300 -378.32528 -378.32528 -2.0454607 -0.2695199 -3.9452566 -1.9216056 -378.32528 0 222400 -378.32528 -378.32528 -0.10804533 -4.1613352 1.1785165 2.6586827 -378.32528 0 222500 -378.32528 -378.32528 -0.0047694821 0.8587187 -0.25208256 -0.62094459 -378.32528 0 222600 -378.32528 -378.32528 0.04526474 0.038984566 -0.17651599 0.27332564 -378.32528 0 222642 -378.32528 -378.32528 -0.018496283 -0.024411958 -0.011828539 -0.019248351 -378.32528 0 Loop time of 4.75421 on 1 procs for 518 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.322080029 -378.325282406 -378.325282406 Force two-norm initial, final = 1.01745 3.7199e-05 Force max component initial, final = 0.950102 2.1592e-05 Final line search alpha, max atom move = 1 2.1592e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9284 | 3.9284 | 3.9284 | 0.0 | 82.63 Neigh | 0.44744 | 0.44744 | 0.44744 | 0.0 | 9.41 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 2.12 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.02 Other | | 0.2763 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222642 -378.2509 -378.2509 146.14861 -294.55853 -18.684501 751.68885 -378.2509 0 222700 -378.25259 -378.25259 -7.4524219 -7.6047705 -2.5325157 -12.21998 -378.25259 0 222800 -378.25267 -378.25267 1.1558995 -0.20132631 0.13536202 3.5336628 -378.25267 0 222900 -378.25268 -378.25268 2.8114016 -1.6695431 3.1093816 6.9943663 -378.25268 0 223000 -378.25268 -378.25268 0.002479324 -0.13054933 0.089136066 0.048851235 -378.25268 0 223100 -378.25268 -378.25268 -0.017168309 -0.020500701 -0.027325494 -0.0036787331 -378.25268 0 223103 -378.25268 -378.25268 0.014497024 -0.00023878059 0.028475904 0.015253949 -378.25268 0 Loop time of 4.34013 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 = -378.250898806 -378.252676389 -378.252676389 Force two-norm initial, final = 0.742157 3.62139e-05 Force max component initial, final = 0.664781 2.51872e-05 Final line search alpha, max atom move = 1 2.51872e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3816 | 3.3816 | 3.3816 | 0.0 | 77.92 Neigh | 0.52916 | 0.52916 | 0.52916 | 0.0 | 12.19 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 3.21 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.017301 | 0.017301 | 0.017301 | 0.0 | 0.40 Other | | 0.2726 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 223103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223103 -378.20224 -378.20224 100.62379 -163.6919 28.583239 436.98002 -378.20224 0 223200 -378.203 -378.203 -8.4333124 4.5020714 5.631224 -35.433233 -378.203 0 223300 -378.20302 -378.20302 -2.3303214 -1.4001139 -0.8519153 -4.7389349 -378.20302 0 223400 -378.20302 -378.20302 0.034517573 0.025363228 -0.71453406 0.79272355 -378.20302 0 223500 -378.20302 -378.20302 -0.021911287 -0.058949045 -0.062932612 0.056147797 -378.20302 0 223600 -378.20302 -378.20302 2.9551947e-05 -0.0050141387 -0.0060441478 0.011146942 -378.20302 0 223700 -378.20302 -378.20302 0.00017819558 8.4109072e-05 0.00021696864 0.00023350902 -378.20302 0 223800 -378.20302 -378.20302 -1.790361e-08 -8.5955374e-07 1.7687119e-07 6.2897172e-07 -378.20302 0 223900 -378.20302 -378.20302 -1.1971978e-07 -1.4038411e-07 -9.8871264e-08 -1.1990397e-07 -378.20302 0 223923 -378.20302 -378.20302 -8.777217e-09 7.5069619e-11 -1.6137988e-08 -1.0268733e-08 -378.20302 0 Loop time of 7.36133 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 = -378.202242192 -378.203016868 -378.203016868 Force two-norm initial, final = 0.43488 1.749e-11 Force max component initial, final = 0.38653 1.42763e-11 Final line search alpha, max atom move = 1 1.42763e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0467 | 6.0467 | 6.0467 | 0.0 | 82.14 Neigh | 0.56063 | 0.56063 | 0.56063 | 0.0 | 7.62 Comm | 0.2167 | 0.2167 | 0.2167 | 0.0 | 2.94 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.050732 | 0.050732 | 0.050732 | 0.0 | 0.69 Other | | 0.4862 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 124 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 : 223923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223923 -378.17765 -378.17765 51.297516 -61.681731 32.763931 182.81035 -378.17765 0 224000 -378.17788 -378.17788 -5.493763 2.8642476 -3.7033342 -15.642202 -378.17788 0 224100 -378.17789 -378.17789 0.56864148 1.1745539 2.5041791 -1.9728086 -378.17789 0 224200 -378.17789 -378.17789 -0.25167909 0.0078943979 -0.64639063 -0.11654104 -378.17789 0 224300 -378.17789 -378.17789 0.042598335 0.11574974 -0.2602226 0.27226787 -378.17789 0 224400 -378.17789 -378.17789 0.097086153 0.13491447 0.0591887 0.09715529 -378.17789 0 224500 -378.17789 -378.17789 -0.00058209666 -0.0012956486 -0.0023287123 0.0018780709 -378.17789 0 224513 -378.17789 -378.17789 -0.006054718 -0.015222235 -0.0056640045 0.0027220859 -378.17789 0 Loop time of 5.16665 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.17765175 -378.177893153 -378.177893153 Force two-norm initial, final = 0.187607 1.6679e-05 Force max component initial, final = 0.161728 1.34677e-05 Final line search alpha, max atom move = 1 1.34677e-05 Iterations, force evaluations = 590 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4516 | 4.4516 | 4.4516 | 0.0 | 86.16 Neigh | 0.22915 | 0.22915 | 0.22915 | 0.0 | 4.44 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 2.37 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.34 Other | | 0.3456 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 224513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224513 -378.17798 -378.17798 24.075836 12.533775 67.879954 -8.1862199 -378.17798 0 224600 -378.17799 -378.17799 1.4413578 2.5686575 0.96556473 0.78985106 -378.17799 0 224700 -378.17799 -378.17799 -0.87295915 -0.81128562 -1.8750088 0.067417005 -378.17799 0 224800 -378.17799 -378.17799 -0.17578639 -0.22242394 -0.14426379 -0.16067144 -378.17799 0 224891 -378.17799 -378.17799 -0.0058242961 -0.0054941835 -0.0058904309 -0.006088274 -378.17799 0 Loop time of 3.21824 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.177978835 -378.177992419 -378.177992419 Force two-norm initial, final = 0.0633993 8.96707e-06 Force max component initial, final = 0.0600548 5.38656e-06 Final line search alpha, max atom move = 1 5.38656e-06 Iterations, force evaluations = 378 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8803 | 2.8803 | 2.8803 | 0.0 | 89.50 Neigh | 0.027276 | 0.027276 | 0.027276 | 0.0 | 0.85 Comm | 0.038415 | 0.038415 | 0.038415 | 0.0 | 1.19 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.03 Other | | 0.2712 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 224891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224891 -378.20229 -378.20229 -70.975379 109.21406 71.535629 -393.67583 -378.20229 0 224900 -378.20245 -378.20245 50.365228 45.046566 58.301618 47.747499 -378.20245 0 225000 -378.20256 -378.20256 0.43260584 -4.2710222 4.5885154 0.98032436 -378.20256 0 225100 -378.20257 -378.20257 0.57552762 -0.18195437 1.3811387 0.52739852 -378.20257 0 225200 -378.20257 -378.20257 0.49259774 1.0133423 -0.034755896 0.49920677 -378.20257 0 225300 -378.20257 -378.20257 0.09348689 -0.40418504 0.21694387 0.46770185 -378.20257 0 225400 -378.20257 -378.20257 -0.33512943 -0.49094472 -0.24457609 -0.26986747 -378.20257 0 225500 -378.20257 -378.20257 -0.057778574 -0.059769384 -0.018911741 -0.094654596 -378.20257 0 225600 -378.20257 -378.20257 -0.029178475 0.041664602 -0.029826512 -0.099373515 -378.20257 0 225700 -378.20257 -378.20257 -0.0022918649 -0.0029762868 -0.001634059 -0.002265249 -378.20257 0 225722 -378.20257 -378.20257 -0.00079705696 -0.00075237356 -0.00092499382 -0.0007138035 -378.20257 0 Loop time of 7.05386 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.202294723 -378.202567484 -378.202567484 Force two-norm initial, final = 0.374069 1.23294e-06 Force max component initial, final = 0.348299 8.18303e-07 Final line search alpha, max atom move = 1 8.18303e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6622 | 5.6622 | 5.6622 | 0.0 | 80.27 Neigh | 0.22183 | 0.22183 | 0.22183 | 0.0 | 3.14 Comm | 0.34606 | 0.34606 | 0.34606 | 0.0 | 4.91 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.018147 | 0.018147 | 0.018147 | 0.0 | 0.26 Other | | 0.8053 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225722 -378.25074 -378.25074 -141.81135 131.04993 2.4884847 -558.97248 -378.25074 0 225800 -378.25156 -378.25156 -10.175252 -63.173732 -9.8739143 42.521889 -378.25156 0 225900 -378.25158 -378.25158 2.5015943 4.0809355 3.3771945 0.046652858 -378.25158 0 226000 -378.25158 -378.25158 0.14217396 0.734057 -0.18015811 -0.12737702 -378.25158 0 226100 -378.25158 -378.25158 0.7523058 -0.33808398 1.6304018 0.96459956 -378.25158 0 226200 -378.25158 -378.25158 -0.00013473884 -0.0014736661 -0.0003974259 0.0014668755 -378.25158 0 226227 -378.25158 -378.25158 0.00089777982 -0.0013396917 0.0028242826 0.0012087485 -378.25158 0 Loop time of 4.69529 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.250743883 -378.251577229 -378.251577229 Force two-norm initial, final = 0.526651 2.98651e-06 Force max component initial, final = 0.494508 2.49828e-06 Final line search alpha, max atom move = 1 2.49828e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.698 | 3.698 | 3.698 | 0.0 | 78.76 Neigh | 0.43375 | 0.43375 | 0.43375 | 0.0 | 9.24 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 2.84 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.02 Other | | 0.4289 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226227 -378.32278 -378.32278 -187.07292 216.8304 10.940237 -788.98939 -378.32278 0 226300 -378.32439 -378.32439 -43.312997 -14.681739 -72.874862 -42.382392 -378.32439 0 226400 -378.32445 -378.32445 2.130752 3.2651666 -0.26139508 3.3884845 -378.32445 0 226500 -378.32445 -378.32445 2.3694246 1.9621344 1.4305314 3.7156081 -378.32445 0 226600 -378.32445 -378.32445 -0.19629085 -0.084624352 -0.14511886 -0.35912933 -378.32445 0 226700 -378.32445 -378.32445 -0.019761166 -0.022737497 -0.014209559 -0.022336441 -378.32445 0 226704 -378.32445 -378.32445 0.03241926 0.027225969 0.0346163 0.035415513 -378.32445 0 Loop time of 4.24834 on 1 procs for 477 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 = -378.322780553 -378.324454849 -378.324454849 Force two-norm initial, final = 0.750912 7.87762e-05 Force max component initial, final = 0.6979 3.13282e-05 Final line search alpha, max atom move = 1 3.13282e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3619 | 3.3619 | 3.3619 | 0.0 | 79.14 Neigh | 0.34006 | 0.34006 | 0.34006 | 0.0 | 8.00 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 3.03 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.02 Other | | 0.4163 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 226704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226704 -378.41864 -378.41864 -304.35117 177.45444 -61.537795 -1028.9702 -378.41864 0 226800 -378.42153 -378.42153 5.5760798 4.9813253 1.2975654 10.449349 -378.42153 0 226900 -378.4216 -378.4216 -1.2661294 -4.513207 -0.51004338 1.2248622 -378.4216 0 227000 -378.4216 -378.4216 -0.034743666 -0.64079735 0.069956424 0.46660993 -378.4216 0 227100 -378.4216 -378.4216 0.00273083 0.116852 0.07603963 -0.18469914 -378.4216 0 227119 -378.4216 -378.4216 0.011195364 -0.026529935 0.032935684 0.027180344 -378.4216 0 Loop time of 3.95753 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.418642717 -378.421601589 -378.421601589 Force two-norm initial, final = 0.962272 4.54831e-05 Force max component initial, final = 0.910005 2.91214e-05 Final line search alpha, max atom move = 1 2.91214e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0283 | 3.0283 | 3.0283 | 0.0 | 76.52 Neigh | 0.52331 | 0.52331 | 0.52331 | 0.0 | 13.22 Comm | 0.095991 | 0.095991 | 0.095991 | 0.0 | 2.43 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Other | | 0.3089 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 227119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227119 -378.53722 -378.53722 -299.74326 279.0306 22.627776 -1200.8882 -378.53722 0 227200 -378.54116 -378.54116 29.445138 34.91967 33.006552 20.409192 -378.54116 0 227300 -378.54131 -378.54131 0.41162198 -0.35124509 0.31452645 1.2715846 -378.54131 0 227400 -378.54132 -378.54132 0.18624379 0.53990496 -0.36727125 0.38609765 -378.54132 0 227500 -378.54132 -378.54132 -0.036575493 -0.022155967 -0.053672113 -0.033898399 -378.54132 0 227600 -378.54132 -378.54132 -0.0021192826 -0.0052746722 -0.0051951682 0.0041119925 -378.54132 0 227700 -378.54132 -378.54132 9.2644553e-06 1.9293363e-06 1.8852771e-06 2.3978753e-05 -378.54132 0 227800 -378.54132 -378.54132 7.1540729e-08 1.3776614e-07 1.4584174e-07 -6.8985697e-08 -378.54132 0 227900 -378.54132 -378.54132 -7.6715486e-09 -7.3572898e-09 1.5164131e-09 -1.7173769e-08 -378.54132 0 227906 -378.54132 -378.54132 1.7452498e-09 4.3328519e-09 1.6831593e-09 -7.8026175e-10 -378.54132 0 Loop time of 7.20045 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 = -378.53721607 -378.541315504 -378.541315504 Force two-norm initial, final = 1.13402 5.91224e-12 Force max component initial, final = 1.06174 3.82922e-12 Final line search alpha, max atom move = 1 3.82922e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6346 | 5.6346 | 5.6346 | 0.0 | 78.25 Neigh | 0.61498 | 0.61498 | 0.61498 | 0.0 | 8.54 Comm | 0.33865 | 0.33865 | 0.33865 | 0.0 | 4.70 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.02 Other | | 0.6103 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227906 -378.67423 -378.67423 -356.12292 320.21982 -76.348308 -1312.2403 -378.67423 0 228000 -378.67941 -378.67941 -18.865023 -47.647865 -13.05616 4.1089557 -378.67941 0 228100 -378.6795 -378.6795 -0.0094583375 -4.7424679 2.6011669 2.112926 -378.6795 0 228200 -378.6795 -378.6795 0.24879845 -1.5310954 1.0713585 1.2061323 -378.6795 0 228300 -378.6795 -378.6795 0.92925564 1.2959399 0.89266863 0.59915842 -378.6795 0 228400 -378.6795 -378.6795 0.0023098314 0.0026100768 0.0012534423 0.003065975 -378.6795 0 228500 -378.6795 -378.6795 4.8697551e-05 -3.520909e-05 0.0001041853 7.7116443e-05 -378.6795 0 228544 -378.6795 -378.6795 4.3338118e-06 1.2850889e-06 6.3380534e-06 5.3782931e-06 -378.6795 0 Loop time of 6.09367 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 = -378.674229639 -378.679499229 -378.679499229 Force two-norm initial, final = 1.24821 1.01e-08 Force max component initial, final = 1.15985 5.60072e-09 Final line search alpha, max atom move = 1 5.60072e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7348 | 4.7348 | 4.7348 | 0.0 | 77.70 Neigh | 0.75026 | 0.75026 | 0.75026 | 0.0 | 12.31 Comm | 0.24295 | 0.24295 | 0.24295 | 0.0 | 3.99 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.017729 | 0.017729 | 0.017729 | 0.0 | 0.29 Other | | 0.3476 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 176 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 : 228544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228544 -378.82516 -378.82516 -283.77132 457.93438 72.696613 -1381.945 -378.82516 0 228600 -378.83078 -378.83078 -51.584712 29.28221 -92.389404 -91.646943 -378.83078 0 228700 -378.83117 -378.83117 -14.000489 -17.047414 -18.402884 -6.5511705 -378.83117 0 228800 -378.83119 -378.83119 -2.0567561 -2.0829375 -1.8612691 -2.2260618 -378.83119 0 228900 -378.83119 -378.83119 0.010357633 0.0033249288 0.021771523 0.0059764474 -378.83119 0 228912 -378.83119 -378.83119 0.026038457 0.01268474 0.047173267 0.018257365 -378.83119 0 Loop time of 3.74887 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.825161774 -378.831188398 -378.831188398 Force two-norm initial, final = 1.34309 5.26848e-05 Force max component initial, final = 1.22105 4.16719e-05 Final line search alpha, max atom move = 1 4.16719e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6648 | 2.6648 | 2.6648 | 0.0 | 71.08 Neigh | 0.66843 | 0.66843 | 0.66843 | 0.0 | 17.83 Comm | 0.095664 | 0.095664 | 0.095664 | 0.0 | 2.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.3189 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 140 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 : 228912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228912 -378.98313 -378.98313 -292.21046 442.98129 106.08087 -1425.6935 -378.98313 0 229000 -378.98956 -378.98956 6.5313658 28.672923 -128.58241 119.50359 -378.98956 0 229100 -378.98973 -378.98973 23.102334 18.579136 21.19109 29.536777 -378.98973 0 229200 -378.98974 -378.98974 0.15924615 -1.2953919 0.41966993 1.3534604 -378.98974 0 229300 -378.98974 -378.98974 0.15325974 1.3865159 0.22424487 -1.1509815 -378.98974 0 229400 -378.98974 -378.98974 0.014324181 0.021471372 0.032890135 -0.011388965 -378.98974 0 229500 -378.98974 -378.98974 -0.11904641 -0.09287459 -0.1652918 -0.098972826 -378.98974 0 229515 -378.98974 -378.98974 0.061103531 0.041175288 0.069259814 0.072875492 -378.98974 0 Loop time of 6.08957 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 = -378.983127654 -378.98974224 -378.98974224 Force two-norm initial, final = 1.3805 0.000101226 Force max component initial, final = 1.25935 6.4385e-05 Final line search alpha, max atom move = 1 6.4385e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3961 | 4.3961 | 4.3961 | 0.0 | 72.19 Neigh | 0.95122 | 0.95122 | 0.95122 | 0.0 | 15.62 Comm | 0.2129 | 0.2129 | 0.2129 | 0.0 | 3.50 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.02 Other | | 0.5277 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 224 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229515 -379.14121 -379.14121 -287.43721 394.00041 147.72306 -1404.0351 -379.14121 0 229600 -379.14765 -379.14765 1.3051803 9.9782481 -0.83619661 -5.2265105 -379.14765 0 229700 -379.14783 -379.14783 -2.9895925 -3.9421468 -2.5203305 -2.5063001 -379.14783 0 229800 -379.14783 -379.14783 0.23366903 2.0733358 -2.0592938 0.68696508 -379.14783 0 229900 -379.14783 -379.14783 -0.19326909 -0.18970555 -0.16008589 -0.23001582 -379.14783 0 230000 -379.14783 -379.14783 -0.0048608533 -0.0023461625 -0.0077677904 -0.0044686071 -379.14783 0 230027 -379.14783 -379.14783 -0.0010099643 -0.00073091262 -0.00125267 -0.0010463102 -379.14783 0 Loop time of 4.83526 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.141213525 -379.147832687 -379.147832687 Force two-norm initial, final = 1.35363 2.12684e-06 Force max component initial, final = 1.23987 1.10593e-06 Final line search alpha, max atom move = 1 1.10593e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.756 | 3.756 | 3.756 | 0.0 | 77.68 Neigh | 0.54924 | 0.54924 | 0.54924 | 0.0 | 11.36 Comm | 0.20413 | 0.20413 | 0.20413 | 0.0 | 4.22 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.02 Other | | 0.3245 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 130 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 : 230027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230027 -379.29081 -379.29081 -267.62434 308.81409 197.65784 -1309.3449 -379.29081 0 230100 -379.29662 -379.29662 -40.407874 -106.43598 13.209261 -27.996908 -379.29662 0 230200 -379.29683 -379.29683 -5.1186582 -7.1222099 -0.92986003 -7.3039048 -379.29683 0 230300 -379.29684 -379.29684 -0.17870703 0.37832754 2.4127854 -3.327234 -379.29684 0 230400 -379.29684 -379.29684 0.038151919 0.33626613 0.53913912 -0.7609495 -379.29684 0 230500 -379.29684 -379.29684 -0.0044933841 -0.00075314955 -0.010745125 -0.001981878 -379.29684 0 230600 -379.29684 -379.29684 -3.4313228e-05 4.051486e-05 -0.00018066077 3.7206225e-05 -379.29684 0 230608 -379.29684 -379.29684 -7.4483117e-05 -8.4062379e-05 -8.0908657e-05 -5.8478316e-05 -379.29684 0 Loop time of 5.69797 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.290811885 -379.296837317 -379.296837317 Force two-norm initial, final = 1.25741 1.51711e-07 Force max component initial, final = 1.15594 7.41766e-08 Final line search alpha, max atom move = 1 7.41766e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3265 | 4.3265 | 4.3265 | 0.0 | 75.93 Neigh | 0.70228 | 0.70228 | 0.70228 | 0.0 | 12.33 Comm | 0.2203 | 0.2203 | 0.2203 | 0.0 | 3.87 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017638 | 0.017638 | 0.017638 | 0.0 | 0.31 Other | | 0.431 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 176 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230608 -379.42321 -379.42321 -233.51453 189.83237 252.3444 -1142.7204 -379.42321 0 230700 -379.42784 -379.42784 48.895878 82.35207 43.202163 21.133401 -379.42784 0 230800 -379.42797 -379.42797 37.802902 9.5060755 3.0065913 100.89604 -379.42797 0 230900 -379.42799 -379.42799 0.52460595 -0.33966984 1.3598293 0.55365839 -379.42799 0 231000 -379.42799 -379.42799 0.0047243698 -0.0061741665 -0.0011470814 0.021494357 -379.42799 0 231100 -379.42799 -379.42799 -0.00022148966 0.0028019382 -0.0012345835 -0.0022318237 -379.42799 0 231200 -379.42799 -379.42799 -2.579069e-05 -2.8461721e-06 -3.0779078e-05 -4.374682e-05 -379.42799 0 231281 -379.42799 -379.42799 3.8551151e-06 2.8285361e-06 5.78579e-06 2.9510193e-06 -379.42799 0 Loop time of 7.28183 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.42321345 -379.42799458 -379.42799458 Force two-norm initial, final = 1.09745 6.45664e-09 Force max component initial, final = 1.00855 5.10507e-09 Final line search alpha, max atom move = 1 5.10507e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8934 | 4.8934 | 4.8934 | 0.0 | 67.20 Neigh | 1.5781 | 1.5781 | 1.5781 | 0.0 | 21.67 Comm | 0.27453 | 0.27453 | 0.27453 | 0.0 | 3.77 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.02 Other | | 0.5338 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 340 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231281 -379.52919 -379.52919 -208.17008 24.865401 263.47381 -912.84945 -379.52919 0 231300 -379.5319 -379.5319 103.57472 169.38267 135.46802 5.8734774 -379.5319 0 231400 -379.53257 -379.53257 -2.2758618 -11.741078 -22.297705 27.211198 -379.53257 0 231500 -379.53264 -379.53264 2.8333635 3.5498976 1.8315489 3.1186442 -379.53264 0 231600 -379.53264 -379.53264 -0.55404056 -0.68301075 -0.52984252 -0.44926841 -379.53264 0 231700 -379.53264 -379.53264 0.17086604 0.4416125 -0.093277327 0.16426293 -379.53264 0 231800 -379.53264 -379.53264 0.21562118 0.44554326 -0.051405568 0.25272585 -379.53264 0 231900 -379.53264 -379.53264 0.41872409 0.7532771 0.50489401 -0.001998826 -379.53264 0 232000 -379.53264 -379.53264 -0.0050113787 -0.17845494 0.121567 0.041853803 -379.53264 0 232100 -379.53264 -379.53264 0.017098174 0.011093581 0.013755899 0.02644504 -379.53264 0 232200 -379.53264 -379.53264 2.408312e-05 -1.3667845e-05 -1.5810679e-05 0.00010172788 -379.53264 0 232300 -379.53264 -379.53264 5.7348189e-07 3.2341778e-06 -4.8019488e-07 -1.0335372e-06 -379.53264 0 232400 -379.53264 -379.53264 -1.0308851e-07 3.9265533e-07 -4.8496216e-07 -2.1695871e-07 -379.53264 0 232419 -379.53264 -379.53264 1.9308326e-08 1.149168e-07 -6.3219664e-08 6.2278463e-09 -379.53264 0 Loop time of 10.407 on 1 procs for 1138 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 = -379.529194316 -379.532644536 -379.532644536 Force two-norm initial, final = 0.880513 1.1911e-10 Force max component initial, final = 0.805478 1.01369e-10 Final line search alpha, max atom move = 1 1.01369e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1417 | 8.1417 | 8.1417 | 0.0 | 78.23 Neigh | 0.94557 | 0.94557 | 0.94557 | 0.0 | 9.09 Comm | 0.34136 | 0.34136 | 0.34136 | 0.0 | 3.28 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.002501 | 0.002501 | 0.002501 | 0.0 | 0.02 Other | | 0.9753 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 204 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232419 -379.60187 -379.60187 -147.66769 -12.228183 317.53811 -748.31299 -379.60187 0 232500 -379.60362 -379.60362 120.27569 105.79566 133.38899 121.64243 -379.60362 0 232600 -379.60373 -379.60373 1.7080833 1.3984485 1.2645392 2.4612624 -379.60373 0 232700 -379.60374 -379.60374 -0.56576193 -1.0079978 0.25679012 -0.94607809 -379.60374 0 232800 -379.60374 -379.60374 0.052712594 1.4803635 -0.86079684 -0.46142885 -379.60374 0 232900 -379.60374 -379.60374 -0.01608559 -0.01779572 0.047032487 -0.077493535 -379.60374 0 232947 -379.60374 -379.60374 0.0064230268 -0.013059268 0.0057832547 0.026545094 -379.60374 0 Loop time of 5.47804 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.601865876 -379.603743803 -379.603743803 Force two-norm initial, final = 0.741965 3.17624e-05 Force max component initial, final = 0.660145 2.34208e-05 Final line search alpha, max atom move = 1 2.34208e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7816 | 3.7816 | 3.7816 | 0.0 | 69.03 Neigh | 0.97969 | 0.97969 | 0.97969 | 0.0 | 17.88 Comm | 0.25716 | 0.25716 | 0.25716 | 0.0 | 4.69 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017479 | 0.017479 | 0.017479 | 0.0 | 0.32 Other | | 0.4419 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 229 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232947 -379.6388 -379.6388 32.361254 -196.012 402.29793 -109.20217 -379.6388 0 233000 -379.63913 -379.63913 12.244693 16.972492 5.0420554 14.719532 -379.63913 0 233100 -379.63915 -379.63915 -4.3880516 -2.4243431 -3.9701997 -6.769612 -379.63915 0 233200 -379.63915 -379.63915 -2.4648717 4.3412465 -4.6480149 -7.0878468 -379.63915 0 233300 -379.63915 -379.63915 -0.0011723273 -0.39922526 0.30897441 0.086733872 -379.63915 0 233400 -379.63915 -379.63915 0.079435933 0.084432898 0.11987521 0.033999686 -379.63915 0 233468 -379.63915 -379.63915 0.0050613327 0.0094820501 0.0065387557 -0.00083680777 -379.63915 0 Loop time of 4.64583 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.638795356 -379.63915468 -379.63915468 Force two-norm initial, final = 0.416239 2.08075e-05 Force max component initial, final = 0.354843 8.36478e-06 Final line search alpha, max atom move = 1 8.36478e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8845 | 3.8845 | 3.8845 | 0.0 | 83.61 Neigh | 0.30363 | 0.30363 | 0.30363 | 0.0 | 6.54 Comm | 0.098726 | 0.098726 | 0.098726 | 0.0 | 2.13 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.02 Other | | 0.3576 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 233468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233468 -379.64095 -379.64095 -4.7636312 -427.16901 378.07659 34.801524 -379.64095 0 233500 -379.64107 -379.64107 -2.4620504 -6.8057872 -12.670355 12.089991 -379.64107 0 233600 -379.64108 -379.64108 -4.0631007 -3.4033899 -5.9349774 -2.8509349 -379.64108 0 233700 -379.64108 -379.64108 0.11211094 0.10214116 0.73494422 -0.50075255 -379.64108 0 233800 -379.64108 -379.64108 0.60617127 1.5611443 0.021788216 0.23558132 -379.64108 0 233900 -379.64108 -379.64108 0.11526274 0.2295176 0.0067283791 0.10954224 -379.64108 0 233920 -379.64108 -379.64108 0.011765321 0.033765876 0.0056808983 -0.0041508096 -379.64108 0 Loop time of 3.91453 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.64095063 -379.641077723 -379.641077723 Force two-norm initial, final = 0.504928 3.16645e-05 Force max component initial, final = 0.376788 2.97905e-05 Final line search alpha, max atom move = 1 2.97905e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3116 | 3.3116 | 3.3116 | 0.0 | 84.60 Neigh | 0.13731 | 0.13731 | 0.13731 | 0.0 | 3.51 Comm | 0.17811 | 0.17811 | 0.17811 | 0.0 | 4.55 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.03 Other | | 0.2863 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233920 -379.61295 -379.61295 143.9139 -491.35918 472.39856 450.70232 -379.61295 0 234000 -379.61353 -379.61353 7.5038819 1.3421185 -3.3731042 24.542631 -379.61353 0 234100 -379.61356 -379.61356 0.11855843 1.0024614 0.86906133 -1.5158475 -379.61356 0 234200 -379.61356 -379.61356 1.7199736 2.5395778 2.6383135 -0.017970498 -379.61356 0 234300 -379.61356 -379.61356 -0.40373955 -0.24405003 -1.5386826 0.57151401 -379.61356 0 234400 -379.61356 -379.61356 -0.22997047 -0.061411498 -0.034461094 -0.59403882 -379.61356 0 234500 -379.61356 -379.61356 -0.11582759 -0.1152959 -0.30959416 0.077407301 -379.61356 0 234600 -379.61356 -379.61356 0.163474 0.13196572 -0.11660379 0.47506008 -379.61356 0 234700 -379.61356 -379.61356 0.0027732711 0.0080385604 -0.012674374 0.012955627 -379.61356 0 234737 -379.61356 -379.61356 -0.0015582268 -0.00061397572 -0.0098685616 0.0058078568 -379.61356 0 Loop time of 7.45681 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.612949011 -379.613560066 -379.613560066 Force two-norm initial, final = 0.725891 1.01664e-05 Force max component initial, final = 0.433406 8.7038e-06 Final line search alpha, max atom move = 1 8.7038e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9787 | 5.9787 | 5.9787 | 0.0 | 80.18 Neigh | 0.59211 | 0.59211 | 0.59211 | 0.0 | 7.94 Comm | 0.27135 | 0.27135 | 0.27135 | 0.0 | 3.64 Output | 0.016603 | 0.016603 | 0.016603 | 0.0 | 0.22 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.02 Other | | 0.5962 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 146 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 : 234737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234737 -379.55938 -379.55938 26.237795 -153.40604 -179.34908 411.4685 -379.55938 0 234800 -379.56008 -379.56008 11.025094 10.324854 7.8558002 14.894627 -379.56008 0 234900 -379.5601 -379.5601 1.6534438 1.8125072 2.2131723 0.93465207 -379.5601 0 235000 -379.5601 -379.5601 -0.32094207 0.28716385 -0.42505609 -0.82493395 -379.5601 0 235100 -379.5601 -379.5601 0.062879457 0.047279934 0.031348011 0.11001043 -379.5601 0 235200 -379.5601 -379.5601 0.028958543 0.02154458 0.072164651 -0.0068336013 -379.5601 0 235241 -379.5601 -379.5601 -0.0022703612 5.1235188e-05 -0.0040995972 -0.0027627217 -379.5601 0 Loop time of 4.59003 on 1 procs for 504 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 = -379.559375014 -379.560104227 -379.560104227 Force two-norm initial, final = 0.440011 6.08671e-06 Force max component initial, final = 0.36299 3.61712e-06 Final line search alpha, max atom move = 1 3.61712e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4727 | 3.4727 | 3.4727 | 0.0 | 75.66 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 9.03 Comm | 0.17984 | 0.17984 | 0.17984 | 0.0 | 3.92 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0173 | 0.0173 | 0.0173 | 0.0 | 0.38 Other | | 0.5057 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 235241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235241 -379.50046 -379.50046 81.38676 -532.49048 415.21727 361.43349 -379.50046 0 235300 -379.5014 -379.5014 -12.759431 -4.2969183 -5.2769761 -28.704399 -379.5014 0 235400 -379.50142 -379.50142 -0.18642798 -0.27178514 -0.50510131 0.2176025 -379.50142 0 235500 -379.50143 -379.50143 -2.2638362 -3.3642962 0.71896524 -4.1461775 -379.50143 0 235600 -379.50143 -379.50143 -0.72978948 -0.26479645 -1.1537397 -0.7708323 -379.50143 0 235700 -379.50143 -379.50143 -0.22571597 0.07116541 0.26334681 -1.0116601 -379.50143 0 235800 -379.50143 -379.50143 -0.1295076 0.020275777 -0.32855997 -0.080238599 -379.50143 0 235900 -379.50143 -379.50143 -0.13577584 -0.002652071 -0.20874905 -0.19592641 -379.50143 0 236000 -379.50143 -379.50143 0.24404492 0.2380412 0.28704324 0.20705031 -379.50143 0 236100 -379.50143 -379.50143 9.2326175e-05 -4.8258592e-05 -3.5770954e-06 0.00032881421 -379.50143 0 236200 -379.50143 -379.50143 9.5505589e-06 -2.6454188e-06 2.3536694e-05 7.7604014e-06 -379.50143 0 236300 -379.50143 -379.50143 2.998532e-08 3.7866052e-08 2.0609801e-08 3.1480106e-08 -379.50143 0 236319 -379.50143 -379.50143 -1.0217717e-08 -3.2420686e-08 -8.3713957e-09 1.0138932e-08 -379.50143 0 Loop time of 9.59371 on 1 procs for 1078 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 = -379.500462522 -379.5014296 -379.5014296 Force two-norm initial, final = 0.694044 3.77021e-11 Force max component initial, final = 0.469782 2.8613e-11 Final line search alpha, max atom move = 1 2.8613e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8777 | 7.8777 | 7.8777 | 0.0 | 82.11 Neigh | 0.61808 | 0.61808 | 0.61808 | 0.0 | 6.44 Comm | 0.24824 | 0.24824 | 0.24824 | 0.0 | 2.59 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.24 Other | | 0.8265 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 142 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 : 236319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236319 -379.42864 -379.42864 131.11408 -640.41338 383.61953 650.13609 -379.42864 0 236400 -379.43019 -379.43019 -26.376952 -50.313337 -18.093221 -10.724297 -379.43019 0 236500 -379.43022 -379.43022 -0.5437797 -0.49376062 -0.83608066 -0.30149781 -379.43022 0 236600 -379.43022 -379.43022 0.010182776 0.30928422 -0.1857108 -0.093025094 -379.43022 0 236700 -379.43022 -379.43022 0.038850541 -0.42659189 0.34844842 0.1946951 -379.43022 0 236800 -379.43022 -379.43022 0.0052495652 0.00040728137 0.011696714 0.0036447006 -379.43022 0 236900 -379.43022 -379.43022 5.3261375e-07 5.853973e-05 5.2418487e-05 -0.00010936038 -379.43022 0 236962 -379.43022 -379.43022 4.7555901e-07 1.2902377e-07 1.2499268e-06 4.7726422e-08 -379.43022 0 Loop time of 5.69888 on 1 procs for 643 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.428643747 -379.430222672 -379.430222672 Force two-norm initial, final = 0.894215 2.45285e-09 Force max component initial, final = 0.57361 1.10268e-09 Final line search alpha, max atom move = 1 1.10268e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5133 | 4.5133 | 4.5133 | 0.0 | 79.20 Neigh | 0.35489 | 0.35489 | 0.35489 | 0.0 | 6.23 Comm | 0.23638 | 0.23638 | 0.23638 | 0.0 | 4.15 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.03 Other | | 0.5926 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 236962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236962 -379.35306 -379.35306 70.575582 -625.51628 342.90692 494.3361 -379.35306 0 237000 -379.35458 -379.35458 -7.9007337 23.376066 -7.2203602 -39.857906 -379.35458 0 237100 -379.35476 -379.35476 -11.72948 -9.3336034 2.3328933 -28.187729 -379.35476 0 237200 -379.35478 -379.35478 1.7801451 2.9086263 -7.6705731 10.102382 -379.35478 0 237300 -379.3548 -379.3548 -0.13702094 -0.12238392 -0.36914232 0.080463413 -379.3548 0 237400 -379.3548 -379.3548 0.22928098 0.47167873 0.0571081 0.1590561 -379.3548 0 237500 -379.3548 -379.3548 0.030686751 0.051098085 -0.044399844 0.085362014 -379.3548 0 237571 -379.3548 -379.3548 -0.0079086841 0.00040517243 0.0011494716 -0.025280696 -379.3548 0 Loop time of 5.84128 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.353064864 -379.354798234 -379.354798234 Force two-norm initial, final = 0.790084 2.88237e-05 Force max component initial, final = 0.551947 2.23047e-05 Final line search alpha, max atom move = 1 2.23047e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3609 | 4.3609 | 4.3609 | 0.0 | 74.66 Neigh | 0.71087 | 0.71087 | 0.71087 | 0.0 | 12.17 Comm | 0.22825 | 0.22825 | 0.22825 | 0.0 | 3.91 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.02 Other | | 0.5396 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237571 -379.28137 -379.28137 160.79236 -533.86234 305.5776 710.66181 -379.28137 0 237600 -379.28291 -379.28291 40.683101 48.632388 104.03493 -30.618012 -379.28291 0 237700 -379.28317 -379.28317 -9.6046902 -20.099341 -20.031833 11.317103 -379.28317 0 237800 -379.2832 -379.2832 -6.7415703 -5.2029101 -1.4733391 -13.548462 -379.2832 0 237900 -379.2832 -379.2832 0.46777534 -0.53783148 1.639998 0.30115951 -379.2832 0 238000 -379.2832 -379.2832 1.159992 0.65527915 1.4791224 1.3455745 -379.2832 0 238100 -379.2832 -379.2832 -0.0096015027 -0.0049755509 -0.012788229 -0.011040728 -379.2832 0 238200 -379.2832 -379.2832 0.00043119787 0.000392476 0.00061030544 0.00029081217 -379.2832 0 238294 -379.2832 -379.2832 -1.1929573e-07 -1.1945713e-05 1.3372821e-05 -1.7849949e-06 -379.2832 0 Loop time of 6.55296 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.281367618 -379.283198316 -379.283198316 Force two-norm initial, final = 0.850665 6.84904e-08 Force max component initial, final = 0.627151 1.86152e-08 Final line search alpha, max atom move = 1 1.86152e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2556 | 5.2556 | 5.2556 | 0.0 | 80.20 Neigh | 0.54714 | 0.54714 | 0.54714 | 0.0 | 8.35 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 3.59 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.28 Other | | 0.4967 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 238294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238294 -379.22095 -379.22095 116.93085 -384.78978 180.45859 555.12372 -379.22095 0 238300 -379.2213 -379.2213 457.45343 446.07805 612.27346 314.00878 -379.2213 0 238400 -379.22198 -379.22198 -8.4316526 8.406386 -9.7247144 -23.976629 -379.22198 0 238500 -379.22199 -379.22199 0.34935785 0.32613471 0.83973674 -0.11779791 -379.22199 0 238600 -379.22199 -379.22199 0.6360546 0.33183557 1.2899784 0.28634984 -379.22199 0 238700 -379.22199 -379.22199 -0.01880288 0.0096113939 0.29990032 -0.36592036 -379.22199 0 238800 -379.22199 -379.22199 -0.0025177057 -0.0015436042 -0.0022057111 -0.0038038017 -379.22199 0 238835 -379.22199 -379.22199 -0.0010002205 -0.0014539361 -0.0017190285 0.00017230318 -379.22199 0 Loop time of 4.8904 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.220947165 -379.221989475 -379.221989475 Force two-norm initial, final = 0.637586 2.21014e-06 Force max component initial, final = 0.489973 1.5173e-06 Final line search alpha, max atom move = 1 1.5173e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9397 | 3.9397 | 3.9397 | 0.0 | 80.56 Neigh | 0.34433 | 0.34433 | 0.34433 | 0.0 | 7.04 Comm | 0.17 | 0.17 | 0.17 | 0.0 | 3.48 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.44 Other | | 0.4146 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 238835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238835 -379.17489 -379.17489 88.997607 -329.1581 171.01699 425.13393 -379.17489 0 238900 -379.17547 -379.17547 -17.297796 -16.939762 -13.49307 -21.460555 -379.17547 0 239000 -379.1755 -379.1755 6.5334055 3.8467573 7.507215 8.2462443 -379.1755 0 239100 -379.1755 -379.1755 -0.20816589 -0.48292706 0.097086987 -0.23865759 -379.1755 0 239200 -379.1755 -379.1755 0.001446498 0.044854779 0.023559479 -0.064074764 -379.1755 0 239300 -379.1755 -379.1755 -3.204777e-06 5.550341e-06 9.3074212e-06 -2.4472093e-05 -379.1755 0 239400 -379.1755 -379.1755 1.3495038e-08 2.3245665e-08 3.2496174e-08 -1.5256725e-08 -379.1755 0 239466 -379.1755 -379.1755 6.7574484e-09 3.1796076e-08 -1.0054873e-08 -1.4688575e-09 -379.1755 0 Loop time of 5.54569 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.174891183 -379.175502057 -379.175502057 Force two-norm initial, final = 0.512708 3.58434e-11 Force max component initial, final = 0.375276 2.80735e-11 Final line search alpha, max atom move = 1 2.80735e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7039 | 4.7039 | 4.7039 | 0.0 | 84.82 Neigh | 0.22961 | 0.22961 | 0.22961 | 0.0 | 4.14 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 1.88 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.03 Other | | 0.5062 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 239466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239466 -379.14514 -379.14514 11.752808 -224.10044 48.666578 210.69228 -379.14514 0 239500 -379.14533 -379.14533 0.92113696 -2.6934943 -2.3195207 7.7764259 -379.14533 0 239600 -379.14535 -379.14535 -0.5628725 -0.80852947 -3.0268418 2.1467538 -379.14535 0 239700 -379.14535 -379.14535 1.1359364 -1.2716157 0.05346299 4.625962 -379.14535 0 239800 -379.14535 -379.14535 0.25358232 0.7771443 0.45902532 -0.47542267 -379.14535 0 239874 -379.14535 -379.14535 0.0025172612 -0.0057439795 0.011344499 0.0019512644 -379.14535 0 Loop time of 3.60508 on 1 procs for 408 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 = -379.145142021 -379.145349284 -379.145349284 Force two-norm initial, final = 0.28453 2.1562e-05 Force max component initial, final = 0.197834 1.00147e-05 Final line search alpha, max atom move = 1 1.00147e-05 Iterations, force evaluations = 408 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8901 | 2.8901 | 2.8901 | 0.0 | 80.17 Neigh | 0.15238 | 0.15238 | 0.15238 | 0.0 | 4.23 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 4.77 Output | 0.016432 | 0.016432 | 0.016432 | 0.0 | 0.46 Modify | 0.017226 | 0.017226 | 0.017226 | 0.0 | 0.48 Other | | 0.357 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239874 -379.13448 -379.13448 -24.98265 -142.17095 34.023317 33.199684 -379.13448 0 239900 -379.13451 -379.13451 -21.381626 -33.605252 -35.796197 5.2565713 -379.13451 0 240000 -379.13452 -379.13452 -0.30481344 -1.9334647 0.76993607 0.24908827 -379.13452 0 240100 -379.13452 -379.13452 0.19941582 -0.74449661 0.50156236 0.8411817 -379.13452 0 240200 -379.13452 -379.13452 0.10398072 -0.17693899 0.2331967 0.25568446 -379.13452 0 240300 -379.13452 -379.13452 0.001580677 0.0032241379 0.00094409105 0.00057380188 -379.13452 0 240400 -379.13452 -379.13452 4.155818e-07 -1.3330944e-06 -1.7555162e-06 4.335356e-06 -379.13452 0 240492 -379.13452 -379.13452 1.9571208e-07 1.6932654e-07 2.1213945e-07 2.0567024e-07 -379.13452 0 Loop time of 5.27237 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.134478772 -379.13451915 -379.13451915 Force two-norm initial, final = 0.135365 3.06972e-10 Force max component initial, final = 0.125509 1.87269e-10 Final line search alpha, max atom move = 1 1.87269e-10 Iterations, force evaluations = 618 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6341 | 4.6341 | 4.6341 | 0.0 | 87.89 Neigh | 0.15838 | 0.15838 | 0.15838 | 0.0 | 3.00 Comm | 0.088854 | 0.088854 | 0.088854 | 0.0 | 1.69 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.03 Other | | 0.3894 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240492 -379.14416 -379.14416 -159.46914 -39.315422 -101.17677 -337.91523 -379.14416 0 240500 -379.14424 -379.14424 7.893926 -12.32709 41.124867 -5.1159993 -379.14424 0 240600 -379.14436 -379.14436 -0.49457029 -0.86207757 -3.7856306 3.1639973 -379.14436 0 240700 -379.14437 -379.14437 2.5554757 1.8263368 1.5632836 4.2768066 -379.14437 0 240800 -379.14437 -379.14437 -0.072034469 -0.0032257581 0.057446868 -0.27032452 -379.14437 0 240900 -379.14437 -379.14437 0.0095488388 0.097230465 -0.11761644 0.049032488 -379.14437 0 240915 -379.14437 -379.14437 -0.023625087 -0.034816086 -0.025179016 -0.01088016 -379.14437 0 Loop time of 3.96648 on 1 procs for 423 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.144161237 -379.144367738 -379.144367738 Force two-norm initial, final = 0.316652 3.94073e-05 Force max component initial, final = 0.298309 3.07311e-05 Final line search alpha, max atom move = 1 3.07311e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0363 | 3.0363 | 3.0363 | 0.0 | 76.55 Neigh | 0.42127 | 0.42127 | 0.42127 | 0.0 | 10.62 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 2.71 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.033453 | 0.033453 | 0.033453 | 0.0 | 0.84 Other | | 0.3678 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 240915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240915 -379.17372 -379.17372 -54.66116 213.97473 -103.74744 -274.21076 -379.17372 0 241000 -379.17397 -379.17397 -10.965083 -10.241244 -15.207067 -7.4469394 -379.17397 0 241100 -379.17398 -379.17398 -1.2437657 -0.67422669 -0.49585471 -2.5612156 -379.17398 0 241200 -379.17398 -379.17398 -0.49663294 -0.35005887 -0.1991326 -0.94070733 -379.17398 0 241300 -379.17398 -379.17398 0.021362954 -0.11834714 0.12392727 0.05850874 -379.17398 0 241400 -379.17398 -379.17398 -0.00012724206 -0.00026198435 -7.8379367e-05 -4.1362469e-05 -379.17398 0 241482 -379.17398 -379.17398 2.5069614e-06 1.6486761e-05 -5.6305741e-06 -3.3353029e-06 -379.17398 0 Loop time of 5.08275 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173718732 -379.173975836 -379.173975836 Force two-norm initial, final = 0.329802 4.97896e-08 Force max component initial, final = 0.242036 1.45502e-08 Final line search alpha, max atom move = 1 1.45502e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1884 | 4.1884 | 4.1884 | 0.0 | 82.40 Neigh | 0.33176 | 0.33176 | 0.33176 | 0.0 | 6.53 Comm | 0.18691 | 0.18691 | 0.18691 | 0.0 | 3.68 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.03 Other | | 0.3741 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 241482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241482 -379.21977 -379.21977 -155.63894 335.09631 -180.90634 -621.1068 -379.21977 0 241500 -379.22039 -379.22039 -10.109175 -72.549927 -21.41258 63.634981 -379.22039 0 241600 -379.22064 -379.22064 -1.6684079 -5.0749034 0.28970937 -0.22002964 -379.22064 0 241700 -379.22065 -379.22065 0.72200533 0.042370872 -2.3971017 4.5207468 -379.22065 0 241800 -379.22065 -379.22065 0.25790908 -0.03787393 -0.91508438 1.7266856 -379.22065 0 241900 -379.22065 -379.22065 0.22356533 -0.025506258 0.56364606 0.13255618 -379.22065 0 241961 -379.22065 -379.22065 -0.0027923785 -0.0033254578 -0.0033629183 -0.0016887593 -379.22065 0 Loop time of 4.40053 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.219765498 -379.220652096 -379.220652096 Force two-norm initial, final = 0.655748 7.15104e-06 Force max component initial, final = 0.548203 2.96803e-06 Final line search alpha, max atom move = 1 2.96803e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5686 | 3.5686 | 3.5686 | 0.0 | 81.09 Neigh | 0.32755 | 0.32755 | 0.32755 | 0.0 | 7.44 Comm | 0.16265 | 0.16265 | 0.16265 | 0.0 | 3.70 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.03 Other | | 0.3404 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 241961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241961 -379.28152 -379.28152 -113.06911 393.63088 -176.19526 -556.64294 -379.28152 0 242000 -379.28246 -379.28246 12.601783 35.025153 41.630825 -38.85063 -379.28246 0 242100 -379.28258 -379.28258 -2.0284125 -6.0427042 -0.78146172 0.73892859 -379.28258 0 242200 -379.28258 -379.28258 0.10255632 0.1789089 -0.29493586 0.42369591 -379.28258 0 242300 -379.28258 -379.28258 0.23102169 0.11854341 0.27878032 0.29574133 -379.28258 0 242400 -379.28258 -379.28258 0.00099310212 0.0024153757 0.0031282939 -0.0025643633 -379.28258 0 242500 -379.28258 -379.28258 3.4844409e-05 1.5929108e-05 4.8456193e-05 4.0147927e-05 -379.28258 0 242600 -379.28258 -379.28258 4.1673041e-06 1.0681194e-05 7.0932748e-06 -5.2725565e-06 -379.28258 0 242604 -379.28258 -379.28258 4.5434634e-06 3.9896361e-06 5.2900327e-06 4.3507213e-06 -379.28258 0 Loop time of 5.91965 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 = -379.28151838 -379.282583166 -379.282583166 Force two-norm initial, final = 0.64148 7.08467e-09 Force max component initial, final = 0.491241 4.66844e-09 Final line search alpha, max atom move = 1 4.66844e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.702 | 4.702 | 4.702 | 0.0 | 79.43 Neigh | 0.52474 | 0.52474 | 0.52474 | 0.0 | 8.86 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 3.28 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.03 Other | | 0.4968 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 242604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242604 -379.35378 -379.35378 -179.88582 463.26014 -305.01391 -697.9037 -379.35378 0 242700 -379.35535 -379.35535 -2.4661548 -0.46940071 -0.63444947 -6.2946143 -379.35535 0 242800 -379.35538 -379.35538 1.2408922 0.88998527 0.77164806 2.0610432 -379.35538 0 242900 -379.35538 -379.35538 -0.2250598 -0.19610238 -0.15048396 -0.32859305 -379.35538 0 243000 -379.35538 -379.35538 -0.0040776503 -0.0014584471 -0.0066479166 -0.0041265873 -379.35538 0 243100 -379.35538 -379.35538 -2.6186724e-06 1.8620371e-05 -2.4220568e-05 -2.2558207e-06 -379.35538 0 243200 -379.35538 -379.35538 -1.8081649e-08 3.5163131e-08 -8.5015618e-08 -4.3924595e-09 -379.35538 0 243300 -379.35538 -379.35538 -2.4863244e-08 -3.3641219e-08 -3.7441239e-08 -3.5072754e-09 -379.35538 0 243360 -379.35538 -379.35538 -2.7994122e-10 -3.0365597e-09 -5.063751e-10 2.7031112e-09 -379.35538 0 Loop time of 6.69374 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.353775719 -379.355378587 -379.355378587 Force two-norm initial, final = 0.808951 3.99962e-12 Force max component initial, final = 0.615843 2.67847e-12 Final line search alpha, max atom move = 1 2.67847e-12 Iterations, force evaluations = 756 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7256 | 5.7256 | 5.7256 | 0.0 | 85.54 Neigh | 0.29537 | 0.29537 | 0.29537 | 0.0 | 4.41 Comm | 0.1777 | 0.1777 | 0.1777 | 0.0 | 2.65 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.27 Other | | 0.4768 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 243360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243360 -379.43046 -379.43046 -186.02727 525.68909 -353.46283 -730.30809 -379.43046 0 243400 -379.43203 -379.43203 56.099236 44.627849 11.515826 112.15403 -379.43203 0 243500 -379.43225 -379.43225 4.3939255 -2.5456367 4.7100266 11.017387 -379.43225 0 243600 -379.43226 -379.43226 0.87048696 -0.7211309 0.88228108 2.4503107 -379.43226 0 243700 -379.43226 -379.43226 0.88850302 0.76964299 0.084620355 1.8112457 -379.43226 0 243800 -379.43226 -379.43226 -0.049006278 -0.10322246 -0.032996047 -0.010800331 -379.43226 0 243900 -379.43226 -379.43226 0.00063648029 -0.001282478 0.0058857444 -0.0026938256 -379.43226 0 243925 -379.43226 -379.43226 0.0035052026 0.010772824 0.0070696777 -0.007326894 -379.43226 0 Loop time of 5.47752 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.430458647 -379.432260892 -379.432260892 Force two-norm initial, final = 0.87579 1.31895e-05 Force max component initial, final = 0.644341 9.50053e-06 Final line search alpha, max atom move = 1 9.50053e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1162 | 4.1162 | 4.1162 | 0.0 | 75.15 Neigh | 0.72682 | 0.72682 | 0.72682 | 0.0 | 13.27 Comm | 0.1889 | 0.1889 | 0.1889 | 0.0 | 3.45 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.02 Other | | 0.444 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 149 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243925 -379.50434 -379.50434 -84.797335 682.30785 -350.39307 -586.30678 -379.50434 0 244000 -379.50574 -379.50574 -23.135698 -67.608958 -51.151329 49.353194 -379.50574 0 244100 -379.50579 -379.50579 -3.4354624 -8.0958341 -8.9969871 6.786434 -379.50579 0 244200 -379.50579 -379.50579 -4.5084672 -4.0067596 -8.0285263 -1.4901157 -379.50579 0 244300 -379.50579 -379.50579 -0.26058542 0.98692937 -1.024458 -0.74422765 -379.50579 0 244400 -379.50579 -379.50579 -0.0042376146 -0.0085738776 -0.0063378698 0.0021989037 -379.50579 0 244500 -379.50579 -379.50579 -7.8238327e-05 -8.035375e-05 -2.0269412e-06 -0.00015233429 -379.50579 0 244600 -379.50579 -379.50579 -8.714389e-08 2.0642948e-07 5.2281435e-07 -9.906755e-07 -379.50579 0 244700 -379.50579 -379.50579 -9.0898615e-08 -9.7847126e-08 -5.7283886e-08 -1.1756483e-07 -379.50579 0 Loop time of 7.41875 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.504338813 -379.505794256 -379.505794256 Force two-norm initial, final = 0.87092 1.46359e-10 Force max component initial, final = 0.601898 1.03725e-10 Final line search alpha, max atom move = 1 1.03725e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.463 | 5.463 | 5.463 | 0.0 | 73.64 Neigh | 0.86366 | 0.86366 | 0.86366 | 0.0 | 11.64 Comm | 0.32129 | 0.32129 | 0.32129 | 0.0 | 4.33 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.02 Other | | 0.7688 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 244700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244700 -379.56606 -379.56606 -110.06384 551.26052 -390.0916 -491.36043 -379.56606 0 244800 -379.56711 -379.56711 23.708825 13.930171 11.849953 45.346351 -379.56711 0 244900 -379.56713 -379.56713 0.46208685 0.54411192 0.52961695 0.31253169 -379.56713 0 245000 -379.56713 -379.56713 0.018213666 -0.12176795 -0.084156104 0.26056505 -379.56713 0 245089 -379.56713 -379.56713 -0.040815404 -0.057507607 -0.033655083 -0.031283523 -379.56713 0 Loop time of 4.06154 on 1 procs for 389 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 = -379.566061947 -379.567125739 -379.567125739 Force two-norm initial, final = 0.752898 7.71247e-05 Force max component initial, final = 0.486258 5.07059e-05 Final line search alpha, max atom move = 1 5.07059e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0485 | 3.0485 | 3.0485 | 0.0 | 75.06 Neigh | 0.53239 | 0.53239 | 0.53239 | 0.0 | 13.11 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 4.48 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.02 Other | | 0.2979 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 132 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 : 245089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245089 -379.60631 -379.60631 -118.43394 483.28289 -436.93055 -401.65416 -379.60631 0 245100 -379.60678 -379.60678 206.93003 212.22882 133.59662 274.96464 -379.60678 0 245200 -379.60693 -379.60693 1.423855 0.83605071 1.8504011 1.5851131 -379.60693 0 245300 -379.60693 -379.60693 0.13618309 -0.52405223 1.0088023 -0.076200794 -379.60693 0 245400 -379.60693 -379.60693 -0.045307953 -0.19123082 0.064807131 -0.0095001657 -379.60693 0 245500 -379.60693 -379.60693 -0.00085899385 -0.00071650529 -0.00078834684 -0.0010721294 -379.60693 0 245524 -379.60693 -379.60693 1.3488522e-06 -0.00013338881 2.4075317e-05 0.00011336005 -379.60693 0 Loop time of 4.01716 on 1 procs for 435 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 = -379.606305627 -379.606930834 -379.606930834 Force two-norm initial, final = 0.683398 3.12885e-07 Force max component initial, final = 0.426258 1.17604e-07 Final line search alpha, max atom move = 1 1.17604e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2977 | 3.2977 | 3.2977 | 0.0 | 82.09 Neigh | 0.24483 | 0.24483 | 0.24483 | 0.0 | 6.09 Comm | 0.094467 | 0.094467 | 0.094467 | 0.0 | 2.35 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.02 Other | | 0.379 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 245524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245524 -379.6164 -379.6164 -39.87587 425.70503 -408.87093 -136.46171 -379.6164 0 245600 -379.61658 -379.61658 5.0699392 5.9504616 -2.7831468 12.042503 -379.61658 0 245700 -379.61659 -379.61659 4.5540613 1.9567882 6.1335359 5.5718597 -379.61659 0 245800 -379.61659 -379.61659 0.44887408 0.91300891 0.75949607 -0.32588275 -379.61659 0 245900 -379.61659 -379.61659 0.05136619 0.20096096 -0.21498946 0.16812707 -379.61659 0 245973 -379.61659 -379.61659 0.0036989182 -0.0017439652 0.012183053 0.00065766735 -379.61659 0 Loop time of 3.93298 on 1 procs for 449 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 = -379.616401932 -379.616589703 -379.616589703 Force two-norm initial, final = 0.535891 1.09371e-05 Force max component initial, final = 0.375439 1.07467e-05 Final line search alpha, max atom move = 1 1.07467e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3341 | 3.3341 | 3.3341 | 0.0 | 84.77 Neigh | 0.10014 | 0.10014 | 0.10014 | 0.0 | 2.55 Comm | 0.042702 | 0.042702 | 0.042702 | 0.0 | 1.09 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.44 Other | | 0.4386 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 245973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245973 -379.59087 -379.59087 70.94895 305.42061 -323.13944 230.56567 -379.59087 0 246000 -379.59116 -379.59116 28.635202 -4.4704954 62.990514 27.385588 -379.59116 0 246100 -379.59119 -379.59119 -6.6315115 -2.0280176 -8.2710181 -9.5954988 -379.59119 0 246200 -379.59119 -379.59119 -2.3175056 -4.5627861 1.9563427 -4.3460732 -379.59119 0 246300 -379.59119 -379.59119 -0.48119017 0.80856368 -1.147476 -1.1046582 -379.59119 0 246400 -379.59119 -379.59119 -0.014841271 -0.0069099672 -0.021331775 -0.016282071 -379.59119 0 246500 -379.59119 -379.59119 -0.0034631687 -0.026397318 0.016372077 -0.00036426487 -379.59119 0 246584 -379.59119 -379.59119 -0.0029415988 -0.0027835546 -0.0030371377 -0.0030041043 -379.59119 0 Loop time of 5.38707 on 1 procs for 611 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.590866382 -379.591193525 -379.591193525 Force two-norm initial, final = 0.447551 4.5183e-06 Force max component initial, final = 0.284975 2.67918e-06 Final line search alpha, max atom move = 1 2.67918e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5907 | 4.5907 | 4.5907 | 0.0 | 85.22 Neigh | 0.1165 | 0.1165 | 0.1165 | 0.0 | 2.16 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 2.25 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.02 Other | | 0.5572 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246584 -379.52878 -379.52878 112.14594 85.231553 -304.28202 555.48827 -379.52878 0 246600 -379.5297 -379.5297 25.538018 18.414856 45.467417 12.731782 -379.5297 0 246700 -379.52986 -379.52986 -5.9974679 -31.408052 -29.292453 42.708101 -379.52986 0 246800 -379.52988 -379.52988 0.60604932 -2.0027296 -0.79644852 4.617326 -379.52988 0 246900 -379.52988 -379.52988 -1.1231633 -0.80451233 -2.1611018 -0.40387593 -379.52988 0 246990 -379.52988 -379.52988 0.071932923 0.0092920056 0.080798242 0.12570852 -379.52988 0 Loop time of 4.13966 on 1 procs for 406 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 = -379.528777355 -379.529882984 -379.529882984 Force two-norm initial, final = 0.587273 0.000146949 Force max component initial, final = 0.489927 0.000110859 Final line search alpha, max atom move = 1 0.000110859 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0666 | 3.0666 | 3.0666 | 0.0 | 74.08 Neigh | 0.62605 | 0.62605 | 0.62605 | 0.0 | 15.12 Comm | 0.21947 | 0.21947 | 0.21947 | 0.0 | 5.30 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.02 Other | | 0.2265 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 137 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 : 246990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246990 -379.43154 -379.43154 225.40003 14.044778 -270.96979 933.12512 -379.43154 0 247000 -379.43372 -379.43372 77.948046 147.57097 -136.80737 223.08054 -379.43372 0 247100 -379.43431 -379.43431 36.238398 51.550811 -2.3243419 59.488725 -379.43431 0 247200 -379.43432 -379.43432 -3.2800792 -2.9252458 -3.1194435 -3.7955483 -379.43432 0 247300 -379.43432 -379.43432 -0.12840316 0.44551524 0.12793885 -0.95866357 -379.43432 0 247400 -379.43432 -379.43432 0.044705293 0.59445792 0.14939277 -0.60973481 -379.43432 0 247500 -379.43432 -379.43432 0.0045839699 -0.033920356 0.041703846 0.0059684192 -379.43432 0 247600 -379.43432 -379.43432 0.0037756858 0.004542851 0.0023823423 0.004401864 -379.43432 0 247700 -379.43432 -379.43432 3.19243e-05 0.0012854876 0.0023217355 -0.0035114502 -379.43432 0 247800 -379.43432 -379.43432 -2.6810342e-08 -4.1863676e-08 -2.3020765e-08 -1.5546585e-08 -379.43432 0 247846 -379.43432 -379.43432 -6.7005212e-09 -2.4707437e-09 5.0526525e-09 -2.2683472e-08 -379.43432 0 Loop time of 7.74539 on 1 procs for 856 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 = -379.431541527 -379.434322338 -379.434322338 Force two-norm initial, final = 0.89594 2.26673e-11 Force max component initial, final = 0.823066 2.00051e-11 Final line search alpha, max atom move = 1 2.00051e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2232 | 6.2232 | 6.2232 | 0.0 | 80.35 Neigh | 0.53613 | 0.53613 | 0.53613 | 0.0 | 6.92 Comm | 0.25416 | 0.25416 | 0.25416 | 0.0 | 3.28 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.25 Other | | 0.7122 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 247846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247846 -379.30517 -379.30517 236.95489 -216.34321 -227.22027 1154.4282 -379.30517 0 247900 -379.30937 -379.30937 230.57781 183.78139 284.04285 223.90918 -379.30937 0 248000 -379.30951 -379.30951 11.820325 9.2727017 12.249769 13.938504 -379.30951 0 248100 -379.30952 -379.30952 -0.17825809 0.46585963 0.48914329 -1.4897772 -379.30952 0 248200 -379.30952 -379.30952 -0.78092878 -0.71451873 -0.82617683 -0.80209079 -379.30952 0 248300 -379.30952 -379.30952 -0.044592805 -0.55282546 0.40978149 0.0092655485 -379.30952 0 248400 -379.30952 -379.30952 -0.0023044338 -0.011471689 0.00921084 -0.004652452 -379.30952 0 248500 -379.30952 -379.30952 -2.7004512e-05 -4.1687547e-05 -4.0608881e-05 1.282893e-06 -379.30952 0 248600 -379.30952 -379.30952 7.9154054e-07 1.4637905e-06 2.8576413e-07 6.25067e-07 -379.30952 0 248700 -379.30952 -379.30952 1.0922723e-09 -2.2630978e-09 -3.3241966e-09 8.8641115e-09 -379.30952 0 248727 -379.30952 -379.30952 -2.2243935e-08 -2.2135531e-08 -2.2659524e-09 -4.2330322e-08 -379.30952 0 Loop time of 8.32305 on 1 procs for 881 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 = -379.305170973 -379.309517862 -379.309517862 Force two-norm initial, final = 1.10697 4.29196e-11 Force max component initial, final = 1.01845 3.73366e-11 Final line search alpha, max atom move = 1 3.73366e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5748 | 6.5748 | 6.5748 | 0.0 | 79.00 Neigh | 0.73391 | 0.73391 | 0.73391 | 0.0 | 8.82 Comm | 0.3288 | 0.3288 | 0.3288 | 0.0 | 3.95 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.02 Other | | 0.6832 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248727 -379.15892 -379.15892 350.77099 -325.11737 -170.61127 1548.0416 -379.15892 0 248800 -379.16518 -379.16518 10.93733 -5.4171988 -11.006915 49.236104 -379.16518 0 248900 -379.16537 -379.16537 7.3883462 12.266402 27.08199 -17.183354 -379.16537 0 249000 -379.16541 -379.16541 0.55350523 -3.7794843 0.89010465 4.5498954 -379.16541 0 249100 -379.16541 -379.16541 0.44032059 0.80437982 0.32463585 0.19194609 -379.16541 0 249200 -379.16541 -379.16541 0.0064269138 0.0037059203 0.028876041 -0.01330122 -379.16541 0 249300 -379.16541 -379.16541 0.0024478994 0.0013195639 0.0052593374 0.00076479689 -379.16541 0 249400 -379.16541 -379.16541 0.00051127293 0.00037345453 0.00069986213 0.00046050214 -379.16541 0 249500 -379.16541 -379.16541 -2.6216433e-08 -1.1659973e-07 -2.7914212e-07 3.1709255e-07 -379.16541 0 249600 -379.16541 -379.16541 -3.1476961e-09 1.0003076e-08 8.9775491e-09 -2.8423714e-08 -379.16541 0 249645 -379.16541 -379.16541 1.6722203e-11 -1.3190239e-08 -2.9352842e-09 1.617569e-08 -379.16541 0 Loop time of 8.76806 on 1 procs for 918 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 = -379.15891608 -379.165411783 -379.165411783 Force two-norm initial, final = 1.45845 2.3407e-11 Force max component initial, final = 1.36596 1.42699e-11 Final line search alpha, max atom move = 1 1.42699e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8936 | 6.8936 | 6.8936 | 0.0 | 78.62 Neigh | 0.86644 | 0.86644 | 0.86644 | 0.0 | 9.88 Comm | 0.34623 | 0.34623 | 0.34623 | 0.0 | 3.95 Output | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.19 Modify | 0.002018 | 0.002018 | 0.002018 | 0.0 | 0.02 Other | | 0.643 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 186 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 : 249645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249645 -379.00527 -379.00527 370.99054 -350.24348 -121.01867 1584.2338 -379.00527 0 249700 -379.01252 -379.01252 -33.44664 -107.72802 33.487405 -26.099303 -379.01252 0 249800 -379.01292 -379.01292 9.706349 18.939923 -0.27062543 10.449749 -379.01292 0 249900 -379.01293 -379.01293 0.99078585 -1.2370045 1.649111 2.5602511 -379.01293 0 250000 -379.01293 -379.01293 -1.0643536 -1.3254384 -1.2200351 -0.64758734 -379.01293 0 250100 -379.01293 -379.01293 0.077752398 -0.056899023 -0.097037026 0.38719324 -379.01293 0 250200 -379.01293 -379.01293 0.0060587329 0.0098664447 -0.00053948863 0.0088492427 -379.01293 0 250231 -379.01293 -379.01293 -0.00065137312 -0.00089689416 -0.00025944909 -0.0007977761 -379.01293 0 Loop time of 5.69303 on 1 procs for 586 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 = -379.005273499 -379.012928045 -379.012928045 Force two-norm initial, final = 1.49623 1.52912e-06 Force max component initial, final = 1.3983 7.92106e-07 Final line search alpha, max atom move = 1 7.92106e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3666 | 4.3666 | 4.3666 | 0.0 | 76.70 Neigh | 0.54271 | 0.54271 | 0.54271 | 0.0 | 9.53 Comm | 0.24652 | 0.24652 | 0.24652 | 0.0 | 4.33 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.02 Other | | 0.5356 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 133 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 : 250231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250231 -378.85485 -378.85485 344.60307 -410.76579 -83.642782 1528.2178 -378.85485 0 250300 -378.86169 -378.86169 -17.292975 -24.961436 -12.183367 -14.734122 -378.86169 0 250400 -378.86179 -378.86179 -5.5722798 -4.0669544 -3.0011834 -9.6487014 -378.86179 0 250500 -378.86181 -378.86181 -2.3239895 1.4853507 -4.7407152 -3.7166039 -378.86181 0 250600 -378.86181 -378.86181 -0.86843772 -0.62238052 -0.98218393 -1.0007487 -378.86181 0 250700 -378.86181 -378.86181 -0.00032696321 -0.011038865 -0.034637061 0.044695037 -378.86181 0 250800 -378.86181 -378.86181 -0.0017461622 -0.0012172988 -0.0028132451 -0.0012079427 -378.86181 0 250900 -378.86181 -378.86181 -5.5689791e-05 5.5534474e-05 -4.1265205e-05 -0.00018133864 -378.86181 0 251000 -378.86181 -378.86181 1.5063114e-07 8.4064129e-08 1.6605151e-07 2.0177777e-07 -378.86181 0 251073 -378.86181 -378.86181 -7.9402291e-09 -2.37039e-09 -1.3619826e-08 -7.8304708e-09 -378.86181 0 Loop time of 7.80878 on 1 procs for 842 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 = -378.854850442 -378.861806157 -378.861806157 Force two-norm initial, final = 1.46106 1.86408e-11 Force max component initial, final = 1.34938 1.20292e-11 Final line search alpha, max atom move = 1 1.20292e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1593 | 6.1593 | 6.1593 | 0.0 | 78.88 Neigh | 0.68904 | 0.68904 | 0.68904 | 0.0 | 8.82 Comm | 0.28576 | 0.28576 | 0.28576 | 0.0 | 3.66 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.03 Other | | 0.6724 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 126 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 : 251073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251073 -378.71165 -378.71165 284.94111 -508.17314 -55.674517 1418.671 -378.71165 0 251100 -378.71712 -378.71712 4.3444259 45.359248 -22.833408 -9.4925619 -378.71712 0 251200 -378.71756 -378.71756 15.885053 25.493023 14.558006 7.6041281 -378.71756 0 251300 -378.71757 -378.71757 -3.2515749 -5.363528 -3.8438263 -0.54737043 -378.71757 0 251400 -378.71757 -378.71757 0.4387152 1.9563493 1.1595911 -1.7997948 -378.71757 0 251500 -378.71757 -378.71757 -0.36790905 -0.61727018 -0.62480147 0.13834449 -378.71757 0 251600 -378.71757 -378.71757 -0.0067223654 -0.0037373334 -0.0072092968 -0.009220466 -378.71757 0 251700 -378.71757 -378.71757 -8.7961522e-05 0.00030341651 0.0011175468 -0.0016848479 -378.71757 0 251800 -378.71757 -378.71757 -1.0032006e-07 2.9034321e-06 -2.1258191e-06 -1.0785732e-06 -378.71757 0 251858 -378.71757 -378.71757 -6.0057388e-09 1.3753951e-09 4.0555523e-09 -2.3448164e-08 -378.71757 0 Loop time of 7.42188 on 1 procs for 785 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 = -378.711646822 -378.717571366 -378.717571366 Force two-norm initial, final = 1.3901 3.93387e-11 Force max component initial, final = 1.25308 2.07077e-11 Final line search alpha, max atom move = 1 2.07077e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9102 | 5.9102 | 5.9102 | 0.0 | 79.63 Neigh | 0.7405 | 0.7405 | 0.7405 | 0.0 | 9.98 Comm | 0.20086 | 0.20086 | 0.20086 | 0.0 | 2.71 Output | 0.01663 | 0.01663 | 0.01663 | 0.0 | 0.22 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.02 Other | | 0.552 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 154 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 : 251858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251858 -378.58066 -378.58066 309.93524 -375.47431 -24.167172 1329.4472 -378.58066 0 251900 -378.58537 -378.58537 101.24101 81.962874 6.5082051 215.25195 -378.58537 0 252000 -378.58572 -378.58572 3.3483026 4.4609102 3.3629135 2.221084 -378.58572 0 252100 -378.58572 -378.58572 -1.6951036 -1.1627366 -3.2220648 -0.7005095 -378.58572 0 252200 -378.58572 -378.58572 -1.7327577 -0.83547129 -1.1674054 -3.1953963 -378.58572 0 252300 -378.58572 -378.58572 0.30077145 0.47572954 0.14908903 0.27749579 -378.58572 0 252400 -378.58572 -378.58572 0.072006671 0.23251105 0.020527651 -0.037018685 -378.58572 0 252500 -378.58572 -378.58572 0.00041000494 0.0002182851 0.00015633742 0.00085539231 -378.58572 0 252570 -378.58572 -378.58572 3.3289383e-05 3.0296834e-05 3.4217417e-05 3.5353897e-05 -378.58572 0 Loop time of 6.54521 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 = -378.580659408 -378.585720476 -378.585720476 Force two-norm initial, final = 1.2751 2.7507e-07 Force max component initial, final = 1.17458 5.2658e-08 Final line search alpha, max atom move = 1 5.2658e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4051 | 5.4051 | 5.4051 | 0.0 | 82.58 Neigh | 0.44626 | 0.44626 | 0.44626 | 0.0 | 6.82 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 1.73 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.02 Other | | 0.5784 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 252570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252570 -378.46668 -378.46668 254.37902 -387.14738 -14.944627 1165.2291 -378.46668 0 252600 -378.46994 -378.46994 85.538165 -10.940168 79.028446 188.52622 -378.46994 0 252700 -378.47053 -378.47053 -65.762855 -34.076633 -89.204273 -74.007657 -378.47053 0 252800 -378.47055 -378.47055 -0.052584777 -0.51967022 -0.23305625 0.59497214 -378.47055 0 252900 -378.47055 -378.47055 -0.15247243 2.2455692 -1.2002678 -1.5027187 -378.47055 0 253000 -378.47055 -378.47055 -0.039685473 -0.1211388 -0.024355738 0.026438123 -378.47055 0 253100 -378.47055 -378.47055 0.076432344 0.11111897 -0.037962534 0.15614059 -378.47055 0 253200 -378.47055 -378.47055 -0.026687069 0.054112627 -0.028962958 -0.10521088 -378.47055 0 253300 -378.47055 -378.47055 0.0027240544 0.0069135277 -0.010105977 0.011364612 -378.47055 0 253400 -378.47055 -378.47055 1.6129334e-05 5.0617811e-07 3.0330952e-05 1.7550871e-05 -378.47055 0 253500 -378.47055 -378.47055 1.161486e-08 2.659571e-08 -4.121029e-08 4.9459161e-08 -378.47055 0 253600 -378.47055 -378.47055 1.9965975e-09 -1.1995977e-11 -1.835457e-09 7.8372454e-09 -378.47055 0 253662 -378.47055 -378.47055 2.2588995e-09 -3.7677629e-09 2.5680731e-09 7.9763883e-09 -378.47055 0 Loop time of 10.0431 on 1 procs for 1092 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 = -378.466682328 -378.470549753 -378.470549753 Force two-norm initial, final = 1.1312 8.2789e-12 Force max component initial, final = 1.02978 7.04853e-12 Final line search alpha, max atom move = 1 7.04853e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2353 | 8.2353 | 8.2353 | 0.0 | 82.00 Neigh | 0.842 | 0.842 | 0.842 | 0.0 | 8.38 Comm | 0.24403 | 0.24403 | 0.24403 | 0.0 | 2.43 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.018806 | 0.018806 | 0.018806 | 0.0 | 0.19 Other | | 0.7025 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 168 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253662 -378.37332 -378.37332 331.91853 -283.62244 152.8601 1126.5179 -378.37332 0 253700 -378.37614 -378.37614 87.30906 117.54826 203.02709 -58.648173 -378.37614 0 253800 -378.37642 -378.37642 18.44881 30.976011 8.6753652 15.695055 -378.37642 0 253900 -378.37643 -378.37643 0.58722678 -7.119833 1.8780142 7.0034992 -378.37643 0 254000 -378.37643 -378.37643 -0.49757354 0.092700333 -1.6351721 0.049751099 -378.37643 0 254100 -378.37643 -378.37643 0.007686654 0.017262081 0.0050470956 0.0007507852 -378.37643 0 254200 -378.37643 -378.37643 0.0040420686 0.015243311 -0.0023387247 -0.00077838079 -378.37643 0 254300 -378.37643 -378.37643 3.6651531e-05 8.1670965e-05 -1.233697e-05 4.0620598e-05 -378.37643 0 254302 -378.37643 -378.37643 1.4859355e-05 -6.0249153e-06 2.0415431e-05 3.0187548e-05 -378.37643 0 Loop time of 5.87963 on 1 procs for 640 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 = -378.373315117 -378.3764314 -378.3764314 Force two-norm initial, final = 1.07186 3.82024e-08 Force max component initial, final = 0.995834 2.6685e-08 Final line search alpha, max atom move = 1 2.6685e-08 Iterations, force evaluations = 640 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8892 | 4.8892 | 4.8892 | 0.0 | 83.15 Neigh | 0.43063 | 0.43063 | 0.43063 | 0.0 | 7.32 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 2.12 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.02 Other | | 0.4334 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 254302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254302 -378.30313 -378.30313 215.03784 -268.65744 37.812057 875.95891 -378.30313 0 254400 -378.30486 -378.30486 -26.742056 7.0551752 -2.3313597 -84.949983 -378.30486 0 254500 -378.30491 -378.30491 -4.3254685 0.57051909 1.3796892 -14.926614 -378.30491 0 254600 -378.30492 -378.30492 0.39445803 -0.8948042 2.3570037 -0.27882538 -378.30492 0 254700 -378.30492 -378.30492 -0.18637902 -0.023010859 -0.47060235 -0.065523848 -378.30492 0 254800 -378.30492 -378.30492 0.050956209 0.16938299 -0.0066487511 -0.0098656106 -378.30492 0 254900 -378.30492 -378.30492 -0.00087075684 -0.0032177219 -0.00014409052 0.0007495419 -378.30492 0 255000 -378.30492 -378.30492 4.5048779e-05 6.6361112e-05 -0.00048684687 0.00055563209 -378.30492 0 255092 -378.30492 -378.30492 3.0127155e-08 1.4358285e-06 -1.7389031e-06 3.9345606e-07 -378.30492 0 Loop time of 8.46245 on 1 procs for 790 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 = -378.303131272 -378.304921421 -378.304921421 Force two-norm initial, final = 0.83702 2.05284e-09 Force max component initial, final = 0.774588 1.53789e-09 Final line search alpha, max atom move = 1 1.53789e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0655 | 6.0655 | 6.0655 | 0.0 | 71.68 Neigh | 1.6009 | 1.6009 | 1.6009 | 0.0 | 18.92 Comm | 0.22171 | 0.22171 | 0.22171 | 0.0 | 2.62 Output | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.01 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.02 Other | | 0.5714 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 352 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255092 -378.2555 -378.2555 51.019918 -205.26593 -3.432815 361.7585 -378.2555 0 255100 -378.2559 -378.2559 -30.3523 9.6869205 -28.209821 -72.534 -378.2559 0 255200 -378.25609 -378.25609 10.105061 14.04721 7.8552224 8.4127505 -378.25609 0 255300 -378.25609 -378.25609 1.9307639 2.1762802 2.28058 1.3354315 -378.25609 0 255400 -378.25609 -378.25609 -0.22145277 -1.2276378 0.073645954 0.48963358 -378.25609 0 255500 -378.25609 -378.25609 0.19442102 0.20755409 0.298328 0.077380968 -378.25609 0 255600 -378.25609 -378.25609 0.13347079 0.067544866 0.11799069 0.21487682 -378.25609 0 255700 -378.25609 -378.25609 0.0085562051 -0.032506429 -0.010392226 0.068567271 -378.25609 0 255756 -378.25609 -378.25609 -0.017996111 0.016188776 0.038079206 -0.10825632 -378.25609 0 Loop time of 5.84521 on 1 procs for 664 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 = -378.255502131 -378.256094726 -378.256094726 Force two-norm initial, final = 0.389431 0.00010707 Force max component initial, final = 0.319958 9.57441e-05 Final line search alpha, max atom move = 1 9.57441e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9501 | 4.9501 | 4.9501 | 0.0 | 84.69 Neigh | 0.18654 | 0.18654 | 0.18654 | 0.0 | 3.19 Comm | 0.15423 | 0.15423 | 0.15423 | 0.0 | 2.64 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.02 Other | | 0.5526 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255756 -378.23117 -378.23117 74.294557 -55.014076 36.773903 241.12384 -378.23117 0 255800 -378.23134 -378.23134 -2.4434654 -10.23993 -0.71613846 3.6256719 -378.23134 0 255900 -378.23136 -378.23136 0.0052650705 2.2966846 1.1725473 -3.4534367 -378.23136 0 256000 -378.23136 -378.23136 1.0050409 0.50706685 1.8210015 0.68705445 -378.23136 0 256100 -378.23136 -378.23136 -0.032970512 -0.22775883 0.77194228 -0.64309499 -378.23136 0 256200 -378.23136 -378.23136 -0.064160514 -0.063577487 -0.1165537 -0.012350352 -378.23136 0 256300 -378.23136 -378.23136 -0.00061237714 0.0020699319 0.0010830708 -0.0049901341 -378.23136 0 256400 -378.23136 -378.23136 -4.3672619e-05 -3.3819057e-05 -8.3977848e-05 -1.322095e-05 -378.23136 0 256500 -378.23136 -378.23136 3.5299423e-07 5.6726838e-07 4.8306309e-07 8.6512247e-09 -378.23136 0 256600 -378.23136 -378.23136 -8.6376769e-09 -3.258768e-08 3.9034317e-08 -3.2359668e-08 -378.23136 0 256661 -378.23136 -378.23136 -6.0835979e-10 1.1586903e-08 -7.3410219e-09 -6.0709607e-09 -378.23136 0 Loop time of 7.92966 on 1 procs for 905 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 = -378.231169178 -378.231355792 -378.231355792 Force two-norm initial, final = 0.232149 1.34118e-11 Force max component initial, final = 0.213276 1.02496e-11 Final line search alpha, max atom move = 1 1.02496e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9108 | 6.9108 | 6.9108 | 0.0 | 87.15 Neigh | 0.20023 | 0.20023 | 0.20023 | 0.0 | 2.53 Comm | 0.20604 | 0.20604 | 0.20604 | 0.0 | 2.60 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.21 Modify | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 0.03 Other | | 0.5936 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 256661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256661 -378.23126 -378.23126 1.6458839 46.400606 36.535322 -77.998276 -378.23126 0 256700 -378.23128 -378.23128 -8.2102629 -7.3195254 -15.274559 -2.0367044 -378.23128 0 256800 -378.23128 -378.23128 0.10453528 -0.070420506 0.17072916 0.21329719 -378.23128 0 256900 -378.23128 -378.23128 0.007677672 -0.0062738733 0.010335857 0.018971032 -378.23128 0 257000 -378.23128 -378.23128 -0.00042352662 -0.0004554177 -0.00082376683 8.604668e-06 -378.23128 0 257035 -378.23128 -378.23128 -0.00079778345 -0.00080038236 -0.00079799341 -0.00079497457 -378.23128 0 Loop time of 3.23371 on 1 procs for 374 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.231261662 -378.231280326 -378.231280326 Force two-norm initial, final = 0.0890175 1.23087e-06 Force max component initial, final = 0.068995 7.07982e-07 Final line search alpha, max atom move = 1 7.07982e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8791 | 2.8791 | 2.8791 | 0.0 | 89.03 Neigh | 0.075888 | 0.075888 | 0.075888 | 0.0 | 2.35 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 3.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.03 Other | | 0.1723 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 257035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257035 -378.25544 -378.25544 -69.787002 112.8689 -0.11426531 -322.11564 -378.25544 0 257100 -378.25568 -378.25568 27.601935 32.274686 40.182642 10.348479 -378.25568 0 257200 -378.25568 -378.25568 -0.3510739 -0.026739132 -0.5221512 -0.50433137 -378.25568 0 257300 -378.25568 -378.25568 0.12445664 0.11145219 0.031828659 0.23008907 -378.25568 0 257400 -378.25568 -378.25568 0.00027816194 0.00022638278 0.00023912727 0.00036897576 -378.25568 0 257500 -378.25568 -378.25568 -8.6223483e-08 -8.9743356e-08 -8.2993141e-08 -8.5933953e-08 -378.25568 0 257545 -378.25568 -378.25568 6.0840844e-09 7.5466284e-08 -5.0929443e-08 -6.2845879e-09 -378.25568 0 Loop time of 4.51259 on 1 procs for 510 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 = -378.255443825 -378.255682504 -378.255682504 Force two-norm initial, final = 0.310368 8.34182e-11 Force max component initial, final = 0.284934 6.67477e-11 Final line search alpha, max atom move = 1 6.67477e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6516 | 3.6516 | 3.6516 | 0.0 | 80.92 Neigh | 0.23515 | 0.23515 | 0.23515 | 0.0 | 5.21 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 4.05 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.03 Other | | 0.4419 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 257545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257545 -378.30387 -378.30387 -93.737848 143.89454 70.71772 -495.82581 -378.30387 0 257600 -378.30454 -378.30454 91.93016 104.78661 130.9118 40.092065 -378.30454 0 257700 -378.30458 -378.30458 -0.88307782 -1.1246706 -0.73067752 -0.79388538 -378.30458 0 257800 -378.30458 -378.30458 0.17521877 1.4871275 -1.8976499 0.93617872 -378.30458 0 257900 -378.30458 -378.30458 0.022509943 0.020202936 0.025197913 0.022128981 -378.30458 0 257948 -378.30458 -378.30458 -5.0119853e-06 -0.0039464065 0.0032655829 0.00066578768 -378.30458 0 Loop time of 3.99121 on 1 procs for 403 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 = -378.303867956 -378.30458342 -378.30458342 Force two-norm initial, final = 0.480169 4.82016e-06 Force max component initial, final = 0.438562 3.49014e-06 Final line search alpha, max atom move = 1 3.49014e-06 Iterations, force evaluations = 403 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0223 | 3.0223 | 3.0223 | 0.0 | 75.72 Neigh | 0.44909 | 0.44909 | 0.44909 | 0.0 | 11.25 Comm | 0.096716 | 0.096716 | 0.096716 | 0.0 | 2.42 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.02 Other | | 0.4221 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 257948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257948 -378.37599 -378.37599 -163.59459 203.45193 36.769696 -731.00541 -378.37599 0 258000 -378.3775 -378.3775 -24.71208 -17.136507 -51.154369 -5.8453628 -378.3775 0 258100 -378.37755 -378.37755 1.8956169 2.3624696 -0.55211804 3.8764993 -378.37755 0 258200 -378.37755 -378.37755 1.6366473 -3.100131 3.2104294 4.7996436 -378.37755 0 258300 -378.37755 -378.37755 0.085724205 -0.013043719 -0.040279111 0.31049544 -378.37755 0 258400 -378.37755 -378.37755 0.1371049 0.37511532 0.26717437 -0.23097499 -378.37755 0 258490 -378.37755 -378.37755 -0.025349239 -0.060293778 -0.026715981 0.010962042 -378.37755 0 Loop time of 4.97655 on 1 procs for 542 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 = -378.37598648 -378.377550273 -378.377550273 Force two-norm initial, final = 0.700316 5.9323e-05 Force max component initial, final = 0.646516 5.33118e-05 Final line search alpha, max atom move = 1 5.33118e-05 Iterations, force evaluations = 542 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0495 | 4.0495 | 4.0495 | 0.0 | 81.37 Neigh | 0.30198 | 0.30198 | 0.30198 | 0.0 | 6.07 Comm | 0.24045 | 0.24045 | 0.24045 | 0.0 | 4.83 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.02 Other | | 0.3832 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 258490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258490 -378.47171 -378.47171 -280.67112 230.99916 -63.650572 -1009.362 -378.47171 0 258500 -378.47364 -378.47364 -72.145008 -47.029349 -67.730349 -101.67533 -378.47364 0 258600 -378.4746 -378.4746 84.662658 171.25205 70.587984 12.147937 -378.4746 0 258700 -378.47462 -378.47462 -2.4287997 -0.56420808 -0.055880821 -6.6663102 -378.47462 0 258800 -378.47462 -378.47462 0.44619391 0.95455781 -0.32985401 0.71387794 -378.47462 0 258900 -378.47462 -378.47462 0.079496442 -0.10427694 -0.12771865 0.47048492 -378.47462 0 259000 -378.47462 -378.47462 0.030680434 0.053260129 0.09994597 -0.061164796 -378.47462 0 259100 -378.47462 -378.47462 0.012757921 -0.018541398 -0.0010926457 0.057907808 -378.47462 0 259200 -378.47462 -378.47462 -8.7472344e-05 -0.0001011408 -0.00015019568 -1.1080554e-05 -378.47462 0 259279 -378.47462 -378.47462 -5.904525e-07 -6.5922182e-06 5.4972873e-06 -6.7642655e-07 -378.47462 0 Loop time of 7.16729 on 1 procs for 789 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.471711864 -378.474616657 -378.474616657 Force two-norm initial, final = 0.95375 9.57339e-09 Force max component initial, final = 0.892535 5.82693e-09 Final line search alpha, max atom move = 1 5.82693e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.865 | 5.865 | 5.865 | 0.0 | 81.83 Neigh | 0.46457 | 0.46457 | 0.46457 | 0.0 | 6.48 Comm | 0.25224 | 0.25224 | 0.25224 | 0.0 | 3.52 Output | 0.032985 | 0.032985 | 0.032985 | 0.0 | 0.46 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.02 Other | | 0.5509 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259279 -378.58945 -378.58945 -297.96372 287.22305 1.347146 -1182.4614 -378.58945 0 259300 -378.59282 -378.59282 -114.31235 -113.60235 -44.693283 -184.64143 -378.59282 0 259400 -378.59341 -378.59341 23.060128 34.344609 33.95858 0.87719582 -378.59341 0 259500 -378.59345 -378.59345 5.230896 13.105505 12.283243 -9.6960597 -378.59345 0 259600 -378.59345 -378.59345 2.0693907 0.4472601 2.588839 3.1720729 -378.59345 0 259700 -378.59345 -378.59345 -0.39839113 -0.2943423 -0.35672812 -0.54410296 -378.59345 0 259800 -378.59345 -378.59345 -0.03332554 -0.029229917 -0.086214779 0.015468075 -378.59345 0 259900 -378.59345 -378.59345 -0.00099844056 -0.00081910704 -0.0069217328 0.0047455182 -378.59345 0 260000 -378.59345 -378.59345 -2.3763687e-05 0.00034903899 -0.00048465966 6.4329606e-05 -378.59345 0 260049 -378.59345 -378.59345 -4.4751747e-07 7.9899055e-06 -9.9209097e-06 5.8845176e-07 -378.59345 0 Loop time of 7.91583 on 1 procs for 770 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 = -378.589450198 -378.593454412 -378.593454412 Force two-norm initial, final = 1.11902 1.22141e-08 Force max component initial, final = 1.0453 8.7681e-09 Final line search alpha, max atom move = 1 8.7681e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.531 | 5.531 | 5.531 | 0.0 | 69.87 Neigh | 1.3129 | 1.3129 | 1.3129 | 0.0 | 16.59 Comm | 0.42228 | 0.42228 | 0.42228 | 0.0 | 5.33 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.02 Other | | 0.6477 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 294 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260049 -378.72426 -378.72426 -303.73552 338.76015 18.573577 -1268.5403 -378.72426 0 260100 -378.72885 -378.72885 -10.627928 -8.3526167 23.741633 -47.272801 -378.72885 0 260200 -378.72917 -378.72917 8.4745669 1.8804026 1.8911251 21.652173 -378.72917 0 260300 -378.72922 -378.72922 -4.010273 -5.0692075 -5.0627833 -1.8988283 -378.72922 0 260400 -378.72922 -378.72922 0.066285737 -0.13620404 0.50223791 -0.16717666 -378.72922 0 260482 -378.72922 -378.72922 0.0023186191 -0.026864144 0.04623951 -0.012419509 -378.72922 0 Loop time of 4.83403 on 1 procs for 433 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 = -378.724262122 -378.729219698 -378.729219698 Force two-norm initial, final = 1.2113 4.88462e-05 Force max component initial, final = 1.12107 4.08547e-05 Final line search alpha, max atom move = 1 4.08547e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3715 | 3.3715 | 3.3715 | 0.0 | 69.75 Neigh | 0.95282 | 0.95282 | 0.95282 | 0.0 | 19.71 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 3.24 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.02 Other | | 0.3521 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 242 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260482 -378.87144 -378.87144 -276.18042 464.57995 49.322365 -1342.4436 -378.87144 0 260500 -378.87601 -378.87601 -135.26756 -174.36941 -124.79366 -106.63961 -378.87601 0 260600 -378.87707 -378.87707 -7.1337949 -53.613088 -59.48783 91.699534 -378.87707 0 260700 -378.87717 -378.87717 -7.5272063 -11.61258 -0.635607 -10.333432 -378.87717 0 260800 -378.87717 -378.87717 0.12730321 -0.049649368 -0.025035034 0.45659404 -378.87717 0 260900 -378.87717 -378.87717 0.28323804 0.36668398 0.32279259 0.16023754 -378.87717 0 261000 -378.87717 -378.87717 0.0020322916 -0.014893472 0.018625453 0.002364893 -378.87717 0 261005 -378.87717 -378.87717 -5.2708195e-05 0.0017828446 -0.0003496674 -0.0015913017 -378.87717 0 Loop time of 5.31981 on 1 procs for 523 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 = -378.871438812 -378.877173502 -378.877173502 Force two-norm initial, final = 1.30953 5.16195e-06 Force max component initial, final = 1.18604 1.57433e-06 Final line search alpha, max atom move = 1 1.57433e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.704 | 3.704 | 3.704 | 0.0 | 69.63 Neigh | 0.84986 | 0.84986 | 0.84986 | 0.0 | 15.98 Comm | 0.21451 | 0.21451 | 0.21451 | 0.0 | 4.03 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.55 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 179 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261005 -379.02416 -379.02416 -281.79828 448.08391 79.444139 -1372.9229 -379.02416 0 261100 -379.03027 -379.03027 -51.574101 -105.66914 -60.492508 11.439341 -379.03027 0 261200 -379.03034 -379.03034 0.33730252 0.63012535 0.32046496 0.061317267 -379.03034 0 261300 -379.03034 -379.03034 1.1256219 1.4488877 0.46831566 1.4596622 -379.03034 0 261400 -379.03034 -379.03034 0.043999129 0.07551534 0.012997299 0.043484748 -379.03034 0 261484 -379.03034 -379.03034 4.9313192e-06 0.00013138874 -1.2125592e-05 -0.00010446919 -379.03034 0 Loop time of 4.73009 on 1 procs for 479 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 = -379.024157311 -379.030339566 -379.030339566 Force two-norm initial, final = 1.33396 2.82296e-07 Force max component initial, final = 1.21263 1.15989e-07 Final line search alpha, max atom move = 1 1.15989e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7207 | 3.7207 | 3.7207 | 0.0 | 78.66 Neigh | 0.67369 | 0.67369 | 0.67369 | 0.0 | 14.24 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 2.20 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.02 Other | | 0.2304 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 138 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 : 261484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261484 -379.17502 -379.17502 -273.71438 396.90416 117.93103 -1335.9783 -379.17502 0 261500 -379.17974 -379.17974 169.26299 240.31121 187.65989 79.817881 -379.17974 0 261600 -379.18109 -379.18109 11.235597 20.963322 -5.8139023 18.557371 -379.18109 0 261700 -379.18113 -379.18113 2.0306119 0.53715764 1.6080867 3.9465913 -379.18113 0 261800 -379.18113 -379.18113 -3.3714595 -2.9267754 -2.7058673 -4.4817357 -379.18113 0 261900 -379.18113 -379.18113 -0.0074637351 -0.001823347 -0.00083288306 -0.019734975 -379.18113 0 261995 -379.18113 -379.18113 0.00029173352 -0.00044186167 0.00066284892 0.0006542133 -379.18113 0 Loop time of 5.18306 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 = -379.175016119 -379.181129739 -379.181129739 Force two-norm initial, final = 1.29164 1.2285e-06 Force max component initial, final = 1.17968 5.85168e-07 Final line search alpha, max atom move = 1 5.85168e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.979 | 3.979 | 3.979 | 0.0 | 76.77 Neigh | 0.87747 | 0.87747 | 0.87747 | 0.0 | 16.93 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 2.39 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.02 Other | | 0.2014 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 171 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261995 -379.31598 -379.31598 -252.12857 310.35513 162.08744 -1228.8283 -379.31598 0 262000 -379.31817 -379.31817 1387.3515 1472.2355 669.19647 2020.6225 -379.31817 0 262100 -379.32122 -379.32122 -23.112519 -31.399897 -55.598133 17.660474 -379.32122 0 262200 -379.32135 -379.32135 0.48426766 -1.0346167 -1.8476267 4.3350464 -379.32135 0 262300 -379.32136 -379.32136 2.8418927 5.1484 2.8825539 0.49472425 -379.32136 0 262400 -379.32136 -379.32136 0.10884011 0.29350732 -0.19933541 0.23234842 -379.32136 0 262500 -379.32136 -379.32136 -0.47480543 -0.20654641 -0.41007153 -0.80779836 -379.32136 0 262600 -379.32136 -379.32136 -0.00034614744 0.0043289942 -0.011096988 0.0057295518 -379.32136 0 262700 -379.32136 -379.32136 -1.3659386e-06 -4.0844828e-06 4.8386872e-07 -4.9720187e-07 -379.32136 0 262800 -379.32136 -379.32136 -8.6022035e-08 -1.89233e-08 -1.3416876e-07 -1.0497404e-07 -379.32136 0 262900 -379.32136 -379.32136 -4.6357988e-10 1.3809435e-08 -1.4681363e-08 -5.188111e-10 -379.32136 0 262918 -379.32136 -379.32136 6.2266079e-10 1.1833862e-09 -1.4298185e-09 2.1144147e-09 -379.32136 0 Loop time of 9.05535 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 = -379.315980437 -379.321356267 -379.321356267 Force two-norm initial, final = 1.18156 4.03659e-12 Force max component initial, final = 1.08475 1.86686e-12 Final line search alpha, max atom move = 1 1.86686e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.052 | 7.052 | 7.052 | 0.0 | 77.88 Neigh | 1.0484 | 1.0484 | 1.0484 | 0.0 | 11.58 Comm | 0.19871 | 0.19871 | 0.19871 | 0.0 | 2.19 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0348 | 0.0348 | 0.0348 | 0.0 | 0.38 Other | | 0.721 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 227 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262918 -379.43744 -379.43744 -214.35197 188.99021 213.44495 -1045.4911 -379.43744 0 263000 -379.44159 -379.44159 115.39811 131.68315 117.72784 96.783338 -379.44159 0 263100 -379.44171 -379.44171 0.46648345 3.7782109 4.6175127 -6.9962732 -379.44171 0 263200 -379.44173 -379.44173 -0.46811286 -0.85231258 0.56930205 -1.1213281 -379.44173 0 263300 -379.44173 -379.44173 0.075962251 0.12906165 -0.2107338 0.3095589 -379.44173 0 263400 -379.44173 -379.44173 0.1113888 0.12801479 0.77101333 -0.56486172 -379.44173 0 263500 -379.44173 -379.44173 0.022717302 0.028229281 0.056466447 -0.016543822 -379.44173 0 263600 -379.44173 -379.44173 0.00070878749 0.00021678375 0.0058245866 -0.0039150079 -379.44173 0 263700 -379.44173 -379.44173 7.5613882e-09 -7.4829951e-09 1.2449996e-08 1.7717164e-08 -379.44173 0 263746 -379.44173 -379.44173 9.6505927e-09 3.3777499e-08 9.1072592e-08 -9.5898313e-08 -379.44173 0 Loop time of 8.60091 on 1 procs for 828 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.437437214 -379.441725889 -379.441725889 Force two-norm initial, final = 1.00332 1.33894e-10 Force max component initial, final = 0.92267 8.46501e-11 Final line search alpha, max atom move = 1 8.46501e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3492 | 6.3492 | 6.3492 | 0.0 | 73.82 Neigh | 1.2874 | 1.2874 | 1.2874 | 0.0 | 14.97 Comm | 0.26648 | 0.26648 | 0.26648 | 0.0 | 3.10 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.02 Other | | 0.6955 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 306 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263746 -379.53027 -379.53027 -160.58383 39.14146 272.61296 -793.50592 -379.53027 0 263800 -379.53284 -379.53284 -24.44626 -15.723342 -17.350111 -40.265328 -379.53284 0 263900 -379.53304 -379.53304 0.073382922 -0.65213263 -1.0609844 1.9332658 -379.53304 0 264000 -379.53305 -379.53305 0.99434566 0.74145667 1.375413 0.86616734 -379.53305 0 264100 -379.53306 -379.53306 -0.77321524 -1.335818 -0.84051775 -0.14331002 -379.53306 0 264200 -379.53306 -379.53306 0.017403987 0.27570146 -0.11861081 -0.10487869 -379.53306 0 264300 -379.53306 -379.53306 -0.070069461 -0.054416428 -0.10469702 -0.051094938 -379.53306 0 264400 -379.53306 -379.53306 0.0066291946 -0.013290058 0.018590506 0.014587136 -379.53306 0 264500 -379.53306 -379.53306 -8.6003963e-07 -1.2810558e-05 -9.4744389e-06 1.9704878e-05 -379.53306 0 264506 -379.53306 -379.53306 -1.5001519e-06 4.5871193e-06 6.0955926e-06 -1.5183168e-05 -379.53306 0 Loop time of 7.32939 on 1 procs for 760 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 = -379.530266105 -379.533056467 -379.533056467 Force two-norm initial, final = 0.777192 3.64117e-08 Force max component initial, final = 0.700119 1.33986e-08 Final line search alpha, max atom move = 1 1.33986e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7712 | 5.7712 | 5.7712 | 0.0 | 78.74 Neigh | 0.75428 | 0.75428 | 0.75428 | 0.0 | 10.29 Comm | 0.28552 | 0.28552 | 0.28552 | 0.0 | 3.90 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.02 Other | | 0.5163 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264506 -379.58818 -379.58818 -97.924604 -65.611461 264.86936 -493.03171 -379.58818 0 264600 -379.5891 -379.5891 12.894516 10.888156 8.9242101 18.871181 -379.5891 0 264700 -379.58912 -379.58912 -2.0009305 -5.7436392 -1.3586034 1.0994511 -379.58912 0 264800 -379.58912 -379.58912 -0.21908774 1.1368316 -3.2661388 1.472044 -379.58912 0 264900 -379.58912 -379.58912 -0.027241926 -0.18711117 0.22023849 -0.1148531 -379.58912 0 265000 -379.58912 -379.58912 -0.055778741 -0.055259207 -0.076108329 -0.035968688 -379.58912 0 265100 -379.58912 -379.58912 0.00070176612 0.0049624815 -0.00094686587 -0.0019103172 -379.58912 0 265157 -379.58912 -379.58912 0.0044291635 -0.021247268 0.022550173 0.011984585 -379.58912 0 Loop time of 6.28512 on 1 procs for 651 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 = -379.588179964 -379.589120552 -379.589120552 Force two-norm initial, final = 0.519152 2.99956e-05 Force max component initial, final = 0.434925 1.98885e-05 Final line search alpha, max atom move = 1 1.98885e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8963 | 4.8963 | 4.8963 | 0.0 | 77.90 Neigh | 0.65981 | 0.65981 | 0.65981 | 0.0 | 10.50 Comm | 0.27812 | 0.27812 | 0.27812 | 0.0 | 4.43 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.02 Other | | 0.4492 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265157 -379.61001 -379.61001 -14.066382 -237.2892 323.14282 -128.05276 -379.61001 0 265200 -379.61015 -379.61015 5.6403729 1.8625979 14.056729 1.0017913 -379.61015 0 265300 -379.61015 -379.61015 -0.35617452 0.10196101 0.19728994 -1.3677745 -379.61015 0 265400 -379.61015 -379.61015 -0.1763622 -0.29007316 -0.31060615 0.071592696 -379.61015 0 265500 -379.61015 -379.61015 -0.0092697036 -0.017442293 -0.032804202 0.022437384 -379.61015 0 265559 -379.61015 -379.61015 -0.00052484377 0.010725091 -0.011666947 -0.00063267472 -379.61015 0 Loop time of 3.5442 on 1 procs for 402 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 = -379.610007388 -379.610149326 -379.610149326 Force two-norm initial, final = 0.375523 1.58432e-05 Force max component initial, final = 0.285036 1.02892e-05 Final line search alpha, max atom move = 1 1.02892e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0055 | 3.0055 | 3.0055 | 0.0 | 84.80 Neigh | 0.15677 | 0.15677 | 0.15677 | 0.0 | 4.42 Comm | 0.072839 | 0.072839 | 0.072839 | 0.0 | 2.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.02 Other | | 0.308 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 265559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265559 -379.59844 -379.59844 66.229523 -442.90098 345.05434 296.5352 -379.59844 0 265600 -379.59877 -379.59877 43.134278 66.688041 54.458169 8.2566245 -379.59877 0 265700 -379.59883 -379.59883 3.7218915 1.0994084 6.7341957 3.3320703 -379.59883 0 265800 -379.59885 -379.59885 -2.292607 -3.6843477 1.628495 -4.8219683 -379.59885 0 265900 -379.59886 -379.59886 0.053296201 0.22269977 -0.052947421 -0.009863744 -379.59886 0 266000 -379.59886 -379.59886 -0.014239264 -0.047241009 0.043590381 -0.039067163 -379.59886 0 266100 -379.59886 -379.59886 -0.00020314397 0.0001482537 -0.00094542893 0.00018774332 -379.59886 0 266120 -379.59886 -379.59886 -0.0022386143 -0.00038148822 -0.0059886048 -0.00034574989 -379.59886 0 Loop time of 5.79124 on 1 procs for 561 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 = -379.598442085 -379.598859079 -379.598859079 Force two-norm initial, final = 0.563069 5.41699e-06 Force max component initial, final = 0.390667 5.28157e-06 Final line search alpha, max atom move = 1 5.28157e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0334 | 4.0334 | 4.0334 | 0.0 | 69.65 Neigh | 0.98009 | 0.98009 | 0.98009 | 0.0 | 16.92 Comm | 0.24223 | 0.24223 | 0.24223 | 0.0 | 4.18 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.02 Other | | 0.534 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266120 -379.55793 -379.55793 143.60427 -540.28597 414.3353 556.76347 -379.55793 0 266200 -379.55876 -379.55876 44.8998 15.246202 31.217747 88.235449 -379.55876 0 266300 -379.55881 -379.55881 18.105549 8.2233217 17.442341 28.650985 -379.55881 0 266400 -379.55882 -379.55882 -0.0031288861 -6.1014171 -9.244958 15.336988 -379.55882 0 266500 -379.55882 -379.55882 -1.5594646 -0.32161241 -3.4325858 -0.92419565 -379.55882 0 266550 -379.55882 -379.55882 0.097558459 0.0094367337 0.12425919 0.15897945 -379.55882 0 Loop time of 4.70904 on 1 procs for 430 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 = -379.557934131 -379.558820107 -379.558820107 Force two-norm initial, final = 0.784438 0.000185738 Force max component initial, final = 0.491126 0.000140227 Final line search alpha, max atom move = 1 0.000140227 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0614 | 3.0614 | 3.0614 | 0.0 | 65.01 Neigh | 0.99628 | 0.99628 | 0.99628 | 0.0 | 21.16 Comm | 0.20187 | 0.20187 | 0.20187 | 0.0 | 4.29 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.02 Other | | 0.4484 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 214 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 : 266550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266550 -379.49933 -379.49933 60.649716 -97.077248 -187.1892 466.21559 -379.49933 0 266600 -379.50016 -379.50016 19.997476 11.719092 9.5814511 38.691886 -379.50016 0 266700 -379.50022 -379.50022 3.1733066 13.833331 -4.2449199 -0.068491007 -379.50022 0 266800 -379.50023 -379.50023 3.5085063 1.5968323 4.3134026 4.6152839 -379.50023 0 266900 -379.50023 -379.50023 -0.21298986 -0.24017981 -0.19661734 -0.20217245 -379.50023 0 267000 -379.50023 -379.50023 0.0013968868 0.00078238518 0.0030352716 0.00037300371 -379.50023 0 267075 -379.50023 -379.50023 5.9421806e-06 2.002229e-05 2.3708508e-05 -2.5904256e-05 -379.50023 0 Loop time of 5.15951 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 = -379.499325019 -379.500228625 -379.500228625 Force two-norm initial, final = 0.476091 6.37943e-08 Force max component initial, final = 0.411312 2.28513e-08 Final line search alpha, max atom move = 1 2.28513e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6409 | 3.6409 | 3.6409 | 0.0 | 70.57 Neigh | 0.62402 | 0.62402 | 0.62402 | 0.0 | 12.09 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 4.31 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.02 Other | | 0.671 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 146 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 : 267075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267075 -379.42933 -379.42933 102.68322 -518.33448 363.74873 462.63542 -379.42933 0 267100 -379.43055 -379.43055 -34.060979 -35.040239 -29.437112 -37.705587 -379.43055 0 267200 -379.43064 -379.43064 -1.8176971 -7.7325123 -0.15712721 2.4365483 -379.43064 0 267300 -379.43064 -379.43064 0.10696793 -0.64355685 0.5158217 0.44863895 -379.43064 0 267400 -379.43064 -379.43064 0.13349403 1.0248503 -0.11809952 -0.50626871 -379.43064 0 267500 -379.43064 -379.43064 -0.00073866198 0.0037787063 0.00011613521 -0.0061108275 -379.43064 0 267600 -379.43064 -379.43064 -0.00026659456 -0.0022190535 0.00051568853 0.00090358125 -379.43064 0 267606 -379.43064 -379.43064 -0.00032812322 5.5601996e-05 -0.00038885164 -0.00065112001 -379.43064 0 Loop time of 4.81154 on 1 procs for 531 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.429333956 -379.430642116 -379.430642116 Force two-norm initial, final = 0.716811 7.19747e-07 Force max component initial, final = 0.457333 5.74448e-07 Final line search alpha, max atom move = 1 5.74448e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8714 | 3.8714 | 3.8714 | 0.0 | 80.46 Neigh | 0.30749 | 0.30749 | 0.30749 | 0.0 | 6.39 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 2.74 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.018286 | 0.018286 | 0.018286 | 0.0 | 0.38 Other | | 0.4822 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 267606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267606 -379.34934 -379.34934 147.14554 -625.36218 335.00145 731.79736 -379.34934 0 267700 -379.35123 -379.35123 36.012051 42.987009 40.382459 24.666683 -379.35123 0 267800 -379.35126 -379.35126 -4.1989989 -5.7521487 -5.0940441 -1.7508041 -379.35126 0 267900 -379.35126 -379.35126 0.071370962 0.47082429 0.27178276 -0.52849417 -379.35126 0 268000 -379.35126 -379.35126 0.036081985 -0.048585539 0.081948442 0.074883052 -379.35126 0 268100 -379.35126 -379.35126 0.0045376507 0.012360906 -5.079203e-05 0.0013028383 -379.35126 0 268106 -379.35126 -379.35126 0.00019340363 0.00053728687 0.00013998269 -9.7058682e-05 -379.35126 0 Loop time of 4.78967 on 1 procs for 500 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 = -379.349342117 -379.351257784 -379.351257784 Force two-norm initial, final = 0.92458 1.40601e-06 Force max component initial, final = 0.645728 4.74306e-07 Final line search alpha, max atom move = 1 4.74306e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6059 | 3.6059 | 3.6059 | 0.0 | 75.28 Neigh | 0.42721 | 0.42721 | 0.42721 | 0.0 | 8.92 Comm | 0.23084 | 0.23084 | 0.23084 | 0.0 | 4.82 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.017337 | 0.017337 | 0.017337 | 0.0 | 0.36 Other | | 0.5082 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 268106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268106 -379.26775 -379.26775 82.861784 -608.70067 299.51618 557.76984 -379.26775 0 268200 -379.26956 -379.26956 -38.856859 -26.041577 -42.722829 -47.80617 -379.26956 0 268300 -379.26969 -379.26969 -0.15117834 0.14724804 0.36140969 -0.96219274 -379.26969 0 268400 -379.26969 -379.26969 2.5804766 2.2048246 2.2840578 3.2525474 -379.26969 0 268500 -379.26969 -379.26969 -2.8173284 -4.1673006 -2.6558336 -1.6288509 -379.26969 0 268600 -379.26969 -379.26969 -1.4534234 -1.7977593 -1.300856 -1.2616548 -379.26969 0 268700 -379.26969 -379.26969 0.021703399 0.33133331 -0.18921256 -0.077010547 -379.26969 0 268800 -379.26969 -379.26969 -0.024131814 0.0018529143 -0.057064196 -0.017184161 -379.26969 0 268900 -379.26969 -379.26969 6.7130184e-05 0.00063536942 0.00024383228 -0.00067781115 -379.26969 0 268906 -379.26969 -379.26969 0.0010745736 0.0016354508 0.00083561711 0.00075265295 -379.26969 0 Loop time of 7.45779 on 1 procs for 800 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 = -379.267750832 -379.269691035 -379.269691035 Force two-norm initial, final = 0.803372 2.02922e-06 Force max component initial, final = 0.537174 1.44397e-06 Final line search alpha, max atom move = 1 1.44397e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.13 | 6.13 | 6.13 | 0.0 | 82.20 Neigh | 0.59826 | 0.59826 | 0.59826 | 0.0 | 8.02 Comm | 0.20507 | 0.20507 | 0.20507 | 0.0 | 2.75 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.02 Other | | 0.5223 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 128 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 : 268906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268906 -379.19221 -379.19221 97.698328 -534.03551 262.83036 564.30013 -379.19221 0 269000 -379.19381 -379.19381 -4.1407111 -4.7255441 -4.5467904 -3.1497987 -379.19381 0 269100 -379.19382 -379.19382 -1.3559283 -0.34257986 -1.0107689 -2.7144362 -379.19382 0 269200 -379.19382 -379.19382 0.35384454 0.62622583 0.22781773 0.20749006 -379.19382 0 269300 -379.19382 -379.19382 -0.19626099 -0.22728265 -0.27346852 -0.088031799 -379.19382 0 269400 -379.19382 -379.19382 -0.0018537978 -0.0019115252 -0.0029597172 -0.00069015087 -379.19382 0 269451 -379.19382 -379.19382 -0.0001186429 0.00055543355 0.00012604505 -0.0010374073 -379.19382 0 Loop time of 5.0394 on 1 procs for 545 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 = -379.192205455 -379.193823548 -379.193823548 Force two-norm initial, final = 0.749444 1.50495e-06 Force max component initial, final = 0.498083 9.15576e-07 Final line search alpha, max atom move = 1 9.15576e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0767 | 4.0767 | 4.0767 | 0.0 | 80.90 Neigh | 0.3602 | 0.3602 | 0.3602 | 0.0 | 7.15 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 2.33 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.02 Other | | 0.4834 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 269451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269451 -379.12853 -379.12853 147.05369 -333.01511 179.99526 594.18092 -379.12853 0 269500 -379.12963 -379.12963 -17.93437 -15.799237 -17.216087 -20.787786 -379.12963 0 269600 -379.12969 -379.12969 6.3282313 13.128174 4.6655074 1.1910125 -379.12969 0 269700 -379.12969 -379.12969 0.42699968 1.4705318 0.15005105 -0.33958382 -379.12969 0 269800 -379.12969 -379.12969 0.0053118803 0.054843352 -0.028724142 -0.01018357 -379.12969 0 269900 -379.12969 -379.12969 0.00028599229 0.00020614191 -6.2031843e-05 0.00071386679 -379.12969 0 270000 -379.12969 -379.12969 2.0023666e-07 -1.7925866e-06 2.4760318e-06 -8.2735257e-08 -379.12969 0 270067 -379.12969 -379.12969 6.0071549e-08 -3.4457768e-08 1.7424196e-07 4.0430456e-08 -379.12969 0 Loop time of 5.61656 on 1 procs for 616 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 = -379.128530368 -379.129692996 -379.129692996 Force two-norm initial, final = 0.644972 1.64233e-10 Force max component initial, final = 0.524522 1.53821e-10 Final line search alpha, max atom move = 1 1.53821e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6489 | 4.6489 | 4.6489 | 0.0 | 82.77 Neigh | 0.28822 | 0.28822 | 0.28822 | 0.0 | 5.13 Comm | 0.2188 | 0.2188 | 0.2188 | 0.0 | 3.90 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.29 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.02 Other | | 0.4427 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 270067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270067 -379.08095 -379.08095 68.771743 -350.6215 120.56719 436.36955 -379.08095 0 270100 -379.0815 -379.0815 97.65328 66.519498 175.43684 51.003502 -379.0815 0 270200 -379.08157 -379.08157 2.014426 1.4487408 0.80240628 3.7921308 -379.08157 0 270300 -379.08158 -379.08158 -0.19781739 0.72710219 -0.4007975 -0.91975687 -379.08158 0 270400 -379.08158 -379.08158 -0.071234746 0.029443111 -0.13571893 -0.10742842 -379.08158 0 270500 -379.08158 -379.08158 -6.2991023e-05 -0.0079274175 0.0055434391 0.0021950053 -379.08158 0 270553 -379.08158 -379.08158 7.2985096e-06 0.00013417266 -4.3295739e-05 -6.8981389e-05 -379.08158 0 Loop time of 4.53068 on 1 procs for 486 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 = -379.080946707 -379.081576713 -379.081576713 Force two-norm initial, final = 0.520585 4.19368e-07 Force max component initial, final = 0.38526 1.18483e-07 Final line search alpha, max atom move = 1 1.18483e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4884 | 3.4884 | 3.4884 | 0.0 | 76.99 Neigh | 0.35126 | 0.35126 | 0.35126 | 0.0 | 7.75 Comm | 0.31103 | 0.31103 | 0.31103 | 0.0 | 6.87 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.02 Other | | 0.3787 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 270553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270553 -379.05064 -379.05064 60.46438 -186.38533 90.882919 276.89555 -379.05064 0 270600 -379.05087 -379.05087 -0.55002258 18.863361 7.8919255 -28.405354 -379.05087 0 270700 -379.05089 -379.05089 0.97156905 2.1464701 1.1078395 -0.33960255 -379.05089 0 270800 -379.05089 -379.05089 1.1721762 3.51882 0.28482171 -0.28711307 -379.05089 0 270900 -379.05089 -379.05089 -0.10935177 0.48375793 -0.8790617 0.067248462 -379.05089 0 271000 -379.05089 -379.05089 0.00017965885 0.023184819 -0.013831462 -0.0088143796 -379.05089 0 271100 -379.05089 -379.05089 2.0240449e-05 0.00017539157 0.00010685537 -0.00022152559 -379.05089 0 271200 -379.05089 -379.05089 2.3426836e-06 -3.6380569e-06 -1.6442306e-05 2.7108414e-05 -379.05089 0 271300 -379.05089 -379.05089 2.7947537e-08 -6.1003288e-09 5.068225e-08 3.926069e-08 -379.05089 0 271334 -379.05089 -379.05089 4.3003999e-09 3.679384e-08 4.887206e-08 -7.2764701e-08 -379.05089 0 Loop time of 6.84018 on 1 procs for 781 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 = -379.050638041 -379.050890575 -379.050890575 Force two-norm initial, final = 0.315348 9.7101e-11 Force max component initial, final = 0.24448 6.42439e-11 Final line search alpha, max atom move = 1 6.42439e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7208 | 5.7208 | 5.7208 | 0.0 | 83.63 Neigh | 0.26047 | 0.26047 | 0.26047 | 0.0 | 3.81 Comm | 0.24266 | 0.24266 | 0.24266 | 0.0 | 3.55 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.02 Other | | 0.6142 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 271334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271334 -379.03933 -379.03933 -22.584586 -135.23441 31.526968 35.953684 -379.03933 0 271400 -379.03938 -379.03938 -1.5106174 -1.2038997 0.35983852 -3.6877908 -379.03938 0 271500 -379.03939 -379.03939 -0.65736523 -0.50289284 -0.73425528 -0.73494757 -379.03939 0 271600 -379.03939 -379.03939 1.5798942 1.113787 2.690357 0.93553847 -379.03939 0 271700 -379.03939 -379.03939 -0.12737668 -0.14466819 -0.1546753 -0.082786565 -379.03939 0 271800 -379.03939 -379.03939 0.016080956 -0.059274009 0.094745701 0.012771176 -379.03939 0 271900 -379.03939 -379.03939 0.0010905587 0.0023796691 -0.00072782425 0.0016198314 -379.03939 0 272000 -379.03939 -379.03939 0.0058806777 0.0010627298 -0.0013638317 0.017943135 -379.03939 0 272100 -379.03939 -379.03939 9.0496932e-07 -5.4611731e-06 -2.853172e-06 1.1029253e-05 -379.03939 0 272179 -379.03939 -379.03939 5.8093325e-08 3.0084382e-08 6.464843e-08 7.9547164e-08 -379.03939 0 Loop time of 7.36105 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 = -379.039333161 -379.039387214 -379.039387214 Force two-norm initial, final = 0.129829 9.45333e-11 Force max component initial, final = 0.119409 7.02349e-11 Final line search alpha, max atom move = 1 7.02349e-11 Iterations, force evaluations = 845 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3128 | 6.3128 | 6.3128 | 0.0 | 85.76 Neigh | 0.18707 | 0.18707 | 0.18707 | 0.0 | 2.54 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 2.22 Output | 0.016621 | 0.016621 | 0.016621 | 0.0 | 0.23 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.02 Other | | 0.6796 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272179 -379.0491 -379.0491 -63.749198 -2.9680022 -30.738012 -157.54158 -379.0491 0 272200 -379.04915 -379.04915 9.6264607 23.661449 8.4577687 -3.2398357 -379.04915 0 272300 -379.04916 -379.04916 -0.090411921 -0.33533601 -1.1059621 1.1700624 -379.04916 0 272400 -379.04916 -379.04916 0.41633611 0.44080733 0.12135431 0.68684667 -379.04916 0 272500 -379.04916 -379.04916 0.16481176 0.10806096 0.10611325 0.28026106 -379.04916 0 272600 -379.04916 -379.04916 0.00032013371 0.0011898827 0.001500172 -0.0017296536 -379.04916 0 272700 -379.04916 -379.04916 1.915956e-06 9.4367242e-07 1.7417532e-06 3.0624425e-06 -379.04916 0 272750 -379.04916 -379.04916 1.1452805e-05 1.1713448e-05 1.2338488e-05 1.030648e-05 -379.04916 0 Loop time of 4.99337 on 1 procs for 571 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 = -379.049098624 -379.049159397 -379.049159397 Force two-norm initial, final = 0.146157 1.76146e-08 Force max component initial, final = 0.139099 1.08935e-08 Final line search alpha, max atom move = 1 1.08935e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5692 | 4.5692 | 4.5692 | 0.0 | 91.51 Neigh | 0.12806 | 0.12806 | 0.12806 | 0.0 | 2.56 Comm | 0.0827 | 0.0827 | 0.0827 | 0.0 | 1.66 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.02 Other | | 0.2119 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 272750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272750 -379.07939 -379.07939 -103.42335 182.2189 -148.58334 -343.9056 -379.07939 0 272800 -379.07971 -379.07971 12.284732 11.49492 11.068479 14.290798 -379.07971 0 272900 -379.07973 -379.07973 -0.92146813 -1.6064024 -0.67468296 -0.48331897 -379.07973 0 273000 -379.07973 -379.07973 -0.018244952 0.091152039 -0.14431929 -0.0015676072 -379.07973 0 273100 -379.07973 -379.07973 0.057467195 -0.011304685 0.05554935 0.12815692 -379.07973 0 273200 -379.07973 -379.07973 -0.0045728014 -0.0099029241 -3.6345155e-05 -0.003779135 -379.07973 0 273300 -379.07973 -379.07973 6.1942578e-07 1.8512341e-07 3.3245043e-07 1.3407035e-06 -379.07973 0 273305 -379.07973 -379.07973 1.8740911e-05 3.8581882e-05 1.6358421e-05 1.2824303e-06 -379.07973 0 Loop time of 4.99024 on 1 procs for 555 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 = -379.079393003 -379.079729849 -379.079729849 Force two-norm initial, final = 0.377729 3.73448e-08 Force max component initial, final = 0.30363 3.40575e-08 Final line search alpha, max atom move = 1 3.40575e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.012 | 4.012 | 4.012 | 0.0 | 80.40 Neigh | 0.32018 | 0.32018 | 0.32018 | 0.0 | 6.42 Comm | 0.22409 | 0.22409 | 0.22409 | 0.0 | 4.49 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.02 Other | | 0.4325 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 273305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273305 -379.12765 -379.12765 -136.23376 361.39992 -133.59565 -636.50556 -379.12765 0 273400 -379.12858 -379.12858 10.91821 19.228379 8.4374322 5.0888182 -379.12858 0 273500 -379.12861 -379.12861 -3.8650819 -1.5705124 -3.7109781 -6.3137554 -379.12861 0 273600 -379.12862 -379.12862 1.1388261 1.1141065 -0.13910166 2.4414736 -379.12862 0 273700 -379.12862 -379.12862 -0.27764775 -0.67546524 -0.27987627 0.12239826 -379.12862 0 273800 -379.12862 -379.12862 -0.10110303 -0.10618326 -0.1673805 -0.029745343 -379.12862 0 273846 -379.12862 -379.12862 -0.0030695167 -0.017549097 -0.00043669942 0.0087772466 -379.12862 0 Loop time of 5.20171 on 1 procs for 541 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.127648877 -379.128616563 -379.128616563 Force two-norm initial, final = 0.670289 1.88679e-05 Force max component initial, final = 0.561914 1.54881e-05 Final line search alpha, max atom move = 1 1.54881e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6255 | 3.6255 | 3.6255 | 0.0 | 69.70 Neigh | 0.57258 | 0.57258 | 0.57258 | 0.0 | 11.01 Comm | 0.25129 | 0.25129 | 0.25129 | 0.0 | 4.83 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.033669 | 0.033669 | 0.033669 | 0.0 | 0.65 Other | | 0.7185 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 273846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273846 -379.19265 -379.19265 -214.58362 336.37804 -190.89311 -789.2358 -379.19265 0 273900 -379.19401 -379.19401 107.9178 95.216315 151.29326 77.243829 -379.19401 0 274000 -379.19418 -379.19418 -3.112375 -7.1103745 -7.3628231 5.1360727 -379.19418 0 274100 -379.19419 -379.19419 2.1620296 3.0805062 2.527009 0.87857348 -379.19419 0 274200 -379.19419 -379.19419 -0.84725331 -0.88343853 -0.96095101 -0.69737039 -379.19419 0 274300 -379.19419 -379.19419 0.031568542 0.16721812 -0.12377207 0.051259574 -379.19419 0 274400 -379.19419 -379.19419 0.0018464721 0.0030678546 0.002089571 0.00038199062 -379.19419 0 274430 -379.19419 -379.19419 0.00069249957 0.0010513896 0.0016126476 -0.00058653851 -379.19419 0 Loop time of 5.64667 on 1 procs for 584 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 = -379.192651229 -379.194191368 -379.194191368 Force two-norm initial, final = 0.7957 2.23198e-06 Force max component initial, final = 0.696663 1.42335e-06 Final line search alpha, max atom move = 1 1.42335e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1876 | 4.1876 | 4.1876 | 0.0 | 74.16 Neigh | 0.62841 | 0.62841 | 0.62841 | 0.0 | 11.13 Comm | 0.24816 | 0.24816 | 0.24816 | 0.0 | 4.39 Output | 0.016515 | 0.016515 | 0.016515 | 0.0 | 0.29 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.02 Other | | 0.5647 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274430 -379.27014 -379.27014 -189.46525 448.54707 -269.25848 -747.68433 -379.27014 0 274500 -379.27188 -379.27188 5.1593802 10.317239 6.6358294 -1.4749281 -379.27188 0 274600 -379.27194 -379.27194 1.3989046 0.20413672 0.44168989 3.5508871 -379.27194 0 274700 -379.27194 -379.27194 2.7419882 2.8875855 3.8030539 1.5353252 -379.27194 0 274800 -379.27194 -379.27194 0.37511026 -0.98823763 0.54564979 1.5679186 -379.27194 0 274900 -379.27194 -379.27194 0.0028252032 0.0042340805 0.0014609392 0.00278059 -379.27194 0 275000 -379.27194 -379.27194 0.00051995924 0.00036070956 0.00060680797 0.00059236017 -379.27194 0 275061 -379.27194 -379.27194 -8.6603268e-06 -1.2281728e-05 -4.145273e-06 -9.5539791e-06 -379.27194 0 Loop time of 5.90894 on 1 procs for 631 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 = -379.270137094 -379.271939301 -379.271939301 Force two-norm initial, final = 0.830195 1.50204e-08 Force max component initial, final = 0.659866 1.0835e-08 Final line search alpha, max atom move = 1 1.0835e-08 Iterations, force evaluations = 631 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9453 | 4.9453 | 4.9453 | 0.0 | 83.69 Neigh | 0.37127 | 0.37127 | 0.37127 | 0.0 | 6.28 Comm | 0.12925 | 0.12925 | 0.12925 | 0.0 | 2.19 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.02 Other | | 0.4616 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 275061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275061 -379.3538 -379.3538 -152.47447 564.921 -283.88701 -738.4574 -379.3538 0 275100 -379.3556 -379.3556 -31.883312 28.305984 -27.963214 -95.992706 -379.3556 0 275200 -379.35574 -379.35574 4.7711694 6.5448156 1.3836844 6.3850083 -379.35574 0 275300 -379.35574 -379.35574 1.1209718 2.1953786 0.62317146 0.54436538 -379.35574 0 275400 -379.35574 -379.35574 0.14987478 0.25601482 -0.093095243 0.28670477 -379.35574 0 275500 -379.35574 -379.35574 0.0053185985 0.0090482483 0.0040941875 0.0028133597 -379.35574 0 275536 -379.35574 -379.35574 0.00042462449 0.00059776517 0.00057795943 9.8148882e-05 -379.35574 0 Loop time of 4.6159 on 1 procs for 475 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 = -379.353796643 -379.355742094 -379.355742094 Force two-norm initial, final = 0.883502 9.72359e-07 Force max component initial, final = 0.651617 5.27245e-07 Final line search alpha, max atom move = 1 5.27245e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5366 | 3.5366 | 3.5366 | 0.0 | 76.62 Neigh | 0.53865 | 0.53865 | 0.53865 | 0.0 | 11.67 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 2.52 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.02 Other | | 0.4231 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 108 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 : 275536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275536 -379.4361 -379.4361 -101.30097 661.82531 -302.18462 -663.5436 -379.4361 0 275600 -379.43782 -379.43782 -2.2558013 68.309115 -71.746307 -3.3302116 -379.43782 0 275700 -379.43786 -379.43786 2.6035861 9.4939299 2.2876186 -3.9707903 -379.43786 0 275800 -379.43787 -379.43787 -1.9962238 -3.4503612 -1.6971448 -0.84116539 -379.43787 0 275900 -379.43787 -379.43787 -0.040733003 -0.03307738 -0.00075957824 -0.08836205 -379.43787 0 275967 -379.43787 -379.43787 -0.003319239 -0.011212587 0.02413279 -0.02287792 -379.43787 0 Loop time of 3.96427 on 1 procs for 431 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 = -379.436102772 -379.43786523 -379.43786523 Force two-norm initial, final = 0.892122 3.37375e-05 Force max component initial, final = 0.585435 2.12937e-05 Final line search alpha, max atom move = 1 2.12937e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2402 | 3.2402 | 3.2402 | 0.0 | 81.73 Neigh | 0.2476 | 0.2476 | 0.2476 | 0.0 | 6.25 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 3.59 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.02 Other | | 0.3331 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 275967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275967 -379.50859 -379.50859 -154.35603 528.36036 -357.86444 -633.56401 -379.50859 0 276000 -379.50997 -379.50997 -77.850976 -38.108706 -147.67843 -47.765792 -379.50997 0 276100 -379.5101 -379.5101 8.9448948 9.7048737 5.5572217 11.572589 -379.5101 0 276200 -379.5101 -379.5101 2.1564719 4.3424788 2.7826892 -0.65575241 -379.5101 0 276300 -379.5101 -379.5101 -0.18845585 1.4754491 -0.94776688 -1.0930497 -379.5101 0 276400 -379.5101 -379.5101 -0.0098640704 0.03329546 -0.0071326942 -0.055754977 -379.5101 0 276494 -379.5101 -379.5101 -0.0020102323 -0.0010558095 -0.0028277862 -0.0021471011 -379.5101 0 Loop time of 5.00102 on 1 procs for 527 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 = -379.50858924 -379.510101153 -379.510101153 Force two-norm initial, final = 0.814224 3.28363e-06 Force max component initial, final = 0.558924 2.49485e-06 Final line search alpha, max atom move = 1 2.49485e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9741 | 3.9741 | 3.9741 | 0.0 | 79.47 Neigh | 0.46363 | 0.46363 | 0.46363 | 0.0 | 9.27 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 2.36 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.02 Other | | 0.4437 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 276494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276494 -379.56084 -379.56084 -91.901053 529.17034 -354.13157 -450.74193 -379.56084 0 276500 -379.56142 -379.56142 -45.917786 -18.104884 -7.2898625 -112.35861 -379.56142 0 276600 -379.56167 -379.56167 4.3816102 2.4010712 1.7247749 9.0189845 -379.56167 0 276700 -379.56168 -379.56168 -0.6276831 -5.5117472 1.1999049 2.428793 -379.56168 0 276800 -379.56168 -379.56168 0.018034397 0.004621989 -0.047093446 0.096574648 -379.56168 0 276900 -379.56168 -379.56168 -0.0089424531 -0.0062140799 -0.0039221408 -0.016691139 -379.56168 0 277000 -379.56168 -379.56168 -0.00090949731 -0.001012481 -0.00064453137 -0.0010714795 -379.56168 0 277100 -379.56168 -379.56168 -2.249117e-07 7.7387136e-07 -1.6725384e-06 2.239319e-07 -379.56168 0 277179 -379.56168 -379.56168 1.6039061e-07 1.8097481e-07 3.7485181e-07 -7.4654804e-08 -379.56168 0 Loop time of 6.45652 on 1 procs for 685 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 = -379.560836391 -379.56168081 -379.56168081 Force two-norm initial, final = 0.700836 3.74121e-10 Force max component initial, final = 0.46677 3.30695e-10 Final line search alpha, max atom move = 1 3.30695e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1699 | 5.1699 | 5.1699 | 0.0 | 80.07 Neigh | 0.50629 | 0.50629 | 0.50629 | 0.0 | 7.84 Comm | 0.29655 | 0.29655 | 0.29655 | 0.0 | 4.59 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.02 Other | | 0.482 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 128 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 : 277179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277179 -379.58432 -379.58432 -39.709891 432.28841 -304.3505 -247.06758 -379.58432 0 277200 -379.58455 -379.58455 -8.9184419 1.0219731 -4.52604 -23.251259 -379.58455 0 277300 -379.58459 -379.58459 -3.4904887 -3.5036254 -3.3703663 -3.5974743 -379.58459 0 277400 -379.58459 -379.58459 -0.43526263 -0.6711687 -0.34290074 -0.29171846 -379.58459 0 277500 -379.58459 -379.58459 -0.061453251 -0.25423994 0.080599984 -0.010719796 -379.58459 0 277600 -379.58459 -379.58459 0.057329716 0.026628718 0.079376582 0.065983847 -379.58459 0 277700 -379.58459 -379.58459 0.00014665722 0.0010117675 0.0018895692 -0.002461365 -379.58459 0 277731 -379.58459 -379.58459 -2.9657519e-05 -4.880282e-05 -5.0132272e-05 9.9625355e-06 -379.58459 0 Loop time of 5.36981 on 1 procs for 552 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 = -379.584320859 -379.584588948 -379.584588948 Force two-norm initial, final = 0.518788 1.86926e-07 Force max component initial, final = 0.381284 4.42241e-08 Final line search alpha, max atom move = 1 4.42241e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2534 | 4.2534 | 4.2534 | 0.0 | 79.21 Neigh | 0.54627 | 0.54627 | 0.54627 | 0.0 | 10.17 Comm | 0.20398 | 0.20398 | 0.20398 | 0.0 | 3.80 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.017406 | 0.017406 | 0.017406 | 0.0 | 0.32 Other | | 0.3484 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 134 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 : 277731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277731 -379.57364 -379.57364 20.27731 289.95431 -283.95814 54.835756 -379.57364 0 277800 -379.57374 -379.57374 2.8882816 4.0515763 1.8234778 2.7897905 -379.57374 0 277900 -379.57375 -379.57375 -5.53208 -7.2794884 -6.0595971 -3.2571547 -379.57375 0 278000 -379.57375 -379.57375 -1.2728957 -1.8655372 -0.68653134 -1.2666185 -379.57375 0 278100 -379.57375 -379.57375 1.5934103 1.9021406 1.9700307 0.90805966 -379.57375 0 278200 -379.57375 -379.57375 -0.0022253601 -0.017269584 0.011602268 -0.0010087642 -379.57375 0 278202 -379.57375 -379.57375 -0.091267859 -0.046254603 -0.14810581 -0.079443164 -379.57375 0 Loop time of 4.1609 on 1 procs for 471 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 = -379.573642592 -379.573747913 -379.573747913 Force two-norm initial, final = 0.363307 0.000155811 Force max component initial, final = 0.255735 0.00013065 Final line search alpha, max atom move = 1 0.00013065 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6449 | 3.6449 | 3.6449 | 0.0 | 87.60 Neigh | 0.062728 | 0.062728 | 0.062728 | 0.0 | 1.51 Comm | 0.17499 | 0.17499 | 0.17499 | 0.0 | 4.21 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.02 Other | | 0.2771 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 278202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278202 -379.526 -379.526 85.618841 86.533547 -298.9462 469.26918 -379.526 0 278300 -379.52673 -379.52673 -2.2174796 15.320752 -8.4879996 -13.485191 -379.52673 0 278400 -379.52674 -379.52674 -0.63170629 2.9589083 -3.436446 -1.4175812 -379.52674 0 278500 -379.52675 -379.52675 0.099596921 0.066901509 0.50984621 -0.27795696 -379.52675 0 278600 -379.52675 -379.52675 -0.0012086647 -0.0033178279 -0.0041801629 0.0038719966 -379.52675 0 278700 -379.52675 -379.52675 -2.5124512e-06 -5.7975456e-06 1.5910368e-06 -3.3308447e-06 -379.52675 0 278800 -379.52675 -379.52675 -1.1368048e-08 -2.3260485e-09 -2.3585703e-08 -8.1923911e-09 -379.52675 0 278818 -379.52675 -379.52675 6.2374931e-08 -2.3684285e-09 4.6180192e-08 1.4331303e-07 -379.52675 0 Loop time of 5.63597 on 1 procs for 616 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 = -379.525996798 -379.526745615 -379.526745615 Force two-norm initial, final = 0.51309 1.33615e-10 Force max component initial, final = 0.413894 1.26388e-10 Final line search alpha, max atom move = 1 1.26388e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7053 | 4.7053 | 4.7053 | 0.0 | 83.49 Neigh | 0.332 | 0.332 | 0.332 | 0.0 | 5.89 Comm | 0.15466 | 0.15466 | 0.15466 | 0.0 | 2.74 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.02 Other | | 0.4425 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 278818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278818 -379.44242 -379.44242 199.94367 10.406364 -220.17303 809.59769 -379.44242 0 278900 -379.44448 -379.44448 -5.8495716 13.081198 -20.154359 -10.475553 -379.44448 0 279000 -379.4445 -379.4445 0.47237019 0.46078469 -0.2983599 1.2546858 -379.4445 0 279100 -379.4445 -379.4445 -0.36808578 -0.0093035193 -0.49604952 -0.59890431 -379.4445 0 279200 -379.4445 -379.4445 -0.010846664 -0.18704667 -0.48973482 0.6442415 -379.4445 0 279300 -379.4445 -379.4445 -0.00043189677 -0.0013637347 -0.00031979465 0.00038783901 -379.4445 0 279344 -379.4445 -379.4445 1.3324151e-05 0.00011062624 -6.4674038e-05 -5.9797434e-06 -379.4445 0 Loop time of 4.9529 on 1 procs for 526 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.4424165 -379.444501495 -379.444501495 Force two-norm initial, final = 0.773441 1.65996e-07 Force max component initial, final = 0.714111 9.75978e-08 Final line search alpha, max atom move = 1 9.75978e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9115 | 3.9115 | 3.9115 | 0.0 | 78.97 Neigh | 0.40794 | 0.40794 | 0.40794 | 0.0 | 8.24 Comm | 0.24315 | 0.24315 | 0.24315 | 0.0 | 4.91 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.03 Other | | 0.3887 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 279344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279344 -379.3281 -379.3281 213.25194 -221.45717 -179.4762 1040.6892 -379.3281 0 279400 -379.33151 -379.33151 -36.397491 113.5698 -83.138526 -139.62375 -379.33151 0 279500 -379.33164 -379.33164 -28.463523 -23.143644 -17.826231 -44.420693 -379.33164 0 279600 -379.33166 -379.33166 -0.60498312 -0.56026971 -0.61544043 -0.63923921 -379.33166 0 279700 -379.33166 -379.33166 -0.0803246 -1.150923 -1.7315232 2.6414724 -379.33166 0 279800 -379.33166 -379.33166 0.0020943502 -0.0015066012 0.0056256052 0.0021640467 -379.33166 0 279900 -379.33166 -379.33166 0.0025218674 0.0035450076 0.0057774599 -0.0017568654 -379.33166 0 280000 -379.33166 -379.33166 -1.3015488e-05 -7.1043644e-07 -1.6393453e-05 -2.1942574e-05 -379.33166 0 280100 -379.33166 -379.33166 2.452034e-09 -4.3463076e-07 8.3481851e-07 -3.9283165e-07 -379.33166 0 280200 -379.33166 -379.33166 -2.0548608e-09 -1.4342591e-08 4.4116471e-09 3.7663616e-09 -379.33166 0 280210 -379.33166 -379.33166 4.1297319e-09 4.7438998e-09 -2.7330963e-09 1.0378392e-08 -379.33166 0 Loop time of 8.04705 on 1 procs for 866 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 = -379.328096304 -379.331657899 -379.331657899 Force two-norm initial, final = 0.998461 1.07784e-11 Force max component initial, final = 0.918092 9.15407e-12 Final line search alpha, max atom move = 1 9.15407e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3869 | 6.3869 | 6.3869 | 0.0 | 79.37 Neigh | 0.49396 | 0.49396 | 0.49396 | 0.0 | 6.14 Comm | 0.52196 | 0.52196 | 0.52196 | 0.0 | 6.49 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.02 Other | | 0.642 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280210 -379.19181 -379.19181 330.41083 -330.81521 -126.54615 1448.5939 -379.19181 0 280300 -379.19742 -379.19742 -56.444589 -120.30024 -19.034715 -29.998818 -379.19742 0 280400 -379.19749 -379.19749 -1.6016014 -1.9134731 -0.81701979 -2.0743114 -379.19749 0 280500 -379.1975 -379.1975 -0.14561143 0.38512728 -0.533439 -0.28852256 -379.1975 0 280600 -379.1975 -379.1975 -1.0231169 0.77626808 -0.41041035 -3.4352084 -379.1975 0 280700 -379.1975 -379.1975 -0.013854189 -0.013582485 -0.0068054502 -0.021174631 -379.1975 0 280756 -379.1975 -379.1975 -0.0038050644 -0.0027152081 -0.010173652 0.0014736669 -379.1975 0 Loop time of 5.35471 on 1 procs for 546 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 = -379.19181227 -379.197499413 -379.197499413 Force two-norm initial, final = 1.36615 1.05415e-05 Force max component initial, final = 1.27817 8.9791e-06 Final line search alpha, max atom move = 1 8.9791e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2305 | 4.2305 | 4.2305 | 0.0 | 79.01 Neigh | 0.67283 | 0.67283 | 0.67283 | 0.0 | 12.57 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 2.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.02 Other | | 0.3029 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280756 -379.04642 -379.04642 376.7056 -336.70181 -26.08467 1492.9033 -379.04642 0 280800 -379.05299 -379.05299 283.78609 382.25843 493.08482 -23.984972 -379.05299 0 280900 -379.05344 -379.05344 13.106838 5.9595777 14.132369 19.228567 -379.05344 0 281000 -379.05348 -379.05348 -2.098605 -2.3447706 -2.4298272 -1.5212174 -379.05348 0 281100 -379.05348 -379.05348 0.11436962 -0.60051323 0.46053345 0.48308864 -379.05348 0 281200 -379.05348 -379.05348 0.0076057295 0.0024425994 -0.0085757981 0.028950387 -379.05348 0 281296 -379.05348 -379.05348 0.00022585997 -0.0006432468 0.00093302203 0.00038780468 -379.05348 0 Loop time of 5.34384 on 1 procs for 540 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 = -379.046415477 -379.05348124 -379.05348124 Force two-norm initial, final = 1.40928 1.33099e-06 Force max component initial, final = 1.31762 8.23738e-07 Final line search alpha, max atom move = 1 8.23738e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0566 | 4.0566 | 4.0566 | 0.0 | 75.91 Neigh | 0.74651 | 0.74651 | 0.74651 | 0.0 | 13.97 Comm | 0.17128 | 0.17128 | 0.17128 | 0.0 | 3.21 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.02 Other | | 0.3681 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 156 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 : 281296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281296 -378.90245 -378.90245 377.59166 -391.00251 6.8645975 1516.9129 -378.90245 0 281300 -378.90589 -378.90589 -737.55352 348.96253 -1724.1035 -837.51965 -378.90589 0 281400 -378.90894 -378.90894 23.199094 47.479946 5.1429118 16.974425 -378.90894 0 281500 -378.90899 -378.90899 8.9983199 4.0421933 6.9225452 16.030221 -378.90899 0 281600 -378.909 -378.909 0.60352887 1.0313189 -1.9895551 2.7688228 -378.909 0 281700 -378.909 -378.909 -0.11371425 -0.09031991 -0.038219039 -0.21260379 -378.909 0 281800 -378.909 -378.909 -0.0015504758 -0.0015624236 -0.0011122817 -0.0019767222 -378.909 0 281878 -378.909 -378.909 -0.00047749067 -0.00027393741 -0.00055630351 -0.0006022311 -378.909 0 Loop time of 5.65677 on 1 procs for 582 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 = -378.902449016 -378.908995488 -378.908995488 Force two-norm initial, final = 1.44167 7.6498e-07 Force max component initial, final = 1.3393 5.3164e-07 Final line search alpha, max atom move = 1 5.3164e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3821 | 4.3821 | 4.3821 | 0.0 | 77.47 Neigh | 0.68974 | 0.68974 | 0.68974 | 0.0 | 12.19 Comm | 0.16157 | 0.16157 | 0.16157 | 0.0 | 2.86 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.02 Other | | 0.4218 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281878 -378.76377 -378.76377 298.57784 -456.82168 -20.617053 1373.1723 -378.76377 0 281900 -378.76865 -378.76865 -4.9994599 45.985542 29.285172 -90.269094 -378.76865 0 282000 -378.76934 -378.76934 14.437646 8.9786576 -3.5188382 37.853118 -378.76934 0 282100 -378.76937 -378.76937 4.0062119 1.356963 3.4242657 7.237407 -378.76937 0 282200 -378.76937 -378.76937 0.18686825 -0.3098987 0.068336728 0.80216672 -378.76937 0 282300 -378.76937 -378.76937 -0.008832455 -0.049934194 -0.073005238 0.096442067 -378.76937 0 282400 -378.76937 -378.76937 -0.00057358831 -0.0031434551 -0.0035397274 0.0049624176 -378.76937 0 282500 -378.76937 -378.76937 -9.5439866e-06 9.8217712e-06 -4.8012335e-05 9.5586044e-06 -378.76937 0 282600 -378.76937 -378.76937 -1.8285934e-07 2.7869754e-06 -3.2338501e-06 -1.0170339e-07 -378.76937 0 282675 -378.76937 -378.76937 -5.466237e-08 -2.7275204e-08 -1.0452504e-07 -3.2186868e-08 -378.76937 0 Loop time of 7.28451 on 1 procs for 797 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 = -378.763773025 -378.769370585 -378.769370585 Force two-norm initial, final = 1.3353 9.99667e-11 Force max component initial, final = 1.21279 9.23349e-11 Final line search alpha, max atom move = 1 9.23349e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1083 | 6.1083 | 6.1083 | 0.0 | 83.85 Neigh | 0.43061 | 0.43061 | 0.43061 | 0.0 | 5.91 Comm | 0.23187 | 0.23187 | 0.23187 | 0.0 | 3.18 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0018051 | 0.0018051 | 0.0018051 | 0.0 | 0.02 Other | | 0.5116 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 282675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282675 -378.63632 -378.63632 277.9676 -442.56114 -2.3014712 1278.7654 -378.63632 0 282700 -378.64037 -378.64037 129.23462 98.395934 177.95915 111.34877 -378.64037 0 282800 -378.64104 -378.64104 27.193789 36.293654 26.238633 19.049081 -378.64104 0 282900 -378.64107 -378.64107 -0.58207293 -0.076593751 -0.78336811 -0.88625695 -378.64107 0 283000 -378.64107 -378.64107 0.58869789 -0.86163788 1.5947305 1.0330011 -378.64107 0 283100 -378.64107 -378.64107 -0.0015261504 0.010047406 -0.0099853028 -0.0046405546 -378.64107 0 283114 -378.64107 -378.64107 -0.094476686 -0.080536663 -0.12870128 -0.074192113 -378.64107 0 Loop time of 4.30802 on 1 procs for 439 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 = -378.636323123 -378.641065889 -378.641065889 Force two-norm initial, final = 1.24719 0.00014994 Force max component initial, final = 1.12971 0.000113721 Final line search alpha, max atom move = 1 0.000113721 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1361 | 3.1361 | 3.1361 | 0.0 | 72.80 Neigh | 0.56241 | 0.56241 | 0.56241 | 0.0 | 13.05 Comm | 0.066392 | 0.066392 | 0.066392 | 0.0 | 1.54 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.02 Other | | 0.542 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 283114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283114 -378.5246 -378.5246 248.84144 -392.33794 6.2893194 1132.5729 -378.5246 0 283200 -378.52825 -378.52825 -33.889741 2.1373852 -22.488947 -81.317663 -378.52825 0 283300 -378.52832 -378.52832 -1.3657718 -0.66751679 -3.6929551 0.26315653 -378.52832 0 283400 -378.52833 -378.52833 0.11488565 -0.87601795 0.17463295 1.0460419 -378.52833 0 283500 -378.52833 -378.52833 -0.010486303 0.049120703 0.021554976 -0.10213459 -378.52833 0 283590 -378.52833 -378.52833 -0.0027869329 0.0014648546 -0.0033402625 -0.0064853907 -378.52833 0 Loop time of 4.63224 on 1 procs for 476 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 = -378.524598463 -378.528327038 -378.528327038 Force two-norm initial, final = 1.10396 7.01136e-06 Force max component initial, final = 1.00082 5.73036e-06 Final line search alpha, max atom move = 1 5.73036e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5505 | 3.5505 | 3.5505 | 0.0 | 76.65 Neigh | 0.64581 | 0.64581 | 0.64581 | 0.0 | 13.94 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 2.63 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.02 Other | | 0.3129 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283590 -378.43274 -378.43274 257.46687 -325.81175 22.2843 1075.9281 -378.43274 0 283600 -378.43459 -378.43459 171.42125 119.30351 264.57536 130.38488 -378.43459 0 283700 -378.43557 -378.43557 3.9186858 -5.0947725 -14.287619 31.138449 -378.43557 0 283800 -378.43567 -378.43567 33.378965 83.557758 3.6464232 12.932714 -378.43567 0 283900 -378.43569 -378.43569 0.027674854 1.4272545 -3.2198542 1.8756242 -378.43569 0 284000 -378.43569 -378.43569 0.16402156 0.33183172 0.17307179 -0.012838823 -378.43569 0 284100 -378.43569 -378.43569 0.040012871 0.048077202 0.037281458 0.034679952 -378.43569 0 284200 -378.43569 -378.43569 0.00043313679 0.0011100177 0.00083153129 -0.00064213859 -378.43569 0 284300 -378.43569 -378.43569 3.584006e-07 -1.5993827e-05 -6.1833148e-06 2.3252343e-05 -378.43569 0 284353 -378.43569 -378.43569 3.2943873e-07 6.3185799e-08 4.4369187e-07 4.8143854e-07 -378.43569 0 Loop time of 7.47376 on 1 procs for 763 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 = -378.432739039 -378.435686624 -378.435686624 Force two-norm initial, final = 1.02811 4.23066e-09 Force max component initial, final = 0.951005 1.061e-09 Final line search alpha, max atom move = 1 1.061e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5494 | 5.5494 | 5.5494 | 0.0 | 74.25 Neigh | 0.98291 | 0.98291 | 0.98291 | 0.0 | 13.15 Comm | 0.28424 | 0.28424 | 0.28424 | 0.0 | 3.80 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.02 Other | | 0.6551 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 200 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284353 -378.36306 -378.36306 143.3059 -272.11839 103.89884 598.13725 -378.36306 0 284400 -378.3644 -378.3644 -40.26868 -85.003708 -53.955014 18.152683 -378.3644 0 284500 -378.36449 -378.36449 -0.382769 -0.37085717 -0.53091257 -0.24653726 -378.36449 0 284600 -378.36449 -378.36449 0.28583463 0.85099811 0.22931685 -0.22281107 -378.36449 0 284700 -378.36449 -378.36449 -0.020720958 -0.028736907 -0.11402115 0.080595186 -378.36449 0 284800 -378.36449 -378.36449 0.00043975287 -0.0013621154 0.00071728444 0.0019640895 -378.36449 0 284900 -378.36449 -378.36449 4.2001023e-05 0.00054525609 -0.00076165511 0.00034240209 -378.36449 0 285000 -378.36449 -378.36449 2.7660968e-06 -5.5452603e-06 6.1977054e-06 7.6458454e-06 -378.36449 0 285027 -378.36449 -378.36449 -1.1417581e-06 -4.5348402e-06 -1.9562729e-06 3.0658387e-06 -378.36449 0 Loop time of 6.08548 on 1 procs for 674 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 = -378.36305862 -378.364492986 -378.364492986 Force two-norm initial, final = 0.618655 5.23367e-09 Force max component initial, final = 0.528846 4.01067e-09 Final line search alpha, max atom move = 1 4.01067e-09 Iterations, force evaluations = 674 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0672 | 5.0672 | 5.0672 | 0.0 | 83.27 Neigh | 0.36897 | 0.36897 | 0.36897 | 0.0 | 6.06 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 2.30 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.017698 | 0.017698 | 0.017698 | 0.0 | 0.29 Other | | 0.4911 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 285027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285027 -378.31611 -378.31611 72.440109 -176.12021 96.487799 296.95274 -378.31611 0 285100 -378.31668 -378.31668 3.215033 2.5966318 2.875656 4.1728113 -378.31668 0 285200 -378.3167 -378.3167 0.72346543 0.66654131 3.4325334 -1.9286785 -378.3167 0 285300 -378.3167 -378.3167 0.10639939 -0.15761806 -0.37701664 0.85383288 -378.3167 0 285400 -378.3167 -378.3167 -0.10079323 -0.10851962 -0.10129773 -0.092562344 -378.3167 0 285500 -378.3167 -378.3167 -0.035532536 -0.061377433 0.010873563 -0.056093737 -378.3167 0 285590 -378.3167 -378.3167 -0.012675532 -0.014534082 -0.037679677 0.014187162 -378.3167 0 Loop time of 4.99855 on 1 procs for 563 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 = -378.316106682 -378.316704992 -378.316704992 Force two-norm initial, final = 0.34268 4.49424e-05 Force max component initial, final = 0.262599 3.33207e-05 Final line search alpha, max atom move = 1 3.33207e-05 Iterations, force evaluations = 563 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1615 | 4.1615 | 4.1615 | 0.0 | 83.25 Neigh | 0.23794 | 0.23794 | 0.23794 | 0.0 | 4.76 Comm | 0.13158 | 0.13158 | 0.13158 | 0.0 | 2.63 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.02 Other | | 0.4661 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 285590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285590 -378.29211 -378.29211 50.355485 -92.273859 4.2647037 239.07561 -378.29211 0 285600 -378.29222 -378.29222 34.767597 30.61564 51.311438 22.375714 -378.29222 0 285700 -378.29228 -378.29228 -0.87292227 -0.88550088 -0.69802611 -1.0352398 -378.29228 0 285800 -378.29228 -378.29228 -1.3802777 -2.7657086 0.21324727 -1.5883718 -378.29228 0 285900 -378.29228 -378.29228 -0.17455114 0.40595575 -0.33203763 -0.59757153 -378.29228 0 286000 -378.29228 -378.29228 0.07359009 0.12008932 0.042215499 0.058465447 -378.29228 0 286056 -378.29228 -378.29228 0.00097121401 0.0055532748 -0.0058117624 0.0031721297 -378.29228 0 Loop time of 4.10705 on 1 procs for 466 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 = -378.29210987 -378.292278148 -378.292278148 Force two-norm initial, final = 0.235839 8.35501e-06 Force max component initial, final = 0.211434 5.13999e-06 Final line search alpha, max atom move = 1 5.13999e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.303 | 3.303 | 3.303 | 0.0 | 80.42 Neigh | 0.11914 | 0.11914 | 0.11914 | 0.0 | 2.90 Comm | 0.19141 | 0.19141 | 0.19141 | 0.0 | 4.66 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.017319 | 0.017319 | 0.017319 | 0.0 | 0.42 Other | | 0.476 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 286056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286056 -378.29232 -378.29232 1.9413176 51.331441 36.842957 -82.350446 -378.29232 0 286100 -378.29235 -378.29235 12.566339 5.5037572 4.6109171 27.584343 -378.29235 0 286200 -378.29236 -378.29236 6.2821145 12.964658 12.973814 -7.0921287 -378.29236 0 286300 -378.29237 -378.29237 1.1420659 1.8443781 -1.9343931 3.5162128 -378.29237 0 286400 -378.29237 -378.29237 -0.15182871 0.045179083 -0.33996296 -0.16070225 -378.29237 0 286500 -378.29237 -378.29237 -0.0089061607 -0.0017713407 -0.017762452 -0.0071846891 -378.29237 0 286600 -378.29237 -378.29237 -2.4247431e-05 0.00013880722 2.0873858e-05 -0.00023242337 -378.29237 0 286635 -378.29237 -378.29237 2.7097143e-05 0.0001427187 -0.00011593898 5.4511701e-05 -378.29237 0 Loop time of 5.57924 on 1 procs for 579 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 = -378.292316226 -378.29236933 -378.29236933 Force two-norm initial, final = 0.0930407 3.07814e-07 Force max component initial, final = 0.0728329 1.26219e-07 Final line search alpha, max atom move = 1 1.26219e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0775 | 4.0775 | 4.0775 | 0.0 | 73.08 Neigh | 0.65494 | 0.65494 | 0.65494 | 0.0 | 11.74 Comm | 0.34014 | 0.34014 | 0.34014 | 0.0 | 6.10 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.02 Other | | 0.5052 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 146 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286635 -378.31668 -378.31668 1.4861565 165.22525 33.855321 -194.62211 -378.31668 0 286700 -378.31691 -378.31691 -11.15807 -23.360401 -17.145547 7.0317381 -378.31691 0 286800 -378.31692 -378.31692 -1.1361587 0.099144231 0.18377381 -3.6913941 -378.31692 0 286900 -378.31692 -378.31692 0.49265857 0.46690266 0.67738207 0.33369098 -378.31692 0 287000 -378.31692 -378.31692 -0.00071434763 -0.0017133825 0.00020572696 -0.00063538731 -378.31692 0 287066 -378.31692 -378.31692 -8.6395189e-06 0.00026789962 -0.00035033014 5.6511965e-05 -378.31692 0 Loop time of 3.91693 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.316679743 -378.31692273 -378.31692273 Force two-norm initial, final = 0.238113 9.88212e-07 Force max component initial, final = 0.172125 3.09819e-07 Final line search alpha, max atom move = 1 3.09819e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0554 | 3.0554 | 3.0554 | 0.0 | 78.01 Neigh | 0.28614 | 0.28614 | 0.28614 | 0.0 | 7.31 Comm | 0.15874 | 0.15874 | 0.15874 | 0.0 | 4.05 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.03 Other | | 0.4153 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 287066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287066 -378.36525 -378.36525 -141.05748 183.64665 -96.806435 -510.01266 -378.36525 0 287100 -378.36595 -378.36595 -35.47235 -55.626357 -52.599692 1.8090007 -378.36595 0 287200 -378.36602 -378.36602 6.2028485 5.492441 13.671455 -0.55535067 -378.36602 0 287300 -378.36603 -378.36603 1.7463614 1.7092138 2.2170713 1.3127992 -378.36603 0 287400 -378.36603 -378.36603 0.28017157 0.23261205 -0.52029534 1.128198 -378.36603 0 287500 -378.36603 -378.36603 -0.13169434 -0.18428844 -0.20169393 -0.0091006623 -378.36603 0 287600 -378.36603 -378.36603 0.079577571 0.06737737 0.10367922 0.067676127 -378.36603 0 287700 -378.36603 -378.36603 -0.0050211215 0.0018549618 0.0034549436 -0.02037327 -378.36603 0 287800 -378.36603 -378.36603 0.01203107 0.015215107 0.011030699 0.0098474042 -378.36603 0 287821 -378.36603 -378.36603 -0.00018862954 -0.00030173986 -0.0046003496 0.0043362008 -378.36603 0 Loop time of 7.13926 on 1 procs for 755 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 = -378.36525413 -378.366030867 -378.366030867 Force two-norm initial, final = 0.506614 5.62117e-06 Force max component initial, final = 0.451037 4.06812e-06 Final line search alpha, max atom move = 1 4.06812e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6991 | 5.6991 | 5.6991 | 0.0 | 79.83 Neigh | 0.75841 | 0.75841 | 0.75841 | 0.0 | 10.62 Comm | 0.16702 | 0.16702 | 0.16702 | 0.0 | 2.34 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.25 Other | | 0.4965 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 156 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 : 287821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287821 -378.43788 -378.43788 -235.64415 192.04959 -105.5 -793.48205 -378.43788 0 287900 -378.43953 -378.43953 36.15768 11.727567 10.101757 86.643716 -378.43953 0 288000 -378.4396 -378.4396 9.5446653 9.5858212 5.9317041 13.116471 -378.4396 0 288100 -378.4396 -378.4396 0.73231685 -0.052945388 0.35772466 1.8921713 -378.4396 0 288200 -378.4396 -378.4396 -0.68896625 -0.15910572 -0.80632731 -1.1014657 -378.4396 0 288300 -378.4396 -378.4396 -0.0039042729 -0.061684506 -0.0052331213 0.055204809 -378.4396 0 288400 -378.4396 -378.4396 -5.3256298e-06 -1.8586308e-05 -5.7054533e-05 5.9663951e-05 -378.4396 0 288475 -378.4396 -378.4396 2.4093635e-05 -7.3303918e-05 1.3224868e-05 0.00013235995 -378.4396 0 Loop time of 6.98855 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.437877011 -378.439600193 -378.439600193 Force two-norm initial, final = 0.755596 1.34663e-07 Force max component initial, final = 0.701632 1.1704e-07 Final line search alpha, max atom move = 1 1.1704e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9858 | 4.9858 | 4.9858 | 0.0 | 71.34 Neigh | 1.2505 | 1.2505 | 1.2505 | 0.0 | 17.89 Comm | 0.26241 | 0.26241 | 0.26241 | 0.0 | 3.75 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.02 Other | | 0.488 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 288 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288475 -378.53285 -378.53285 -206.49034 256.70601 48.767011 -924.94404 -378.53285 0 288500 -378.53507 -378.53507 -98.458193 -76.957145 -131.38695 -87.030483 -378.53507 0 288600 -378.53542 -378.53542 -44.852133 -64.220254 -70.088674 -0.24747212 -378.53542 0 288700 -378.53547 -378.53547 0.68430351 2.8289591 2.6198368 -3.3958854 -378.53547 0 288800 -378.53547 -378.53547 0.33162485 2.8968251 3.1600784 -5.062029 -378.53547 0 288886 -378.53547 -378.53547 -0.018144652 -0.020600341 -0.012466694 -0.021366922 -378.53547 0 Loop time of 5.10018 on 1 procs for 411 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 = -378.532852467 -378.535469777 -378.535469777 Force two-norm initial, final = 0.886206 5.65317e-05 Force max component initial, final = 0.817696 1.88904e-05 Final line search alpha, max atom move = 1 1.88904e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1972 | 3.1972 | 3.1972 | 0.0 | 62.69 Neigh | 1.402 | 1.402 | 1.402 | 0.0 | 27.49 Comm | 0.23094 | 0.23094 | 0.23094 | 0.0 | 4.53 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.02 Other | | 0.2688 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 316 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288886 -378.64851 -378.64851 -245.55537 308.18134 54.06122 -1098.9087 -378.64851 0 288900 -378.65112 -378.65112 -167.89674 -57.960884 -115.55131 -330.17803 -378.65112 0 289000 -378.65207 -378.65207 -19.263435 5.586402 -2.0238073 -61.3529 -378.65207 0 289100 -378.65217 -378.65217 -6.7242917 -0.18047434 0.80572033 -20.798121 -378.65217 0 289200 -378.65217 -378.65217 -1.4926577 -1.1593199 -1.6397511 -1.6789021 -378.65217 0 289300 -378.65217 -378.65217 0.023849829 0.012382292 0.10745837 -0.048291173 -378.65217 0 289400 -378.65217 -378.65217 -0.029043281 -0.023854808 -0.029702651 -0.033572384 -378.65217 0 289500 -378.65217 -378.65217 2.1569426e-05 -3.4605906e-05 -0.00028970796 0.00038902214 -378.65217 0 289600 -378.65217 -378.65217 2.44566e-07 3.7029406e-06 -3.2125236e-06 2.43281e-07 -378.65217 0 289647 -378.65217 -378.65217 4.9903777e-08 -2.5048646e-07 3.2741787e-07 7.277992e-08 -378.65217 0 Loop time of 8.50395 on 1 procs for 761 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 = -378.648509186 -378.652172146 -378.652172146 Force two-norm initial, final = 1.0534 2.10257e-09 Force max component initial, final = 0.971253 5.88949e-10 Final line search alpha, max atom move = 1 5.88949e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8361 | 5.8361 | 5.8361 | 0.0 | 68.63 Neigh | 1.8932 | 1.8932 | 1.8932 | 0.0 | 22.26 Comm | 0.28805 | 0.28805 | 0.28805 | 0.0 | 3.39 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.02 Other | | 0.4844 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 408 Dangerous builds = 391 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289647 -378.78006 -378.78006 -249.21651 361.64155 65.662438 -1174.9535 -378.78006 0 289700 -378.78433 -378.78433 -54.176188 -9.2159474 -50.408246 -102.90437 -378.78433 0 289800 -378.78455 -378.78455 -2.8168888 -3.0248154 -3.6017542 -1.8240969 -378.78455 0 289900 -378.78457 -378.78457 0.031424354 -4.6703577 0.82961774 3.935013 -378.78457 0 290000 -378.78457 -378.78457 0.58898652 -2.233747 1.5129645 2.487742 -378.78457 0 290100 -378.78457 -378.78457 -0.00062920792 -0.0090603546 -0.0020191986 0.0091919295 -378.78457 0 290200 -378.78457 -378.78457 -7.0554684e-06 -0.00011417776 -7.4351645e-05 0.000167363 -378.78457 0 290279 -378.78457 -378.78457 -2.5261571e-06 -5.4133541e-06 -7.0699609e-06 4.9048437e-06 -378.78457 0 Loop time of 6.08704 on 1 procs for 632 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.780064149 -378.784569614 -378.784569614 Force two-norm initial, final = 1.13838 1.76914e-08 Force max component initial, final = 1.03821 6.24585e-09 Final line search alpha, max atom move = 1 6.24585e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9409 | 4.9409 | 4.9409 | 0.0 | 81.17 Neigh | 0.61851 | 0.61851 | 0.61851 | 0.0 | 10.16 Comm | 0.16056 | 0.16056 | 0.16056 | 0.0 | 2.64 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.02 Other | | 0.3654 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 148 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 : 290279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290279 -378.92263 -378.92263 -267.15957 472.33305 21.927672 -1295.7394 -378.92263 0 290300 -378.92698 -378.92698 -8.4092119 -78.596343 -270.16828 323.53698 -378.92698 0 290400 -378.92798 -378.92798 -20.513043 -23.832933 -21.298151 -16.408045 -378.92798 0 290500 -378.92802 -378.92802 -0.2949886 0.89337406 -0.56745699 -1.2108829 -378.92802 0 290600 -378.92802 -378.92802 -0.52378978 -0.68343849 -0.26451868 -0.62341218 -378.92802 0 290700 -378.92802 -378.92802 1.3003167e-07 0.0054997779 0.00079328677 -0.0062926745 -378.92802 0 290800 -378.92802 -378.92802 3.4464469e-08 -5.7106264e-07 7.419031e-07 -6.7447058e-08 -378.92802 0 290900 -378.92802 -378.92802 -2.4845431e-08 8.1141832e-09 -1.8085858e-08 -6.4564618e-08 -378.92802 0 290911 -378.92802 -378.92802 2.9799689e-09 2.6761417e-08 -6.8804307e-09 -1.0941079e-08 -378.92802 0 Loop time of 6.04596 on 1 procs for 632 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 = -378.922630121 -378.928024739 -378.928024739 Force two-norm initial, final = 1.27046 2.67161e-11 Force max component initial, final = 1.14466 2.36292e-11 Final line search alpha, max atom move = 1 2.36292e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.879 | 4.879 | 4.879 | 0.0 | 80.70 Neigh | 0.66101 | 0.66101 | 0.66101 | 0.0 | 10.93 Comm | 0.15543 | 0.15543 | 0.15543 | 0.0 | 2.57 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.02 Other | | 0.3488 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290911 -379.06912 -379.06912 -269.54488 454.09841 48.525712 -1311.2588 -379.06912 0 291000 -379.07474 -379.07474 -22.098392 -12.112899 -68.16702 13.984743 -379.07474 0 291100 -379.07486 -379.07486 1.8856412 2.1331434 7.8030561 -4.2792761 -379.07486 0 291200 -379.07487 -379.07487 -2.1650151 -2.6714882 -1.7141047 -2.1094525 -379.07487 0 291300 -379.07487 -379.07487 -0.11842808 -0.14766619 0.11321662 -0.32083466 -379.07487 0 291386 -379.07487 -379.07487 0.011138187 0.010020482 0.009992407 0.013401673 -379.07487 0 Loop time of 4.81928 on 1 procs for 475 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 = -379.06912341 -379.074866306 -379.074866306 Force two-norm initial, final = 1.28032 2.45856e-05 Force max component initial, final = 1.15807 1.1838e-05 Final line search alpha, max atom move = 1 1.1838e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3288 | 3.3288 | 3.3288 | 0.0 | 69.07 Neigh | 0.66512 | 0.66512 | 0.66512 | 0.0 | 13.80 Comm | 0.22156 | 0.22156 | 0.22156 | 0.0 | 4.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.033614 | 0.033614 | 0.033614 | 0.0 | 0.70 Other | | 0.57 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 159 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 : 291386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291386 -379.21238 -379.21238 -259.77574 401.80679 80.63114 -1261.7652 -379.21238 0 291400 -379.21663 -379.21663 -310.4357 -461.77939 -313.0727 -156.455 -379.21663 0 291500 -379.21785 -379.21785 5.8684966 2.6035724 50.251327 -35.24941 -379.21785 0 291600 -379.2179 -379.2179 1.8947106 1.7561422 2.5321926 1.395797 -379.2179 0 291700 -379.2179 -379.2179 2.0832825 1.6756706 1.6194914 2.9546854 -379.2179 0 291800 -379.2179 -379.2179 -0.7385483 -1.3753523 -1.0478448 0.20755229 -379.2179 0 291900 -379.2179 -379.2179 0.13695371 0.28005274 0.23492388 -0.1041155 -379.2179 0 292000 -379.2179 -379.2179 0.023978432 0.040311882 0.038317624 -0.0066942088 -379.2179 0 292064 -379.2179 -379.2179 0.00023077738 7.6651697e-05 0.0014995403 -0.00088385986 -379.2179 0 Loop time of 6.37483 on 1 procs for 678 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 = -379.212381625 -379.217898981 -379.217898981 Force two-norm initial, final = 1.22478 3.78462e-06 Force max component initial, final = 1.11403 1.32369e-06 Final line search alpha, max atom move = 1 1.32369e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2385 | 5.2385 | 5.2385 | 0.0 | 82.17 Neigh | 0.53681 | 0.53681 | 0.53681 | 0.0 | 8.42 Comm | 0.17693 | 0.17693 | 0.17693 | 0.0 | 2.78 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.017761 | 0.017761 | 0.017761 | 0.0 | 0.28 Other | | 0.4046 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 130 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 : 292064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292064 -379.3433 -379.3433 -234.21992 312.48857 121.23106 -1136.3794 -379.3433 0 292100 -379.34751 -379.34751 57.792412 57.500953 78.889913 36.986368 -379.34751 0 292200 -379.3481 -379.3481 -19.023942 -29.561111 -23.673913 -3.8368018 -379.3481 0 292300 -379.34812 -379.34812 -0.43384599 -0.43645743 -0.7996691 -0.065411449 -379.34812 0 292400 -379.34812 -379.34812 0.064770568 -2.0235146 0.95280976 1.2650165 -379.34812 0 292500 -379.34812 -379.34812 -0.73161658 -0.81641539 -0.23446868 -1.1439657 -379.34812 0 292600 -379.34812 -379.34812 -1.0530946 -1.3107956 -0.92272694 -0.92576118 -379.34812 0 292700 -379.34812 -379.34812 -0.25882758 -0.36120779 -0.24637091 -0.16890405 -379.34812 0 292800 -379.34812 -379.34812 0.002885539 0.0029129999 0.0029395053 0.0028041118 -379.34812 0 292805 -379.34812 -379.34812 -0.027764302 -0.021641882 -0.042000632 -0.019650393 -379.34812 0 Loop time of 7.3745 on 1 procs for 741 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 = -379.343296746 -379.348123785 -379.348123785 Force two-norm initial, final = 1.09544 4.52679e-05 Force max component initial, final = 1.00305 3.70634e-05 Final line search alpha, max atom move = 1 3.70634e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7157 | 5.7157 | 5.7157 | 0.0 | 77.51 Neigh | 1.0115 | 1.0115 | 1.0115 | 0.0 | 13.72 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 3.44 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.02 Other | | 0.3913 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 214 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292805 -379.45223 -379.45223 -191.6461 188.26522 172.52444 -935.72795 -379.45223 0 292900 -379.4556 -379.4556 -24.546291 3.5298417 7.4440369 -84.612752 -379.4556 0 293000 -379.45576 -379.45576 11.877076 6.8680065 11.917902 16.845319 -379.45576 0 293100 -379.45577 -379.45577 1.4986183 0.10286515 2.8719768 1.5210129 -379.45577 0 293200 -379.45577 -379.45577 0.30458949 0.25334914 0.30808145 0.35233789 -379.45577 0 293300 -379.45577 -379.45577 -0.21662608 -0.58115861 -0.19771669 0.12899707 -379.45577 0 293400 -379.45577 -379.45577 0.029507283 0.066623636 0.17331442 -0.15141621 -379.45577 0 293500 -379.45577 -379.45577 0.026338381 -0.0027793797 0.014247238 0.067547285 -379.45577 0 293600 -379.45577 -379.45577 -0.00055512456 -0.00049493077 -0.00053090324 -0.00063953967 -379.45577 0 293700 -379.45577 -379.45577 -4.9897169e-07 -1.9651527e-07 -1.4984236e-06 1.9802377e-07 -379.45577 0 293724 -379.45577 -379.45577 -1.2105144e-08 -2.672644e-07 -6.5050657e-08 2.9599962e-07 -379.45577 0 Loop time of 9.09508 on 1 procs for 919 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 = -379.452228981 -379.455773768 -379.455773768 Force two-norm initial, final = 0.898146 6.14626e-10 Force max component initial, final = 0.825723 2.61251e-10 Final line search alpha, max atom move = 1 2.61251e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5626 | 6.5626 | 6.5626 | 0.0 | 72.16 Neigh | 1.2699 | 1.2699 | 1.2699 | 0.0 | 13.96 Comm | 0.3658 | 0.3658 | 0.3658 | 0.0 | 4.02 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.20 Other | | 0.8781 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 266 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293724 -379.53024 -379.53024 -134.41711 36.65061 228.41947 -668.32142 -379.53024 0 293800 -379.5318 -379.5318 68.961606 85.755304 98.736786 22.392729 -379.5318 0 293900 -379.53188 -379.53188 -0.38562754 9.6973795 -0.34597043 -10.508292 -379.53188 0 294000 -379.53188 -379.53188 -1.0476999 -1.1056015 -2.152436 0.11493769 -379.53188 0 294100 -379.53188 -379.53188 -0.012599759 -0.12562922 0.04713692 0.040693021 -379.53188 0 294200 -379.53188 -379.53188 0.012007235 -0.067262571 -0.00057284593 0.10385712 -379.53188 0 294300 -379.53188 -379.53188 0.0014835405 0.0013867872 0.0023801445 0.0006836897 -379.53188 0 294400 -379.53188 -379.53188 1.2192961e-05 -3.1637198e-05 8.4697574e-05 -1.6481492e-05 -379.53188 0 294418 -379.53188 -379.53188 1.2034428e-05 0.00015460384 4.7096572e-05 -0.00016559713 -379.53188 0 Loop time of 6.95273 on 1 procs for 694 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.53023827 -379.531883066 -379.531883066 Force two-norm initial, final = 0.65466 2.07028e-07 Force max component initial, final = 0.589623 1.46117e-07 Final line search alpha, max atom move = 1 1.46117e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3872 | 5.3872 | 5.3872 | 0.0 | 77.48 Neigh | 0.85769 | 0.85769 | 0.85769 | 0.0 | 12.34 Comm | 0.23313 | 0.23313 | 0.23313 | 0.0 | 3.35 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.02 Other | | 0.4727 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 204 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294418 -379.57202 -379.57202 -24.016306 -8.2680348 279.49393 -343.27481 -379.57202 0 294500 -379.57248 -379.57248 4.8327106 -1.4011312 -5.2820924 21.181355 -379.57248 0 294600 -379.5725 -379.5725 2.1315786 1.5821623 4.7910247 0.021548632 -379.5725 0 294700 -379.5725 -379.5725 1.028845 0.13864614 2.0121349 0.93575405 -379.5725 0 294800 -379.5725 -379.5725 -0.011267112 0.13859514 -0.14705604 -0.025340438 -379.5725 0 294900 -379.5725 -379.5725 0.0036420441 -0.02575359 0.089698205 -0.053018482 -379.5725 0 295000 -379.5725 -379.5725 2.0377317e-05 0.00019705588 -8.5321632e-05 -5.0602301e-05 -379.5725 0 295068 -379.5725 -379.5725 -0.00016644838 -0.00033974636 0.00036385675 -0.00052345554 -379.5725 0 Loop time of 6.27747 on 1 procs for 650 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 = -379.572018646 -379.572497479 -379.572497479 Force two-norm initial, final = 0.404768 6.38275e-07 Force max component initial, final = 0.302819 4.61817e-07 Final line search alpha, max atom move = 1 4.61817e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9416 | 4.9416 | 4.9416 | 0.0 | 78.72 Neigh | 0.68833 | 0.68833 | 0.68833 | 0.0 | 10.97 Comm | 0.26333 | 0.26333 | 0.26333 | 0.0 | 4.19 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.02 Other | | 0.3824 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 146 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295068 -379.57769 -379.57769 -80.995016 -387.18748 204.98841 -60.785982 -379.57769 0 295100 -379.57777 -379.57777 -1.1286378 0.61845532 -0.36354114 -3.6408276 -379.57777 0 295200 -379.57777 -379.57777 5.2063556 5.3601948 6.5441733 3.7146988 -379.57777 0 295300 -379.57777 -379.57777 0.03505955 -0.097802275 0.06343632 0.1395446 -379.57777 0 295400 -379.57777 -379.57777 -0.093253081 -0.077448687 0.0074458079 -0.20975636 -379.57777 0 295500 -379.57777 -379.57777 0.0001351072 0.00010434253 6.4043395e-05 0.00023693568 -379.57777 0 295600 -379.57777 -379.57777 6.5274164e-08 -2.8840839e-07 4.9594706e-07 -1.1716182e-08 -379.57777 0 295614 -379.57777 -379.57777 -4.7847458e-07 -5.3953771e-07 -4.6353293e-07 -4.323531e-07 -379.57777 0 Loop time of 4.69105 on 1 procs for 546 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 = -379.577691038 -379.577773888 -379.577773888 Force two-norm initial, final = 0.391392 1.46537e-09 Force max component initial, final = 0.341548 4.76003e-10 Final line search alpha, max atom move = 1 4.76003e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1347 | 4.1347 | 4.1347 | 0.0 | 88.14 Neigh | 0.058952 | 0.058952 | 0.058952 | 0.0 | 1.26 Comm | 0.096951 | 0.096951 | 0.096951 | 0.0 | 2.07 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.399 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295614 -379.55099 -379.55099 141.12325 -363.27292 300.43011 486.21256 -379.55099 0 295700 -379.55159 -379.55159 -6.8045983 17.766031 -7.279971 -30.899855 -379.55159 0 295800 -379.55162 -379.55162 3.1842485 1.3857673 5.1831905 2.9837877 -379.55162 0 295900 -379.55163 -379.55163 -0.76214143 -0.86669171 -3.4276294 2.0078968 -379.55163 0 296000 -379.55163 -379.55163 -0.075783841 0.20432017 0.22868381 -0.6603555 -379.55163 0 296100 -379.55163 -379.55163 -0.0056567058 -0.062125814 0.082254549 -0.037098853 -379.55163 0 296200 -379.55163 -379.55163 -2.3068619e-05 7.6586816e-05 -0.00011641418 -2.9378491e-05 -379.55163 0 296207 -379.55163 -379.55163 0.00098718059 0.0014144144 0.00074735656 0.0007997708 -379.55163 0 Loop time of 5.55579 on 1 procs for 593 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 = -379.550986183 -379.551627064 -379.551627064 Force two-norm initial, final = 0.604087 1.58415e-06 Force max component initial, final = 0.428875 1.24804e-06 Final line search alpha, max atom move = 1 1.24804e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4675 | 4.4675 | 4.4675 | 0.0 | 80.41 Neigh | 0.48625 | 0.48625 | 0.48625 | 0.0 | 8.75 Comm | 0.13865 | 0.13865 | 0.13865 | 0.0 | 2.50 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.03 Other | | 0.4617 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296207 -379.49738 -379.49738 168.1334 -532.41232 360.91776 675.89477 -379.49738 0 296300 -379.4986 -379.4986 -8.5074607 -8.9110273 -7.4347606 -9.1765944 -379.4986 0 296400 -379.49866 -379.49866 1.8069715 -4.0696321 2.8786324 6.6119143 -379.49866 0 296500 -379.49866 -379.49866 -0.43836088 -0.90453331 -1.2169665 0.80641718 -379.49866 0 296600 -379.49866 -379.49866 -0.079862995 -0.090689573 -0.093975426 -0.054923986 -379.49866 0 296700 -379.49866 -379.49866 -0.0011117473 -0.0040892712 -0.0031978233 0.0039518528 -379.49866 0 296798 -379.49866 -379.49866 -1.5588002e-05 2.384134e-05 -4.146231e-05 -2.9143035e-05 -379.49866 0 Loop time of 5.69977 on 1 procs for 591 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 = -379.497376012 -379.498660101 -379.498660101 Force two-norm initial, final = 0.836622 4.97994e-08 Force max component initial, final = 0.596253 3.65758e-08 Final line search alpha, max atom move = 1 3.65758e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5312 | 4.5312 | 4.5312 | 0.0 | 79.50 Neigh | 0.65278 | 0.65278 | 0.65278 | 0.0 | 11.45 Comm | 0.17673 | 0.17673 | 0.17673 | 0.0 | 3.10 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.31 Other | | 0.3213 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296798 -379.4352 -379.4352 68.730986 -96.43058 -199.88238 502.50592 -379.4352 0 296800 -379.43529 -379.43529 210.27409 241.00289 301.1664 88.652979 -379.43529 0 296900 -379.43623 -379.43623 8.3310572 -2.6927865 -11.756719 39.442677 -379.43623 0 297000 -379.43624 -379.43624 -3.0594069 -3.6328896 -4.2683385 -1.2769926 -379.43624 0 297100 -379.43624 -379.43624 0.49725382 0.96137726 -0.21893843 0.74932263 -379.43624 0 297200 -379.43624 -379.43624 -0.043972468 0.024635285 0.0082097676 -0.16476246 -379.43624 0 297300 -379.43624 -379.43624 0.0071592889 0.021052543 0.019486712 -0.019061389 -379.43624 0 297400 -379.43624 -379.43624 0.053018092 0.055344247 0.034017541 0.069692489 -379.43624 0 297482 -379.43624 -379.43624 0.0061044997 0.0049294148 -0.0028027877 0.016186872 -379.43624 0 Loop time of 6.41923 on 1 procs for 684 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.435200446 -379.436241232 -379.436241232 Force two-norm initial, final = 0.510684 1.70542e-05 Force max component initial, final = 0.443368 1.42804e-05 Final line search alpha, max atom move = 1 1.42804e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9419 | 4.9419 | 4.9419 | 0.0 | 76.99 Neigh | 0.57401 | 0.57401 | 0.57401 | 0.0 | 8.94 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 3.09 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.02 Other | | 0.7034 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 127 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297482 -379.35408 -379.35408 100.47009 -561.09817 304.06584 558.44259 -379.35408 0 297500 -379.35555 -379.35555 6.5328389 54.545565 -63.47639 28.529342 -379.35555 0 297600 -379.35575 -379.35575 18.523479 49.771952 -13.136731 18.935216 -379.35575 0 297700 -379.35577 -379.35577 -3.022198 -2.0764187 -4.4894077 -2.5007677 -379.35577 0 297800 -379.35577 -379.35577 -1.6546608 1.4479534 -2.3603701 -4.0515658 -379.35577 0 297900 -379.35577 -379.35577 0.061805625 0.0002486221 -0.56979599 0.75496425 -379.35577 0 298000 -379.35577 -379.35577 -0.63874355 -1.1373495 -0.30499461 -0.47388657 -379.35577 0 298100 -379.35577 -379.35577 -0.00036377082 -0.025814068 0.0024344704 0.022288286 -379.35577 0 298200 -379.35577 -379.35577 -3.6647713e-06 1.5524862e-06 -7.7680818e-06 -4.7787181e-06 -379.35577 0 298228 -379.35577 -379.35577 -9.1185392e-05 -0.0001660548 0.00012054008 -0.00022804145 -379.35577 0 Loop time of 6.83317 on 1 procs for 746 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 = -379.354077781 -379.355770315 -379.355770315 Force two-norm initial, final = 0.7783 3.56641e-07 Force max component initial, final = 0.495111 2.01205e-07 Final line search alpha, max atom move = 1 2.01205e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7983 | 5.7983 | 5.7983 | 0.0 | 84.86 Neigh | 0.48114 | 0.48114 | 0.48114 | 0.0 | 7.04 Comm | 0.18086 | 0.18086 | 0.18086 | 0.0 | 2.65 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.02 Other | | 0.371 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298228 -379.26606 -379.26606 163.18188 -610.11631 285.81808 813.84387 -379.26606 0 298300 -379.2683 -379.2683 -7.3942753 2.1124207 -17.868514 -6.426733 -379.2683 0 298400 -379.26835 -379.26835 0.49785115 0.65769887 0.81306109 0.022793497 -379.26835 0 298500 -379.26835 -379.26835 0.59806682 0.78832871 0.36059056 0.64528118 -379.26835 0 298600 -379.26835 -379.26835 0.35611936 0.38258846 0.28472827 0.40104134 -379.26835 0 298700 -379.26835 -379.26835 -0.042423842 -0.087618177 -0.061607795 0.021954445 -379.26835 0 298800 -379.26835 -379.26835 -1.5047178e-06 -0.00011095877 8.83552e-05 1.8089412e-05 -379.26835 0 298900 -379.26835 -379.26835 8.3575144e-07 6.7771637e-07 8.8861274e-07 9.409252e-07 -379.26835 0 299000 -379.26835 -379.26835 -8.0689304e-09 -1.5855381e-07 2.2231494e-07 -8.7967928e-08 -379.26835 0 299079 -379.26835 -379.26835 -1.1044806e-08 -1.1752592e-08 -1.2482164e-08 -8.8996611e-09 -379.26835 0 Loop time of 7.64341 on 1 procs for 851 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 = -379.266063215 -379.268348295 -379.268348295 Force two-norm initial, final = 0.962054 1.8191e-11 Force max component initial, final = 0.718208 1.1015e-11 Final line search alpha, max atom move = 1 1.1015e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2088 | 6.2088 | 6.2088 | 0.0 | 81.23 Neigh | 0.39055 | 0.39055 | 0.39055 | 0.0 | 5.11 Comm | 0.23617 | 0.23617 | 0.23617 | 0.0 | 3.09 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.02 Other | | 0.8057 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 299079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299079 -379.17862 -379.17862 95.121471 -591.83966 256.03702 621.16705 -379.17862 0 299100 -379.18041 -379.18041 -39.777869 -51.725338 -38.781947 -28.82632 -379.18041 0 299200 -379.18089 -379.18089 4.3103052 2.7866544 0.99023911 9.1540222 -379.18089 0 299300 -379.18091 -379.18091 3.5225702 -4.9910897 7.7048803 7.8539202 -379.18091 0 299400 -379.18091 -379.18091 -0.074781104 -1.7474071 0.011722668 1.5113411 -379.18091 0 299500 -379.18091 -379.18091 0.015599558 -0.068598034 0.038379788 0.077016919 -379.18091 0 299600 -379.18091 -379.18091 0.050212855 0.094733063 -0.066186854 0.12209235 -379.18091 0 299700 -379.18091 -379.18091 0.068789436 0.054105034 0.105035 0.047228278 -379.18091 0 299800 -379.18091 -379.18091 -0.0022077969 -0.017073066 0.014248482 -0.0037988068 -379.18091 0 299887 -379.18091 -379.18091 0.00086781309 0.00027317982 0.00070174193 0.0016285175 -379.18091 0 Loop time of 7.37571 on 1 procs for 808 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 = -379.178619953 -379.180911152 -379.180911152 Force two-norm initial, final = 0.822547 1.5929e-06 Force max component initial, final = 0.548248 1.43714e-06 Final line search alpha, max atom move = 1 1.43714e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0086 | 6.0086 | 6.0086 | 0.0 | 81.47 Neigh | 0.46419 | 0.46419 | 0.46419 | 0.0 | 6.29 Comm | 0.21777 | 0.21777 | 0.21777 | 0.0 | 2.95 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.02 Other | | 0.6831 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 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 : 299887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299887 -379.09913 -379.09913 82.695524 -517.59061 218.76673 546.91045 -379.09913 0 299900 -379.10018 -379.10018 9.7791501 254.00718 12.626019 -237.29575 -379.10018 0 300000 -379.10084 -379.10084 -4.1462735 -4.7716838 -3.7878614 -3.8792752 -379.10084 0 300100 -379.10087 -379.10087 -3.7721071 0.47997487 -0.95790457 -10.838392 -379.10087 0 300200 -379.10087 -379.10087 1.5784542 1.0494227 0.89250618 2.7934336 -379.10087 0 300300 -379.10087 -379.10087 0.0026435363 -0.14381726 -0.02281194 0.17455981 -379.10087 0 300400 -379.10087 -379.10087 0.27659009 0.22871841 0.25202638 0.34902548 -379.10087 0 300500 -379.10087 -379.10087 -0.0073756801 0.055823757 0.011975035 -0.089925832 -379.10087 0 300600 -379.10087 -379.10087 -0.12584204 0.045817323 0.049320549 -0.472664 -379.10087 0 300700 -379.10087 -379.10087 -0.0077991583 -0.0077000951 -0.011231713 -0.0044656663 -379.10087 0 300800 -379.10087 -379.10087 -8.2720786e-05 -0.00013600777 3.3878993e-05 -0.00014603357 -379.10087 0 300900 -379.10087 -379.10087 -1.0650729e-07 -1.291733e-07 -8.8548737e-07 6.9513881e-07 -379.10087 0 301000 -379.10087 -379.10087 -2.5228888e-08 -2.9351453e-08 -7.5817485e-09 -3.8753464e-08 -379.10087 0 301100 -379.10087 -379.10087 5.8626719e-09 1.6077179e-08 -2.6802559e-09 4.1910921e-09 -379.10087 0 301200 -379.10087 -379.10087 -1.4880312e-10 1.8312926e-09 -2.3111795e-09 3.3477559e-11 -379.10087 0 301264 -379.10087 -379.10087 1.423888e-09 -1.8591234e-09 2.6006831e-09 3.5301043e-09 -379.10087 0 Loop time of 12.2905 on 1 procs for 1377 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 = -379.099126508 -379.100872201 -379.100872201 Force two-norm initial, final = 0.722186 5.10763e-12 Force max component initial, final = 0.482804 3.11597e-12 Final line search alpha, max atom move = 1 3.11597e-12 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.367 | 10.367 | 10.367 | 0.0 | 84.35 Neigh | 0.56678 | 0.56678 | 0.56678 | 0.0 | 4.61 Comm | 0.38293 | 0.38293 | 0.38293 | 0.0 | 3.12 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.01 Modify | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.16 Other | | 0.9541 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 301264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301264 -379.03312 -379.03312 152.06938 -289.61722 178.4573 567.36805 -379.03312 0 301300 -379.03419 -379.03419 -9.3413092 -11.94832 -12.373975 -3.7016329 -379.03419 0 301400 -379.0343 -379.0343 -0.86501135 -0.10770182 -3.8638356 1.3765034 -379.0343 0 301500 -379.0343 -379.0343 0.85237541 1.9756743 0.35149658 0.22995531 -379.0343 0 301600 -379.0343 -379.0343 0.058134526 0.48808469 -0.55389998 0.24021887 -379.0343 0 301700 -379.0343 -379.0343 -0.057176311 0.28944463 -0.40746528 -0.053508284 -379.0343 0 301800 -379.0343 -379.0343 -0.0040523902 -0.0058150463 -0.0061333374 -0.00020878699 -379.0343 0 301826 -379.0343 -379.0343 -0.026018659 -0.022644763 -0.016930865 -0.038480349 -379.0343 0 Loop time of 5.24644 on 1 procs for 562 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 = -379.033119695 -379.034303831 -379.034303831 Force two-norm initial, final = 0.611365 4.23755e-05 Force max component initial, final = 0.50094 3.39735e-05 Final line search alpha, max atom move = 1 3.39735e-05 Iterations, force evaluations = 562 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.343 | 4.343 | 4.343 | 0.0 | 82.78 Neigh | 0.3781 | 0.3781 | 0.3781 | 0.0 | 7.21 Comm | 0.16853 | 0.16853 | 0.16853 | 0.0 | 3.21 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.02 Other | | 0.3552 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 301826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301826 -378.98367 -378.98367 49.463692 -369.7082 70.914982 447.18429 -378.98367 0 301900 -378.9843 -378.9843 42.129094 11.874369 91.895743 22.61717 -378.9843 0 302000 -378.98432 -378.98432 0.13662447 -1.2117826 -0.59672951 2.2183855 -378.98432 0 302100 -378.98432 -378.98432 -0.13960358 -0.23202762 0.24568678 -0.4324699 -378.98432 0 302200 -378.98432 -378.98432 0.012651207 -0.043759451 0.085712981 -0.0039999103 -378.98432 0 302300 -378.98432 -378.98432 -0.025880836 -0.022655923 -0.016931459 -0.038055125 -378.98432 0 302377 -378.98432 -378.98432 0.00062816945 0.0014260352 0.00051112313 -5.2649974e-05 -378.98432 0 Loop time of 5.02181 on 1 procs for 551 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 = -378.983668142 -378.984320394 -378.984320394 Force two-norm initial, final = 0.531545 1.34482e-06 Force max component initial, final = 0.394879 1.2595e-06 Final line search alpha, max atom move = 1 1.2595e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0237 | 4.0237 | 4.0237 | 0.0 | 80.12 Neigh | 0.37657 | 0.37657 | 0.37657 | 0.0 | 7.50 Comm | 0.11645 | 0.11645 | 0.11645 | 0.0 | 2.32 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.050054 | 0.050054 | 0.050054 | 0.0 | 1.00 Other | | 0.4549 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 302377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302377 -378.95294 -378.95294 61.4085 -177.4054 77.210925 284.41997 -378.95294 0 302400 -378.95315 -378.95315 -2.1710085 -34.96763 -18.676703 47.131307 -378.95315 0 302500 -378.9532 -378.9532 3.0197924 1.6531536 5.907242 1.4989816 -378.9532 0 302600 -378.9532 -378.9532 -0.4968962 -1.452492 -1.0547839 1.0165873 -378.9532 0 302700 -378.9532 -378.9532 -0.12036278 -0.014429196 -0.21952684 -0.12713231 -378.9532 0 302800 -378.9532 -378.9532 -0.00091519476 -0.0028447068 0.003508988 -0.0034098655 -378.9532 0 302900 -378.9532 -378.9532 -0.00031776233 -0.0019654856 -0.0021027819 0.0031149805 -378.9532 0 303000 -378.9532 -378.9532 -1.4947352e-06 9.423883e-06 -1.1042839e-05 -2.86525e-06 -378.9532 0 303056 -378.9532 -378.9532 -1.7721437e-05 -2.7454294e-05 9.3600089e-06 -3.5070026e-05 -378.9532 0 Loop time of 6.06772 on 1 procs for 679 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 = -378.952937377 -378.953198774 -378.953198774 Force two-norm initial, final = 0.314209 4.0282e-08 Force max component initial, final = 0.251166 3.09685e-08 Final line search alpha, max atom move = 1 3.09685e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8746 | 4.8746 | 4.8746 | 0.0 | 80.34 Neigh | 0.24855 | 0.24855 | 0.24855 | 0.0 | 4.10 Comm | 0.35774 | 0.35774 | 0.35774 | 0.0 | 5.90 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.03 Other | | 0.5849 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 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 : 303056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303056 -378.94176 -378.94176 -22.618492 -128.64844 26.031712 34.761255 -378.94176 0 303100 -378.9418 -378.9418 11.203996 21.889991 5.7886583 5.9333374 -378.9418 0 303200 -378.9418 -378.9418 -0.16171375 0.29376835 0.97772617 -1.7566358 -378.9418 0 303300 -378.9418 -378.9418 0.035487938 0.055595286 0.11135451 -0.060485985 -378.9418 0 303400 -378.9418 -378.9418 0.008339781 0.0085563606 0.006594535 0.0098684475 -378.9418 0 303500 -378.9418 -378.9418 -2.7753373e-07 -3.1071633e-06 2.4273309e-06 -1.5276887e-07 -378.9418 0 303600 -378.9418 -378.9418 -2.8328872e-08 -1.7819908e-08 -3.1375546e-08 -3.5791163e-08 -378.9418 0 Loop time of 4.71451 on 1 procs for 544 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 = -378.941763193 -378.941802397 -378.941802397 Force two-norm initial, final = 0.123272 4.58505e-11 Force max component initial, final = 0.113613 3.16073e-11 Final line search alpha, max atom move = 1 3.16073e-11 Iterations, force evaluations = 544 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.13 | 4.13 | 4.13 | 0.0 | 87.60 Neigh | 0.028364 | 0.028364 | 0.028364 | 0.0 | 0.60 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 2.23 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.03 Other | | 0.4496 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 303600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303600 -378.9516 -378.9516 -15.619144 81.876759 -23.672644 -105.06155 -378.9516 0 303700 -378.95165 -378.95165 0.65722407 0.95747364 0.5290006 0.48519798 -378.95165 0 303800 -378.95165 -378.95165 -0.23986677 0.13985921 -0.41086856 -0.44859096 -378.95165 0 303900 -378.95165 -378.95165 0.0089348523 -0.012446748 -0.02342332 0.062674626 -378.95165 0 303979 -378.95165 -378.95165 0.0062690871 0.0059728162 0.0066664882 0.0061679568 -378.95165 0 Loop time of 3.30192 on 1 procs for 379 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 = -378.951602268 -378.951650681 -378.951650681 Force two-norm initial, final = 0.124539 1.40363e-05 Force max component initial, final = 0.0927816 5.88728e-06 Final line search alpha, max atom move = 1 5.88728e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7908 | 2.7908 | 2.7908 | 0.0 | 84.52 Neigh | 0.046371 | 0.046371 | 0.046371 | 0.0 | 1.40 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 3.19 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.017111 | 0.017111 | 0.017111 | 0.0 | 0.52 Other | | 0.3421 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 303979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303979 -378.98277 -378.98277 -128.39392 131.16626 -106.53484 -409.81316 -378.98277 0 304000 -378.9831 -378.9831 -1.5316777 14.311322 -10.093871 -8.8124848 -378.9831 0 304100 -378.98319 -378.98319 -17.058599 -20.532609 -24.683925 -5.9592633 -378.98319 0 304200 -378.98319 -378.98319 -0.54512905 0.48281632 -0.64723984 -1.4709636 -378.98319 0 304300 -378.98319 -378.98319 -0.4389157 -0.53522473 0.13887259 -0.92039496 -378.98319 0 304400 -378.98319 -378.98319 -0.013163491 0.025912062 -0.012559017 -0.052843519 -378.98319 0 304500 -378.98319 -378.98319 -0.00096400128 -0.00078106198 -0.0011501601 -0.0009607818 -378.98319 0 304511 -378.98319 -378.98319 2.198728e-05 8.0030026e-06 3.8383521e-05 1.9575316e-05 -378.98319 0 Loop time of 4.82763 on 1 procs for 532 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 = -378.982770076 -378.9831914 -378.9831914 Force two-norm initial, final = 0.402282 6.36795e-08 Force max component initial, final = 0.361907 3.38942e-08 Final line search alpha, max atom move = 1 3.38942e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9953 | 3.9953 | 3.9953 | 0.0 | 82.76 Neigh | 0.2677 | 0.2677 | 0.2677 | 0.0 | 5.55 Comm | 0.13153 | 0.13153 | 0.13153 | 0.0 | 2.72 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.02 Other | | 0.4316 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 304511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304511 -379.03359 -379.03359 -117.8526 331.87749 -160.29809 -525.1372 -379.03359 0 304600 -379.03441 -379.03441 -0.33166656 0.76658249 -2.1321355 0.37055338 -379.03441 0 304700 -379.03442 -379.03442 1.3105297 -1.5799425 2.3537451 3.1577867 -379.03442 0 304800 -379.03442 -379.03442 0.35717283 0.2475996 0.59215168 0.23176722 -379.03442 0 304900 -379.03442 -379.03442 0.0076851965 0.066460648 0.048422569 -0.091827627 -379.03442 0 305000 -379.03442 -379.03442 0.00065673106 0.0029099166 -0.0016512124 0.00071148908 -379.03442 0 305100 -379.03442 -379.03442 2.0661423e-05 3.241564e-05 2.1482195e-05 8.0864342e-06 -379.03442 0 305200 -379.03442 -379.03442 3.4215956e-08 -1.3090531e-07 2.6635307e-07 -3.2799893e-08 -379.03442 0 305300 -379.03442 -379.03442 -1.7152051e-09 -2.9815953e-09 -4.2230718e-09 2.0590519e-09 -379.03442 0 305321 -379.03442 -379.03442 5.8828523e-09 2.8556316e-09 -3.7615226e-09 1.8554448e-08 -379.03442 0 Loop time of 7.26513 on 1 procs for 810 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 = -379.033589081 -379.034417422 -379.034417422 Force two-norm initial, final = 0.582877 1.71503e-11 Force max component initial, final = 0.463699 1.63848e-11 Final line search alpha, max atom move = 1 1.63848e-11 Iterations, force evaluations = 810 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1908 | 6.1908 | 6.1908 | 0.0 | 85.21 Neigh | 0.27531 | 0.27531 | 0.27531 | 0.0 | 3.79 Comm | 0.17976 | 0.17976 | 0.17976 | 0.0 | 2.47 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017967 | 0.0017967 | 0.0017967 | 0.0 | 0.02 Other | | 0.6171 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 305321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305321 -379.10109 -379.10109 -243.4476 290.78312 -192.08423 -829.04168 -379.10109 0 305400 -379.10275 -379.10275 24.751736 44.246433 -7.806402 37.815176 -379.10275 0 305500 -379.10282 -379.10282 4.2804561 -0.2410531 4.5893385 8.4930829 -379.10282 0 305600 -379.10283 -379.10283 0.68664565 0.038502732 -0.37231429 2.3937485 -379.10283 0 305700 -379.10283 -379.10283 0.39962038 -0.97949786 0.69342223 1.4849368 -379.10283 0 305800 -379.10283 -379.10283 0.20800998 0.68108775 0.1042187 -0.16127652 -379.10283 0 305900 -379.10283 -379.10283 5.3730656e-05 0.00029219795 0.00040757181 -0.0005385778 -379.10283 0 306000 -379.10283 -379.10283 6.3377749e-06 7.606942e-06 4.2421547e-06 7.1642278e-06 -379.10283 0 306100 -379.10283 -379.10283 8.1331633e-09 1.5266313e-09 4.3013738e-08 -2.014088e-08 -379.10283 0 306118 -379.10283 -379.10283 -2.1029247e-08 -2.1681436e-08 -3.2041425e-08 -9.3648818e-09 -379.10283 0 Loop time of 7.25471 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 = -379.101091634 -379.102827485 -379.102827485 Force two-norm initial, final = 0.815999 4.12228e-11 Force max component initial, final = 0.731971 2.82861e-11 Final line search alpha, max atom move = 1 2.82861e-11 Iterations, force evaluations = 797 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1416 | 6.1416 | 6.1416 | 0.0 | 84.66 Neigh | 0.39091 | 0.39091 | 0.39091 | 0.0 | 5.39 Comm | 0.23063 | 0.23063 | 0.23063 | 0.0 | 3.18 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.02 Other | | 0.4895 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 306118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306118 -379.18303 -379.18303 -221.92907 480.54485 -218.06687 -928.26517 -379.18303 0 306200 -379.18521 -379.18521 -31.99707 -20.473914 -18.928432 -56.588864 -379.18521 0 306300 -379.18528 -379.18528 -0.27225799 -12.587561 -7.9548427 19.72563 -379.18528 0 306400 -379.18528 -379.18528 0.80119499 1.0954348 -1.9084196 3.2165698 -379.18528 0 306500 -379.18528 -379.18528 -0.035324238 0.019798726 -0.20656273 0.080791292 -379.18528 0 306600 -379.18528 -379.18528 -0.11509048 -0.039015181 0.011539658 -0.31779591 -379.18528 0 306700 -379.18528 -379.18528 0.0019256595 0.0024744243 0.0041273657 -0.00082481158 -379.18528 0 306785 -379.18528 -379.18528 0.0024332459 0.0013663084 0.0033119319 0.0026214973 -379.18528 0 Loop time of 6.44623 on 1 procs for 667 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 = -379.183033113 -379.185284349 -379.185284349 Force two-norm initial, final = 0.966906 4.59645e-06 Force max component initial, final = 0.819407 2.92332e-06 Final line search alpha, max atom move = 1 2.92332e-06 Iterations, force evaluations = 667 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8101 | 4.8101 | 4.8101 | 0.0 | 74.62 Neigh | 0.61956 | 0.61956 | 0.61956 | 0.0 | 9.61 Comm | 0.39046 | 0.39046 | 0.39046 | 0.0 | 6.06 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.017775 | 0.017775 | 0.017775 | 0.0 | 0.28 Other | | 0.6081 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 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 : 306785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306785 -379.27381 -379.27381 -166.52466 544.32098 -240.80704 -803.08791 -379.27381 0 306800 -379.27558 -379.27558 75.669843 82.270263 82.634908 62.104358 -379.27558 0 306900 -379.27616 -379.27616 11.393056 -0.69550315 10.330457 24.544215 -379.27616 0 307000 -379.27617 -379.27617 5.0312212 5.5270743 1.8859768 7.6806126 -379.27617 0 307100 -379.27618 -379.27618 -0.28074604 -0.024483174 -0.36943624 -0.44831871 -379.27618 0 307200 -379.27618 -379.27618 0.016781213 -0.13275807 -0.029925592 0.2130273 -379.27618 0 307300 -379.27618 -379.27618 -0.00078948931 -0.00089451194 -0.0071880255 0.0057140695 -379.27618 0 307400 -379.27618 -379.27618 0.00015696705 0.00012544016 0.00034724694 -1.785958e-06 -379.27618 0 307500 -379.27618 -379.27618 -2.4663166e-07 -2.0716421e-05 2.0669207e-05 -6.9268139e-07 -379.27618 0 307600 -379.27618 -379.27618 -2.4327858e-08 6.0556045e-09 -1.6619279e-08 -6.24199e-08 -379.27618 0 307625 -379.27618 -379.27618 -8.8292612e-09 -2.1457617e-08 -9.8372118e-09 4.8070448e-09 -379.27618 0 Loop time of 7.67068 on 1 procs for 840 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 = -379.273810023 -379.276177244 -379.276177244 Force two-norm initial, final = 0.911145 2.17314e-11 Force max component initial, final = 0.708773 1.89292e-11 Final line search alpha, max atom move = 1 1.89292e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3112 | 6.3112 | 6.3112 | 0.0 | 82.28 Neigh | 0.44286 | 0.44286 | 0.44286 | 0.0 | 5.77 Comm | 0.22453 | 0.22453 | 0.22453 | 0.0 | 2.93 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.034483 | 0.034483 | 0.034483 | 0.0 | 0.45 Other | | 0.6572 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 307625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307625 -379.36515 -379.36515 -142.53322 584.76184 -261.22841 -751.13309 -379.36515 0 307700 -379.36721 -379.36721 37.472815 20.6861 25.959417 65.772929 -379.36721 0 307800 -379.36728 -379.36728 16.470725 0.79641674 13.260145 35.355614 -379.36728 0 307900 -379.36729 -379.36729 1.2221237 1.2685492 -0.17669468 2.5745164 -379.36729 0 308000 -379.36729 -379.36729 -0.19290328 -0.28380065 -0.38916705 0.094257861 -379.36729 0 308100 -379.36729 -379.36729 -0.0044452094 -0.0070351358 0.0017066028 -0.0080070952 -379.36729 0 308198 -379.36729 -379.36729 -5.9121821e-05 -4.3250141e-05 -3.8404421e-05 -9.5710902e-05 -379.36729 0 Loop time of 6.05135 on 1 procs for 573 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.365149557 -379.367290398 -379.367290398 Force two-norm initial, final = 0.899938 9.95279e-08 Force max component initial, final = 0.662798 8.44671e-08 Final line search alpha, max atom move = 1 8.44671e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3065 | 4.3065 | 4.3065 | 0.0 | 71.17 Neigh | 1.1431 | 1.1431 | 1.1431 | 0.0 | 18.89 Comm | 0.21112 | 0.21112 | 0.21112 | 0.0 | 3.49 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.02 Other | | 0.3891 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 230 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308198 -379.44813 -379.44813 -173.72498 511.04644 -304.54258 -727.6788 -379.44813 0 308200 -379.44835 -379.44835 -47.407475 -261.28363 -40.664861 159.72606 -379.44835 0 308300 -379.45002 -379.45002 88.122067 73.940042 42.621426 147.80473 -379.45002 0 308400 -379.45005 -379.45005 0.76302464 1.4638191 1.3385448 -0.51329008 -379.45005 0 308500 -379.45006 -379.45006 2.025968 1.3299451 3.0321964 1.7157624 -379.45006 0 308600 -379.45006 -379.45006 -0.1357024 0.016590828 0.011384543 -0.43508258 -379.45006 0 308700 -379.45006 -379.45006 -0.0012517177 -0.00031766118 -0.0022140019 -0.0012234901 -379.45006 0 308800 -379.45006 -379.45006 -1.2806959e-05 -1.3435964e-05 -8.5974928e-06 -1.6387419e-05 -379.45006 0 308900 -379.45006 -379.45006 -1.7058209e-07 -1.9153779e-07 -4.1140253e-08 -2.7906822e-07 -379.45006 0 309000 -379.45006 -379.45006 -2.586864e-09 -6.4322611e-08 2.6206469e-08 3.035555e-08 -379.45006 0 309050 -379.45006 -379.45006 -3.2219812e-09 -6.2318619e-09 -1.9835949e-09 -1.4504869e-09 -379.45006 0 Loop time of 8.16189 on 1 procs for 852 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 = -379.448129896 -379.450055113 -379.450055113 Force two-norm initial, final = 0.855343 1.02318e-11 Force max component initial, final = 0.642021 5.49584e-12 Final line search alpha, max atom move = 1 5.49584e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3974 | 6.3974 | 6.3974 | 0.0 | 78.38 Neigh | 0.74349 | 0.74349 | 0.74349 | 0.0 | 9.11 Comm | 0.30721 | 0.30721 | 0.30721 | 0.0 | 3.76 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.01 Modify | 0.0020125 | 0.0020125 | 0.0020125 | 0.0 | 0.02 Other | | 0.7114 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309050 -379.51311 -379.51311 -91.364178 529.29745 -249.26788 -554.1221 -379.51311 0 309100 -379.51421 -379.51421 -9.3137445 3.7654928 -6.1106788 -25.596047 -379.51421 0 309200 -379.51429 -379.51429 -2.8008084 -4.0328528 -2.8067889 -1.5627834 -379.51429 0 309300 -379.5143 -379.5143 1.0512161 0.90065808 -0.43939991 2.69239 -379.5143 0 309400 -379.5143 -379.5143 1.5925224 2.7823539 0.8486926 1.1465206 -379.5143 0 309500 -379.5143 -379.5143 -0.16784311 -0.080642608 -0.17328045 -0.24960628 -379.5143 0 309600 -379.5143 -379.5143 -0.16491364 -0.16455238 -0.15236977 -0.17781877 -379.5143 0 309700 -379.5143 -379.5143 -0.013852551 -0.0076799745 -0.013942757 -0.019934922 -379.5143 0 309800 -379.5143 -379.5143 7.4218938e-05 -0.00017641607 0.0012204744 -0.00082140148 -379.5143 0 309834 -379.5143 -379.5143 -1.0884255e-06 6.8378572e-06 -3.2569769e-06 -6.8461568e-06 -379.5143 0 Loop time of 7.28125 on 1 procs for 784 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 = -379.513109558 -379.514297741 -379.514297741 Force two-norm initial, final = 0.729116 9.34802e-09 Force max component initial, final = 0.488823 6.04018e-09 Final line search alpha, max atom move = 1 6.04018e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6846 | 5.6846 | 5.6846 | 0.0 | 78.07 Neigh | 0.59912 | 0.59912 | 0.59912 | 0.0 | 8.23 Comm | 0.16646 | 0.16646 | 0.16646 | 0.0 | 2.29 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.034221 | 0.034221 | 0.034221 | 0.0 | 0.47 Other | | 0.7965 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309834 -379.5511 -379.5511 -89.69185 376.31494 -268.10511 -377.28538 -379.5511 0 309900 -379.55158 -379.55158 26.219107 26.467863 21.052119 31.137338 -379.55158 0 310000 -379.55161 -379.55161 0.32114416 0.86725013 -0.5504424 0.64662475 -379.55161 0 310100 -379.55161 -379.55161 -0.20516184 -0.36299964 0.33133586 -0.58382174 -379.55161 0 310200 -379.55161 -379.55161 -0.02917582 -0.27276903 0.28326888 -0.098027316 -379.55161 0 310300 -379.55161 -379.55161 0.0079136408 -0.051950888 0.073324305 0.0023675052 -379.55161 0 310381 -379.55161 -379.55161 -0.00069113153 -0.00026283693 -0.0011734211 -0.00063713652 -379.55161 0 Loop time of 5.24184 on 1 procs for 547 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 = -379.551098081 -379.551609333 -379.551609333 Force two-norm initial, final = 0.53562 1.27973e-06 Force max component initial, final = 0.332799 1.03516e-06 Final line search alpha, max atom move = 1 1.03516e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0338 | 4.0338 | 4.0338 | 0.0 | 76.95 Neigh | 0.4919 | 0.4919 | 0.4919 | 0.0 | 9.38 Comm | 0.31765 | 0.31765 | 0.31765 | 0.0 | 6.06 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.02 Other | | 0.3971 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 111 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 : 310381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310381 -379.55546 -379.55546 -5.9471769 316.28533 -256.5265 -77.600357 -379.55546 0 310400 -379.55555 -379.55555 -3.2855405 -1.0472697 -6.544658 -2.2646937 -379.55555 0 310500 -379.55556 -379.55556 1.0422102 -2.5880429 3.2257517 2.4889217 -379.55556 0 310600 -379.55556 -379.55556 0.1905543 -1.2402765 0.76304639 1.048893 -379.55556 0 310700 -379.55556 -379.55556 2.991841 1.8671869 3.2965451 3.8117909 -379.55556 0 310800 -379.55556 -379.55556 -0.083220395 -0.06290485 -0.13951756 -0.047238775 -379.55556 0 310900 -379.55556 -379.55556 -0.017044876 -0.029610048 0.0012714315 -0.022796012 -379.55556 0 311000 -379.55556 -379.55556 -0.00033082217 -0.00055611811 -0.0003905808 -4.5767611e-05 -379.55556 0 311100 -379.55556 -379.55556 -2.1226867e-06 1.4044383e-06 5.7806826e-06 -1.3553181e-05 -379.55556 0 311180 -379.55556 -379.55556 -5.2076494e-09 -7.3229308e-09 -3.8093245e-09 -4.490693e-09 -379.55556 0 Loop time of 6.99986 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 = -379.555455571 -379.555562062 -379.555562062 Force two-norm initial, final = 0.367124 8.90295e-12 Force max component initial, final = 0.278972 6.45782e-12 Final line search alpha, max atom move = 1 6.45782e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9611 | 5.9611 | 5.9611 | 0.0 | 85.16 Neigh | 0.16358 | 0.16358 | 0.16358 | 0.0 | 2.34 Comm | 0.19794 | 0.19794 | 0.19794 | 0.0 | 2.83 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.018028 | 0.018028 | 0.018028 | 0.0 | 0.26 Other | | 0.6588 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 311180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311180 -379.52316 -379.52316 58.478007 84.997635 -241.84044 332.27683 -379.52316 0 311200 -379.52348 -379.52348 54.38368 75.200841 19.165945 68.784253 -379.52348 0 311300 -379.52355 -379.52355 -1.0102707 -0.83283865 -1.6373117 -0.56066175 -379.52355 0 311400 -379.52355 -379.52355 -0.12503383 -0.42124461 -1.7927972 1.8389403 -379.52355 0 311500 -379.52355 -379.52355 -3.7512445 -1.9010818 -5.1816865 -4.1709651 -379.52355 0 311600 -379.52355 -379.52355 0.53636607 0.40271355 0.66212678 0.54425789 -379.52355 0 311700 -379.52355 -379.52355 -0.017557108 -0.012506111 -0.024365508 -0.015799707 -379.52355 0 311800 -379.52355 -379.52355 0.00027271797 0.00026015369 0.00064947088 -9.1470669e-05 -379.52355 0 311844 -379.52355 -379.52355 -1.718955e-06 1.1348725e-06 1.8257156e-05 -2.4548893e-05 -379.52355 0 Loop time of 5.94688 on 1 procs for 664 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 = -379.523161441 -379.523551535 -379.523551535 Force two-norm initial, final = 0.380989 7.87047e-08 Force max component initial, final = 0.293075 2.1651e-08 Final line search alpha, max atom move = 1 2.1651e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8388 | 4.8388 | 4.8388 | 0.0 | 81.37 Neigh | 0.24304 | 0.24304 | 0.24304 | 0.0 | 4.09 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 2.44 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.033937 | 0.033937 | 0.033937 | 0.0 | 0.57 Other | | 0.6854 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 311844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311844 -379.45442 -379.45442 172.35197 6.7585539 -165.5468 675.84417 -379.45442 0 311900 -379.45579 -379.45579 -33.486521 -51.694147 -35.426246 -13.339169 -379.45579 0 312000 -379.45586 -379.45586 -1.7993613 -6.570668 3.9173635 -2.7447794 -379.45586 0 312100 -379.45586 -379.45586 -0.041197688 0.20836003 -0.4039478 0.071994704 -379.45586 0 312200 -379.45586 -379.45586 -0.0050072609 -0.075393591 0.090734566 -0.030362758 -379.45586 0 312286 -379.45586 -379.45586 4.2384586e-05 -0.00045099824 0.0006941497 -0.0001159977 -379.45586 0 Loop time of 4.36662 on 1 procs for 442 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 = -379.454418655 -379.455860695 -379.455860695 Force two-norm initial, final = 0.64123 1.78597e-06 Force max component initial, final = 0.596136 6.12406e-07 Final line search alpha, max atom move = 1 6.12406e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3944 | 3.3944 | 3.3944 | 0.0 | 77.73 Neigh | 0.48839 | 0.48839 | 0.48839 | 0.0 | 11.18 Comm | 0.16318 | 0.16318 | 0.16318 | 0.0 | 3.74 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.02 Other | | 0.3195 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 312286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312286 -379.35343 -379.35343 187.28039 -226.74535 -127.66876 916.25526 -379.35343 0 312300 -379.35583 -379.35583 51.608819 88.438025 3.5637848 62.824647 -379.35583 0 312400 -379.35621 -379.35621 18.111574 43.073696 -14.850871 26.111898 -379.35621 0 312500 -379.35622 -379.35622 -0.22123712 0.29697395 -2.48096 1.5202747 -379.35622 0 312600 -379.35622 -379.35622 -0.11897664 1.6785523 -1.8697727 -0.16570951 -379.35622 0 312700 -379.35622 -379.35622 0.04018963 -0.22463713 0.34428603 0.00091999248 -379.35622 0 312800 -379.35622 -379.35622 0.11903711 0.13969634 0.049163535 0.16825145 -379.35622 0 312900 -379.35622 -379.35622 -0.019735748 -0.040317157 -0.002293485 -0.016596603 -379.35622 0 312959 -379.35622 -379.35622 -0.00059388401 -0.0047713776 0.0033897699 -0.00040004424 -379.35622 0 Loop time of 6.16386 on 1 procs for 673 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 = -379.35343317 -379.356221766 -379.356221766 Force two-norm initial, final = 0.881247 6.14952e-06 Force max component initial, final = 0.808303 4.21052e-06 Final line search alpha, max atom move = 1 4.21052e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1024 | 5.1024 | 5.1024 | 0.0 | 82.78 Neigh | 0.40022 | 0.40022 | 0.40022 | 0.0 | 6.49 Comm | 0.20652 | 0.20652 | 0.20652 | 0.0 | 3.35 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.02 Other | | 0.4529 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 312959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312959 -379.2283 -379.2283 307.90646 -336.93232 -78.250627 1338.9023 -379.2283 0 313000 -379.23312 -379.23312 -160.56753 -177.3209 -239.82905 -64.552659 -379.23312 0 313100 -379.23338 -379.23338 -16.476208 7.1382831 -23.200596 -33.36631 -379.23338 0 313200 -379.23339 -379.23339 1.7321306 0.76652951 1.7428613 2.687001 -379.23339 0 313300 -379.23339 -379.23339 0.019500525 0.6230077 -0.12462485 -0.43988128 -379.23339 0 313400 -379.23339 -379.23339 0.026919514 0.23754574 -0.023768789 -0.13301841 -379.23339 0 313439 -379.23339 -379.23339 -0.0049400306 -0.032541022 0.014871178 0.0028497521 -379.23339 0 Loop time of 4.60877 on 1 procs for 480 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.228295778 -379.233390668 -379.233390668 Force two-norm initial, final = 1.26568 3.1768e-05 Force max component initial, final = 1.18134 2.87261e-05 Final line search alpha, max atom move = 1 2.87261e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7107 | 3.7107 | 3.7107 | 0.0 | 80.51 Neigh | 0.42071 | 0.42071 | 0.42071 | 0.0 | 9.13 Comm | 0.13654 | 0.13654 | 0.13654 | 0.0 | 2.96 Output | 0.016504 | 0.016504 | 0.016504 | 0.0 | 0.36 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.03 Other | | 0.3231 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313439 -379.09256 -379.09256 309.09326 -370.73159 -41.030232 1339.0416 -379.09256 0 313500 -379.09854 -379.09854 101.49484 177.24591 104.32409 22.914524 -379.09854 0 313600 -379.09878 -379.09878 -2.4659081 -1.966765 -3.0680168 -2.3629424 -379.09878 0 313700 -379.09879 -379.09879 -0.52300841 -1.076638 -0.33681471 -0.15557256 -379.09879 0 313800 -379.09879 -379.09879 -0.17783036 0.098205955 -0.71546866 0.083771618 -379.09879 0 313900 -379.09879 -379.09879 -0.060861874 -0.19353596 0.3027971 -0.29184676 -379.09879 0 314000 -379.09879 -379.09879 -0.038348303 -0.30185127 0.34337087 -0.15656452 -379.09879 0 314100 -379.09879 -379.09879 0.0050785801 0.059030769 -0.0040089944 -0.039786035 -379.09879 0 314200 -379.09879 -379.09879 -0.0016679791 0.042356362 -0.0081044698 -0.039255829 -379.09879 0 314206 -379.09879 -379.09879 -0.021748292 0.004041107 -0.041821089 -0.027464894 -379.09879 0 Loop time of 7.13447 on 1 procs for 767 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 = -379.092563899 -379.09879188 -379.09879188 Force two-norm initial, final = 1.28158 4.46552e-05 Force max component initial, final = 1.1818 3.69206e-05 Final line search alpha, max atom move = 1 3.69206e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7007 | 5.7007 | 5.7007 | 0.0 | 79.90 Neigh | 0.52037 | 0.52037 | 0.52037 | 0.0 | 7.29 Comm | 0.26786 | 0.26786 | 0.26786 | 0.0 | 3.75 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.02 Other | | 0.6434 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 314206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314206 -378.95578 -378.95578 313.96766 -425.48052 -12.832715 1380.2162 -378.95578 0 314300 -378.96135 -378.96135 45.366243 60.230461 74.795494 1.0727738 -378.96135 0 314400 -378.96144 -378.96144 3.8461659 3.6108947 4.0974366 3.8301664 -378.96144 0 314500 -378.96144 -378.96144 -0.046225832 -0.24544194 -0.033974386 0.14073883 -378.96144 0 314600 -378.96144 -378.96144 -0.40476159 -0.35944843 -0.35022292 -0.50461342 -378.96144 0 314631 -378.96144 -378.96144 0.011098451 -0.10609007 0.06075522 0.0786302 -378.96144 0 Loop time of 4.27649 on 1 procs for 425 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 = -378.955779775 -378.961440828 -378.961440828 Force two-norm initial, final = 1.33102 0.0001297 Force max component initial, final = 1.21856 9.37115e-05 Final line search alpha, max atom move = 1 9.37115e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1815 | 3.1815 | 3.1815 | 0.0 | 74.40 Neigh | 0.52628 | 0.52628 | 0.52628 | 0.0 | 12.31 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 4.78 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.02 Other | | 0.3633 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314631 -378.8219 -378.8219 286.92448 -466.49585 13.726415 1313.5429 -378.8219 0 314700 -378.82687 -378.82687 38.205588 9.6387897 6.4289152 98.54906 -378.82687 0 314800 -378.82707 -378.82707 9.9294699 3.1100028 2.2000887 24.478318 -378.82707 0 314900 -378.82709 -378.82709 -12.593075 -13.253835 -11.608068 -12.917323 -378.82709 0 315000 -378.82709 -378.82709 -0.014216343 -0.0036422935 -0.076098228 0.037091492 -378.82709 0 315100 -378.82709 -378.82709 -0.014919013 -0.0065981829 -0.0091321028 -0.029026753 -378.82709 0 315200 -378.82709 -378.82709 -3.4778663e-05 -0.00017710452 -0.00079652021 0.00086928873 -378.82709 0 315300 -378.82709 -378.82709 -4.1270509e-06 -5.155105e-05 3.9567968e-05 -3.9807039e-07 -378.82709 0 315400 -378.82709 -378.82709 -1.6734508e-08 -3.7703451e-08 -1.6578161e-08 4.0780888e-09 -378.82709 0 315500 -378.82709 -378.82709 -4.3912642e-10 -5.9551624e-10 4.1318295e-09 -4.8536925e-09 -378.82709 0 315505 -378.82709 -378.82709 5.187467e-09 4.7746737e-09 1.5872065e-08 -5.0843374e-09 -378.82709 0 Loop time of 9.30271 on 1 procs for 874 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 = -378.821902476 -378.827087331 -378.827087331 Force two-norm initial, final = 1.28559 1.62831e-11 Force max component initial, final = 1.16001 1.40194e-11 Final line search alpha, max atom move = 1 1.40194e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8003 | 6.8003 | 6.8003 | 0.0 | 73.10 Neigh | 1.6932 | 1.6932 | 1.6932 | 0.0 | 18.20 Comm | 0.30345 | 0.30345 | 0.30345 | 0.0 | 3.26 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0019374 | 0.0019374 | 0.0019374 | 0.0 | 0.02 Other | | 0.5034 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 378 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315505 -378.69825 -378.69825 269.08083 -451.58359 27.022013 1231.8041 -378.69825 0 315600 -378.70261 -378.70261 -17.136602 7.5762046 -7.8805224 -51.105489 -378.70261 0 315700 -378.70269 -378.70269 -6.2429929 0.83781266 -0.1705031 -19.396288 -378.70269 0 315800 -378.7027 -378.7027 0.13259972 2.006337 -0.095734076 -1.5128038 -378.7027 0 315900 -378.70271 -378.70271 1.2079432 1.7858814 1.4548273 0.3831209 -378.70271 0 316000 -378.70271 -378.70271 0.017468277 0.021545733 0.014171689 0.016687408 -378.70271 0 316100 -378.70271 -378.70271 0.0037499198 0.0071591289 0.0054886369 -0.0013980064 -378.70271 0 316200 -378.70271 -378.70271 0.00010205193 -2.8826005e-05 3.584594e-05 0.00029913584 -378.70271 0 316300 -378.70271 -378.70271 2.0733858e-08 -4.5330516e-08 5.4081962e-08 5.3450128e-08 -378.70271 0 316332 -378.70271 -378.70271 -3.2848154e-09 -4.4560121e-09 -1.3313299e-08 7.9148646e-09 -378.70271 0 Loop time of 8.58047 on 1 procs for 827 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 = -378.698252075 -378.702705192 -378.702705192 Force two-norm initial, final = 1.209 3.21348e-11 Force max component initial, final = 1.08811 1.17622e-11 Final line search alpha, max atom move = 1 1.17622e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1387 | 6.1387 | 6.1387 | 0.0 | 71.54 Neigh | 1.5193 | 1.5193 | 1.5193 | 0.0 | 17.71 Comm | 0.2733 | 0.2733 | 0.2733 | 0.0 | 3.19 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.02 Other | | 0.647 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 325 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316332 -378.58914 -378.58914 242.82941 -398.40173 30.438588 1096.4514 -378.58914 0 316400 -378.59266 -378.59266 2.45599 25.590222 -36.599097 18.376845 -378.59266 0 316500 -378.59278 -378.59278 0.017134036 1.8608811 -0.57563063 -1.2338484 -378.59278 0 316600 -378.59279 -378.59279 6.0933041 3.8773826 7.4359581 6.9665715 -378.59279 0 316700 -378.59279 -378.59279 -0.023110548 -0.07122436 -0.024151536 0.026044251 -378.59279 0 316800 -378.59279 -378.59279 -0.053254511 -0.044696788 -0.11363072 -0.001436021 -378.59279 0 316900 -378.59279 -378.59279 -0.048545326 -0.084302707 -0.032802521 -0.028530751 -378.59279 0 317000 -378.59279 -378.59279 -0.0031823704 0.00019075779 -0.0023939574 -0.0073439116 -378.59279 0 317070 -378.59279 -378.59279 0.0020000483 0.0022599864 0.0022626577 0.0014775007 -378.59279 0 Loop time of 6.80487 on 1 procs for 738 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 = -378.589136968 -378.592791145 -378.592791145 Force two-norm initial, final = 1.07449 4.19906e-06 Force max component initial, final = 0.968785 1.99963e-06 Final line search alpha, max atom move = 1 1.99963e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5585 | 5.5585 | 5.5585 | 0.0 | 81.68 Neigh | 0.41473 | 0.41473 | 0.41473 | 0.0 | 6.09 Comm | 0.22074 | 0.22074 | 0.22074 | 0.0 | 3.24 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.02 Other | | 0.6089 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 109 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 : 317070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317070 -378.49955 -378.49955 157.71262 -339.37983 31.441791 781.0759 -378.49955 0 317100 -378.50173 -378.50173 -19.148188 -30.644421 -9.5621292 -17.238013 -378.50173 0 317200 -378.50216 -378.50216 -4.7829175 -11.201635 0.92451521 -4.0716323 -378.50216 0 317300 -378.50217 -378.50217 -4.0967898 -4.5088551 -8.8942462 1.1127317 -378.50217 0 317400 -378.50217 -378.50217 -2.1147261 -1.1926776 -2.6576726 -2.4938281 -378.50217 0 317500 -378.50218 -378.50218 -0.22412045 -0.37512209 -0.030911596 -0.26632767 -378.50218 0 317600 -378.50218 -378.50218 -0.074809923 -0.10705908 -0.006782419 -0.11058827 -378.50218 0 317700 -378.50218 -378.50218 -0.00025485204 -0.00050002565 -0.00067158099 0.00040705052 -378.50218 0 317800 -378.50218 -378.50218 -2.7186392e-06 2.3675599e-06 2.2140973e-06 -1.2737575e-05 -378.50218 0 317900 -378.50218 -378.50218 5.9738229e-08 -8.4307316e-09 -5.2738524e-08 2.4038394e-07 -378.50218 0 317903 -378.50218 -378.50218 -1.9705804e-08 -8.1057726e-08 4.6044518e-08 -2.4104203e-08 -378.50218 0 Loop time of 7.67128 on 1 procs for 833 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 = -378.499548654 -378.5021755 -378.5021755 Force two-norm initial, final = 0.79179 1.07936e-10 Force max component initial, final = 0.690326 7.16681e-11 Final line search alpha, max atom move = 1 7.16681e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8663 | 5.8663 | 5.8663 | 0.0 | 76.47 Neigh | 0.5726 | 0.5726 | 0.5726 | 0.0 | 7.46 Comm | 0.26401 | 0.26401 | 0.26401 | 0.0 | 3.44 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.02 Other | | 0.9662 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 134 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 : 317903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317903 -378.4309 -378.4309 93.099166 -309.55849 28.407203 560.44878 -378.4309 0 318000 -378.43209 -378.43209 19.393021 1.8740848 2.9105488 53.39443 -378.43209 0 318100 -378.43211 -378.43211 -11.193474 -10.89247 -10.198035 -12.489916 -378.43211 0 318200 -378.43212 -378.43212 -0.41624339 0.18422597 -0.7979411 -0.63501503 -378.43212 0 318300 -378.43212 -378.43212 0.129535 0.15030285 0.27150292 -0.03320078 -378.43212 0 318400 -378.43212 -378.43212 -0.075348569 0.094567299 -0.11100873 -0.20960428 -378.43212 0 318500 -378.43212 -378.43212 -0.01296371 0.04336388 -0.019618915 -0.062636096 -378.43212 0 318600 -378.43212 -378.43212 0.010127328 0.078248996 -0.0038231751 -0.044043838 -378.43212 0 318700 -378.43212 -378.43212 -1.2809431e-05 -0.00014549336 -0.00010095053 0.0002080156 -378.43212 0 318800 -378.43212 -378.43212 -7.9014102e-08 -2.9296639e-07 -3.024779e-07 3.5840198e-07 -378.43212 0 318900 -378.43212 -378.43212 -1.4318776e-07 -1.8155512e-07 -3.1676502e-07 6.8756857e-08 -378.43212 0 318959 -378.43212 -378.43212 2.0872763e-09 3.9383625e-09 4.3211929e-09 -1.9977265e-09 -378.43212 0 Loop time of 10.3544 on 1 procs for 1056 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 = -378.430901612 -378.432118417 -378.432118417 Force two-norm initial, final = 0.595328 5.84321e-12 Force max component initial, final = 0.495457 3.82025e-12 Final line search alpha, max atom move = 1 3.82025e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7382 | 7.7382 | 7.7382 | 0.0 | 74.73 Neigh | 1.3674 | 1.3674 | 1.3674 | 0.0 | 13.21 Comm | 0.45323 | 0.45323 | 0.45323 | 0.0 | 4.38 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.18 Other | | 0.7766 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 296 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318959 -378.38398 -378.38398 119.89127 -146.28916 89.936734 416.02624 -378.38398 0 319000 -378.38455 -378.38455 29.611084 103.25187 23.865329 -38.283952 -378.38455 0 319100 -378.38459 -378.38459 3.0312834 4.0859259 5.8378815 -0.82995712 -378.38459 0 319200 -378.3846 -378.3846 1.411999 -0.17873277 0.71082356 3.7039062 -378.3846 0 319300 -378.3846 -378.3846 -0.91913295 -0.39726338 -0.39284426 -1.9672912 -378.3846 0 319400 -378.3846 -378.3846 0.046455179 -0.15206896 -0.47411815 0.76555265 -378.3846 0 319500 -378.3846 -378.3846 0.084602949 0.31440509 0.13043789 -0.19103413 -378.3846 0 319600 -378.3846 -378.3846 0.090324579 -0.33707532 -0.15522525 0.76327431 -378.3846 0 319700 -378.3846 -378.3846 0.015200952 0.063332512 -0.011522119 -0.0062075371 -378.3846 0 319800 -378.3846 -378.3846 0.025356415 0.031352579 0.031983018 0.012733647 -378.3846 0 319900 -378.3846 -378.3846 0.036733053 0.022624274 0.016195484 0.071379403 -378.3846 0 320000 -378.3846 -378.3846 0.00029246978 -0.0050674255 0.0035938204 0.0023510144 -378.3846 0 320100 -378.3846 -378.3846 -8.9137103e-07 -9.4826039e-07 -7.8111755e-07 -9.4473513e-07 -378.3846 0 320111 -378.3846 -378.3846 5.7689269e-06 7.1927199e-06 4.6610341e-06 5.4530267e-06 -378.3846 0 Loop time of 10.1068 on 1 procs for 1152 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 = -378.38398304 -378.38459601 -378.38459601 Force two-norm initial, final = 0.418954 9.06771e-09 Force max component initial, final = 0.36782 6.36038e-09 Final line search alpha, max atom move = 1 6.36038e-09 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4127 | 8.4127 | 8.4127 | 0.0 | 83.24 Neigh | 0.27005 | 0.27005 | 0.27005 | 0.0 | 2.67 Comm | 0.43234 | 0.43234 | 0.43234 | 0.0 | 4.28 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.01 Modify | 0.0026865 | 0.0026865 | 0.0026865 | 0.0 | 0.03 Other | | 0.9885 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 320111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320111 -378.36052 -378.36052 49.575488 -85.515927 121.82804 112.41435 -378.36052 0 320200 -378.36064 -378.36064 -0.6162156 0.7658106 -1.1287615 -1.4856958 -378.36064 0 320300 -378.36064 -378.36064 -1.3564 -0.69273699 -1.9957346 -1.3807284 -378.36064 0 320400 -378.36064 -378.36064 0.19550116 0.17669255 0.30838885 0.10142209 -378.36064 0 320500 -378.36064 -378.36064 -0.011407174 -0.026601121 -0.018907093 0.011286692 -378.36064 0 320538 -378.36064 -378.36064 -0.019922776 0.00081367534 0.0042455819 -0.064827585 -378.36064 0 Loop time of 3.7159 on 1 procs for 427 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 = -378.36051639 -378.360638974 -378.360638974 Force two-norm initial, final = 0.175521 6.18344e-05 Force max component initial, final = 0.107724 5.73238e-05 Final line search alpha, max atom move = 1 5.73238e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1055 | 3.1055 | 3.1055 | 0.0 | 83.57 Neigh | 0.085021 | 0.085021 | 0.085021 | 0.0 | 2.29 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 2.98 Output | 0.016496 | 0.016496 | 0.016496 | 0.0 | 0.44 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.03 Other | | 0.3971 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320538 -378.36077 -378.36077 25.986442 60.772815 37.534137 -20.347627 -378.36077 0 320600 -378.36078 -378.36078 -0.36810451 -0.31957973 0.1117755 -0.89650929 -378.36078 0 320700 -378.36078 -378.36078 -2.0367899 -1.422936 -3.0458638 -1.6415699 -378.36078 0 320800 -378.36078 -378.36078 -0.09781645 -0.33422413 -0.20835142 0.24912621 -378.36078 0 320900 -378.36078 -378.36078 -0.055398229 -0.041336156 -0.072325744 -0.052532788 -378.36078 0 320910 -378.36078 -378.36078 0.00028784932 -0.0056938225 0.0022038371 0.0043535333 -378.36078 0 Loop time of 3.22101 on 1 procs for 372 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 = -378.360765176 -378.360777231 -378.360777231 Force two-norm initial, final = 0.0680293 9.46993e-06 Force max component initial, final = 0.0537395 5.03474e-06 Final line search alpha, max atom move = 1 5.03474e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8226 | 2.8226 | 2.8226 | 0.0 | 87.63 Neigh | 0.062281 | 0.062281 | 0.062281 | 0.0 | 1.93 Comm | 0.054588 | 0.054588 | 0.054588 | 0.0 | 1.69 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.03 Other | | 0.2806 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320910 -378.38532 -378.38532 -69.793603 85.727231 -31.31046 -263.79758 -378.38532 0 321000 -378.38557 -378.38557 -1.3734481 -2.2135134 2.3534391 -4.26027 -378.38557 0 321100 -378.38558 -378.38558 -0.552474 0.15405582 0.94047642 -2.7519542 -378.38558 0 321200 -378.38558 -378.38558 0.038531834 -0.071454252 0.1534048 0.033644955 -378.38558 0 321300 -378.38558 -378.38558 -0.45319545 -0.55522164 0.35407217 -1.1584369 -378.38558 0 321400 -378.38558 -378.38558 -0.00023987887 0.0029430794 0.0004142111 -0.0040769271 -378.38558 0 321500 -378.38558 -378.38558 1.0771413e-06 5.8273138e-05 1.5598357e-05 -7.0640071e-05 -378.38558 0 321600 -378.38558 -378.38558 8.3982289e-08 -1.6270222e-07 1.745211e-06 -1.3305619e-06 -378.38558 0 321605 -378.38558 -378.38558 6.2200962e-05 5.064316e-05 8.5049365e-05 5.0910362e-05 -378.38558 0 Loop time of 6.02788 on 1 procs for 695 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 = -378.385318723 -378.38557653 -378.38557653 Force two-norm initial, final = 0.258586 9.8601e-08 Force max component initial, final = 0.233268 7.52033e-08 Final line search alpha, max atom move = 1 7.52033e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8859 | 4.8859 | 4.8859 | 0.0 | 81.05 Neigh | 0.095562 | 0.095562 | 0.095562 | 0.0 | 1.59 Comm | 0.2923 | 0.2923 | 0.2923 | 0.0 | 4.85 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 0.03 Other | | 0.7523 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321605 -378.43497 -378.43497 -191.37087 87.026533 -92.465753 -568.67338 -378.43497 0 321700 -378.43582 -378.43582 -1.274525 -6.976944 0.77631481 2.3770541 -378.43582 0 321800 -378.43583 -378.43583 -0.085878639 0.6549577 -0.70572306 -0.20687056 -378.43583 0 321900 -378.43583 -378.43583 0.67790597 -0.13382244 1.2397087 0.92783165 -378.43583 0 321986 -378.43583 -378.43583 -0.0050604455 -0.0045951747 -0.0053069552 -0.0052792067 -378.43583 0 Loop time of 3.69216 on 1 procs for 381 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 = -378.434967792 -378.435826837 -378.435826837 Force two-norm initial, final = 0.534624 1.1267e-05 Force max component initial, final = 0.502826 4.69189e-06 Final line search alpha, max atom move = 1 4.69189e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8095 | 2.8095 | 2.8095 | 0.0 | 76.09 Neigh | 0.48034 | 0.48034 | 0.48034 | 0.0 | 13.01 Comm | 0.15848 | 0.15848 | 0.15848 | 0.0 | 4.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.021109 | 0.021109 | 0.021109 | 0.0 | 0.57 Other | | 0.2226 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 100 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 : 321986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321986 -378.50756 -378.50756 -140.3126 313.01396 -27.298311 -706.65346 -378.50756 0 322000 -378.50875 -378.50875 -100.63074 -90.919189 -190.74019 -20.232831 -378.50875 0 322100 -378.50904 -378.50904 14.581482 1.5725305 6.0286567 36.14326 -378.50904 0 322200 -378.50906 -378.50906 0.87177635 0.62111811 -3.1790071 5.173218 -378.50906 0 322300 -378.50906 -378.50906 -0.89194745 -0.97820048 0.46259789 -2.1602398 -378.50906 0 322400 -378.50906 -378.50906 -0.16586753 -0.54995998 -0.75057443 0.80293184 -378.50906 0 322500 -378.50906 -378.50906 -0.13122073 0.025674816 -0.25046174 -0.16887525 -378.50906 0 322600 -378.50906 -378.50906 0.0021650721 -0.020561912 -0.076927206 0.10398433 -378.50906 0 322675 -378.50906 -378.50906 0.026567249 0.018432114 0.042267748 0.019001886 -378.50906 0 Loop time of 7.04164 on 1 procs for 689 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 = -378.507564305 -378.509057669 -378.509057669 Force two-norm initial, final = 0.710347 4.5928e-05 Force max component initial, final = 0.624721 3.73637e-05 Final line search alpha, max atom move = 1 3.73637e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.965 | 4.965 | 4.965 | 0.0 | 70.51 Neigh | 1.0529 | 1.0529 | 1.0529 | 0.0 | 14.95 Comm | 0.3385 | 0.3385 | 0.3385 | 0.0 | 4.81 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.02 Other | | 0.6834 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 250 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322675 -378.60093 -378.60093 -250.25325 253.78516 -38.956524 -965.58839 -378.60093 0 322700 -378.60323 -378.60323 -101.99146 -117.01914 -100.44642 -88.508821 -378.60323 0 322800 -378.60357 -378.60357 -18.255161 -26.788124 -30.614278 2.6369199 -378.60357 0 322900 -378.60362 -378.60362 1.1788723 1.343129 1.0867801 1.1067077 -378.60362 0 323000 -378.60363 -378.60363 0.94298356 0.49556429 2.6646048 -0.33121839 -378.60363 0 323100 -378.60363 -378.60363 -0.31380601 -0.11071054 -0.7238101 -0.1068974 -378.60363 0 323200 -378.60363 -378.60363 -0.4537389 -0.16509839 -1.2286952 0.032576858 -378.60363 0 323300 -378.60363 -378.60363 0.40213205 0.48490034 0.27709863 0.44439719 -378.60363 0 323400 -378.60363 -378.60363 0.022174541 0.034672145 0.085847982 -0.053996504 -378.60363 0 323500 -378.60363 -378.60363 0.004221547 -0.020862116 0.033319391 0.00020736613 -378.60363 0 323506 -378.60363 -378.60363 0.014730195 0.090934597 0.016772526 -0.063516537 -378.60363 0 Loop time of 8.78148 on 1 procs for 831 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 = -378.600926227 -378.603627128 -378.603627128 Force two-norm initial, final = 0.918516 0.000103524 Force max component initial, final = 0.853511 8.03525e-05 Final line search alpha, max atom move = 1 8.03525e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2103 | 6.2103 | 6.2103 | 0.0 | 70.72 Neigh | 1.6572 | 1.6572 | 1.6572 | 0.0 | 18.87 Comm | 0.34488 | 0.34488 | 0.34488 | 0.0 | 3.93 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0391 | 0.0391 | 0.0391 | 0.0 | 0.45 Other | | 0.5295 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 364 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323506 -378.71413 -378.71413 -262.88713 367.27856 -35.424398 -1120.5155 -378.71413 0 323600 -378.71773 -378.71773 -46.051175 -77.935539 -61.906281 1.6882945 -378.71773 0 323700 -378.71781 -378.71781 -6.3738467 -8.6852895 -11.265292 0.8290413 -378.71781 0 323800 -378.71781 -378.71781 0.99786841 1.2749423 -0.37010069 2.0887636 -378.71781 0 323900 -378.71781 -378.71781 0.1678302 0.60693602 0.18097771 -0.28442314 -378.71781 0 324000 -378.71781 -378.71781 0.0041590987 0.004218633 0.0059972754 0.0022613879 -378.71781 0 324100 -378.71781 -378.71781 0.003673188 0.00039372613 0.0053205191 0.0053053189 -378.71781 0 324150 -378.71781 -378.71781 0.00044599632 0.00024965376 0.0011290283 -4.0693139e-05 -378.71781 0 Loop time of 6.91914 on 1 procs for 644 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 = -378.714132277 -378.717812788 -378.717812788 Force two-norm initial, final = 1.08354 1.04575e-06 Force max component initial, final = 0.990201 9.97543e-07 Final line search alpha, max atom move = 1 9.97543e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7153 | 4.7153 | 4.7153 | 0.0 | 68.15 Neigh | 1.2646 | 1.2646 | 1.2646 | 0.0 | 18.28 Comm | 0.37484 | 0.37484 | 0.37484 | 0.0 | 5.42 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.02 Other | | 0.5627 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 302 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324150 -378.8417 -378.8417 -263.08434 418.36361 -22.492211 -1185.1244 -378.8417 0 324200 -378.84586 -378.84586 -73.481363 -20.762198 30.384226 -230.06612 -378.84586 0 324300 -378.84614 -378.84614 -1.1788524 -3.5113789 -0.13097297 0.10579464 -378.84614 0 324400 -378.84614 -378.84614 2.5628393 3.0056893 2.4195843 2.2632444 -378.84614 0 324500 -378.84614 -378.84614 0.17821226 0.12936549 -0.39928394 0.80455522 -378.84614 0 324600 -378.84614 -378.84614 -0.086245512 0.29631915 -0.40754874 -0.14750695 -378.84614 0 324700 -378.84614 -378.84614 -0.0019938176 -0.01725062 0.017445004 -0.0061758363 -378.84614 0 324798 -378.84614 -378.84614 -0.009140694 -0.015195249 0.00050558046 -0.012732413 -378.84614 0 Loop time of 6.27117 on 1 procs for 648 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 = -378.841704634 -378.846142711 -378.846142711 Force two-norm initial, final = 1.15801 1.85389e-05 Force max component initial, final = 1.04703 1.34185e-05 Final line search alpha, max atom move = 1 1.34185e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7443 | 4.7443 | 4.7443 | 0.0 | 75.65 Neigh | 0.65844 | 0.65844 | 0.65844 | 0.0 | 10.50 Comm | 0.28105 | 0.28105 | 0.28105 | 0.0 | 4.48 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.02 Other | | 0.5857 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 160 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 : 324798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324798 -378.9789 -378.9789 -231.07636 438.33492 58.842477 -1190.4065 -378.9789 0 324800 -378.97928 -378.97928 -91.860834 -444.16752 -268.26843 436.85344 -378.97928 0 324900 -378.98361 -378.98361 -36.839258 -44.389977 -27.56835 -38.559447 -378.98361 0 325000 -378.98375 -378.98375 -0.058365108 -7.6850868 0.96445088 6.5455406 -378.98375 0 325100 -378.98377 -378.98377 0.1341409 0.8393881 0.54943632 -0.98640173 -378.98377 0 325200 -378.98377 -378.98377 0.32260555 0.40628158 0.34021721 0.22131786 -378.98377 0 325300 -378.98377 -378.98377 0.077305007 0.088424674 0.066908598 0.076581749 -378.98377 0 325400 -378.98377 -378.98377 0.0071969377 0.0087920697 -0.054638794 0.067437538 -378.98377 0 325466 -378.98377 -378.98377 0.0031626566 -0.015567352 -0.032134237 0.057189559 -378.98377 0 Loop time of 6.90865 on 1 procs for 668 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 = -378.97889909 -378.983767691 -378.983767691 Force two-norm initial, final = 1.17351 6.21101e-05 Force max component initial, final = 1.05143 5.05193e-05 Final line search alpha, max atom move = 1 5.05193e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7058 | 4.7058 | 4.7058 | 0.0 | 68.11 Neigh | 1.1464 | 1.1464 | 1.1464 | 0.0 | 16.59 Comm | 0.28358 | 0.28358 | 0.28358 | 0.0 | 4.10 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.02 Other | | 0.7711 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 255 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325466 -379.1188 -379.1188 -161.81601 494.40237 149.95427 -1129.8047 -379.1188 0 325500 -379.12326 -379.12326 142.62462 86.010651 105.22256 236.64066 -379.12326 0 325600 -379.12372 -379.12372 17.674768 12.591842 19.171527 21.260935 -379.12372 0 325700 -379.12378 -379.12378 0.59080781 9.7868424 -3.8505326 -4.1638864 -379.12378 0 325800 -379.12378 -379.12378 -0.84784943 -0.66920689 0.75372237 -2.6280638 -379.12378 0 325900 -379.12378 -379.12378 -0.019986619 -0.34153574 0.33179213 -0.050216244 -379.12378 0 326000 -379.12378 -379.12378 -0.0046751952 -0.00049038877 -0.0045393982 -0.0089957986 -379.12378 0 326100 -379.12378 -379.12378 7.4465774e-05 9.9144489e-05 -0.00027906082 0.00040331365 -379.12378 0 326200 -379.12378 -379.12378 -1.6631311e-05 -1.384995e-05 -1.972782e-05 -1.6316165e-05 -379.12378 0 326286 -379.12378 -379.12378 -1.5914942e-08 -1.0173855e-07 2.4721406e-08 2.9272314e-08 -379.12378 0 Loop time of 8.11508 on 1 procs for 820 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 = -379.118803718 -379.123777939 -379.123777939 Force two-norm initial, final = 1.14942 9.61901e-11 Force max component initial, final = 0.997605 8.97891e-11 Final line search alpha, max atom move = 1 8.97891e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0252 | 6.0252 | 6.0252 | 0.0 | 74.25 Neigh | 1.1176 | 1.1176 | 1.1176 | 0.0 | 13.77 Comm | 0.41491 | 0.41491 | 0.41491 | 0.0 | 5.11 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.03 Other | | 0.5549 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 216 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326286 -379.25304 -379.25304 -196.05047 423.96226 108.11287 -1120.2265 -379.25304 0 326300 -379.25641 -379.25641 -429.25441 -574.22332 -554.84624 -158.69366 -379.25641 0 326400 -379.25764 -379.25764 23.099689 54.170793 50.609291 -35.481016 -379.25764 0 326500 -379.25775 -379.25775 2.7812931 2.2837932 5.8550427 0.20504341 -379.25775 0 326600 -379.25776 -379.25776 0.033367997 -0.012889396 0.0084445654 0.10454882 -379.25776 0 326700 -379.25776 -379.25776 0.0053435089 0.032625168 -3.7470909e-05 -0.01655717 -379.25776 0 326800 -379.25776 -379.25776 0.0050410864 0.0079519653 -0.0064058995 0.013577193 -379.25776 0 326900 -379.25776 -379.25776 1.3585387e-05 2.7315105e-05 1.9794796e-05 -6.3537406e-06 -379.25776 0 326913 -379.25776 -379.25776 -4.9345681e-06 5.4872606e-05 1.573971e-06 -7.1250281e-05 -379.25776 0 Loop time of 6.27602 on 1 procs for 627 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 = -379.253036579 -379.257758797 -379.257758797 Force two-norm initial, final = 1.11211 8.3487e-08 Force max component initial, final = 0.98891 6.29123e-08 Final line search alpha, max atom move = 1 6.29123e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4935 | 4.4935 | 4.4935 | 0.0 | 71.60 Neigh | 0.82353 | 0.82353 | 0.82353 | 0.0 | 13.12 Comm | 0.26079 | 0.26079 | 0.26079 | 0.0 | 4.16 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.017752 | 0.017752 | 0.017752 | 0.0 | 0.28 Other | | 0.6801 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326913 -379.37227 -379.37227 -213.20729 315.39736 78.573392 -1033.5926 -379.37227 0 327000 -379.37615 -379.37615 -72.467713 -23.818877 -26.794216 -166.79004 -379.37615 0 327100 -379.3763 -379.3763 1.9776523 9.0070628 4.1823131 -7.256419 -379.3763 0 327200 -379.37632 -379.37632 3.7596434 0.35658088 5.1306145 5.7917349 -379.37632 0 327300 -379.37632 -379.37632 0.015124012 -0.017526289 0.078447018 -0.015548693 -379.37632 0 327400 -379.37632 -379.37632 0.044193463 0.12164198 -0.0068790398 0.017817445 -379.37632 0 327500 -379.37632 -379.37632 0.0077307657 0.0088235622 0.0079859412 0.0063827937 -379.37632 0 327563 -379.37632 -379.37632 -0.0026559749 0.010964595 -0.013430852 -0.0055016677 -379.37632 0 Loop time of 6.41794 on 1 procs for 650 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 = -379.372268648 -379.376320088 -379.376320088 Force two-norm initial, final = 1.00141 1.68104e-05 Force max component initial, final = 0.912214 1.18511e-05 Final line search alpha, max atom move = 1 1.18511e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8513 | 4.8513 | 4.8513 | 0.0 | 75.59 Neigh | 0.83585 | 0.83585 | 0.83585 | 0.0 | 13.02 Comm | 0.26115 | 0.26115 | 0.26115 | 0.0 | 4.07 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.02 Other | | 0.4679 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 174 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 : 327563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327563 -379.46703 -379.46703 -166.39562 188.2993 126.54759 -814.03375 -379.46703 0 327600 -379.46917 -379.46917 15.496889 36.528775 -50.209623 60.171514 -379.46917 0 327700 -379.4694 -379.4694 2.0632456 13.509432 5.739509 -13.059204 -379.4694 0 327800 -379.4694 -379.4694 0.014090417 0.65695841 -0.6917374 0.077050239 -379.4694 0 327900 -379.46941 -379.46941 0.017034993 -0.25362077 0.26648057 0.038245183 -379.46941 0 328000 -379.46941 -379.46941 -0.00237808 -3.6935207e-05 -0.0039591801 -0.0031381247 -379.46941 0 328100 -379.46941 -379.46941 -1.4602406e-05 -2.9208547e-05 -1.8853198e-06 -1.2713352e-05 -379.46941 0 328101 -379.46941 -379.46941 3.5994152e-05 1.8834075e-06 6.7806132e-05 3.8292916e-05 -379.46941 0 Loop time of 5.20415 on 1 procs for 538 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 = -379.467031237 -379.469405165 -379.469405165 Force two-norm initial, final = 0.782543 7.22547e-08 Force max component initial, final = 0.718265 5.98193e-08 Final line search alpha, max atom move = 1 5.98193e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9442 | 3.9442 | 3.9442 | 0.0 | 75.79 Neigh | 0.59162 | 0.59162 | 0.59162 | 0.0 | 11.37 Comm | 0.17414 | 0.17414 | 0.17414 | 0.0 | 3.35 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.02 Other | | 0.4927 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 130 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328101 -379.52789 -379.52789 -81.041875 82.684636 193.31483 -519.12509 -379.52789 0 328200 -379.52892 -379.52892 -41.697177 -66.46753 -46.265011 -12.358989 -379.52892 0 328300 -379.52896 -379.52896 0.44762441 1.1032259 2.5802217 -2.3405744 -379.52896 0 328400 -379.52896 -379.52896 -0.49902124 -0.46868008 -2.0686132 1.0402295 -379.52896 0 328500 -379.52896 -379.52896 -0.021094529 0.10532736 0.0083926579 -0.17700361 -379.52896 0 328600 -379.52896 -379.52896 -0.0011686507 0.0035744641 -0.014647758 0.0075673414 -379.52896 0 328640 -379.52896 -379.52896 9.5987201e-05 0.00064873924 -0.00025654829 -0.00010422934 -379.52896 0 Loop time of 5.35439 on 1 procs for 539 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 = -379.527885646 -379.528958832 -379.528958832 Force two-norm initial, final = 0.518151 1.21272e-06 Force max component initial, final = 0.457986 5.72249e-07 Final line search alpha, max atom move = 1 5.72249e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8963 | 3.8963 | 3.8963 | 0.0 | 72.77 Neigh | 0.7023 | 0.7023 | 0.7023 | 0.0 | 13.12 Comm | 0.20946 | 0.20946 | 0.20946 | 0.0 | 3.91 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.02 Other | | 0.545 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328640 -379.55304 -379.55304 27.94862 -17.043701 249.22718 -148.33761 -379.55304 0 328700 -379.5532 -379.5532 -6.9728172 -13.292035 -8.1809058 0.55448913 -379.5532 0 328800 -379.55321 -379.55321 -0.40808564 -0.9727424 0.59598915 -0.84750365 -379.55321 0 328900 -379.55321 -379.55321 -0.23042273 -0.58392285 1.2466047 -1.3539501 -379.55321 0 329000 -379.55321 -379.55321 0.17395913 0.9223202 0.38021178 -0.78065459 -379.55321 0 329100 -379.55321 -379.55321 0.036509528 0.2765244 0.0033063565 -0.17030217 -379.55321 0 329200 -379.55321 -379.55321 0.17749294 0.19699464 0.23178178 0.10370241 -379.55321 0 329288 -379.55321 -379.55321 0.018695499 0.026541472 0.048048817 -0.018503792 -379.55321 0 Loop time of 5.71821 on 1 procs for 648 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 = -379.553040396 -379.553212936 -379.553212936 Force two-norm initial, final = 0.264281 7.09264e-05 Force max component initial, final = 0.219852 4.23817e-05 Final line search alpha, max atom move = 1 4.23817e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5114 | 4.5114 | 4.5114 | 0.0 | 78.89 Neigh | 0.23749 | 0.23749 | 0.23749 | 0.0 | 4.15 Comm | 0.20569 | 0.20569 | 0.20569 | 0.0 | 3.60 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.02 Other | | 0.762 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 329288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329288 -379.54245 -379.54245 -29.291983 -379.21246 200.44386 90.892647 -379.54245 0 329300 -379.54253 -379.54253 9.4630293 12.549948 24.61616 -8.7770199 -379.54253 0 329400 -379.54255 -379.54255 -4.7826475 -0.27075396 -8.0827601 -5.9944285 -379.54255 0 329500 -379.54255 -379.54255 1.4022895 0.53922868 1.5310263 2.1366136 -379.54255 0 329600 -379.54255 -379.54255 0.0050806108 0.0095364303 -0.026297943 0.032003345 -379.54255 0 329684 -379.54255 -379.54255 0.00051184859 -0.0027248854 0.0027586714 0.0015017597 -379.54255 0 Loop time of 3.46126 on 1 procs for 396 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 = -379.5424473 -379.542547262 -379.542547262 Force two-norm initial, final = 0.388452 1.00206e-05 Force max component initial, final = 0.334523 2.43318e-06 Final line search alpha, max atom move = 1 2.43318e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.859 | 2.859 | 2.859 | 0.0 | 82.60 Neigh | 0.068817 | 0.068817 | 0.068817 | 0.0 | 1.99 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 3.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.4279 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329684 -379.49941 -379.49941 171.902 -358.19322 247.7489 626.15032 -379.49941 0 329700 -379.50011 -379.50011 -17.17993 25.866933 -36.077775 -41.328949 -379.50011 0 329800 -379.50039 -379.50039 0.72722034 1.9394716 2.2489694 -2.00678 -379.50039 0 329900 -379.50041 -379.50041 0.12684126 11.138933 -4.7818515 -5.9765578 -379.50041 0 330000 -379.50042 -379.50042 0.044327757 -0.041739404 -0.98708904 1.1618117 -379.50042 0 330100 -379.50042 -379.50042 0.0034146554 -0.096887572 -0.001400404 0.10853194 -379.50042 0 330200 -379.50042 -379.50042 4.2324508e-05 -0.00018710004 0.00017833631 0.00013573725 -379.50042 0 330300 -379.50042 -379.50042 2.5063964e-08 -3.5194702e-08 -8.7852358e-09 1.1917183e-07 -379.50042 0 330326 -379.50042 -379.50042 6.1209364e-08 1.4261424e-07 -9.4090164e-08 1.3510402e-07 -379.50042 0 Loop time of 5.87453 on 1 procs for 642 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 = -379.499414346 -379.500416689 -379.500416689 Force two-norm initial, final = 0.684577 2.53419e-10 Force max component initial, final = 0.552348 1.2585e-10 Final line search alpha, max atom move = 1 1.2585e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7262 | 4.7262 | 4.7262 | 0.0 | 80.45 Neigh | 0.37005 | 0.37005 | 0.37005 | 0.0 | 6.30 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 2.78 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.02 Other | | 0.6132 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 88 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 : 330326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330326 -379.43264 -379.43264 169.48102 -538.55061 256.27031 790.72337 -379.43264 0 330400 -379.43427 -379.43427 98.778838 98.413057 101.70497 96.218486 -379.43427 0 330500 -379.43438 -379.43438 -1.5448408 -0.79167283 -0.53582824 -3.3070214 -379.43438 0 330600 -379.43439 -379.43439 0.8728379 0.12077396 -1.5092433 4.006983 -379.43439 0 330700 -379.43439 -379.43439 0.083536691 0.4678428 0.09095175 -0.30818448 -379.43439 0 330800 -379.43439 -379.43439 -0.0043966117 -0.038150885 0.046652227 -0.021691177 -379.43439 0 330900 -379.43439 -379.43439 0.025096811 0.049782566 0.0038985481 0.021609317 -379.43439 0 331000 -379.43439 -379.43439 0.0025463332 0.0009387844 0.0013384063 0.005361809 -379.43439 0 331100 -379.43439 -379.43439 5.1000165e-06 1.5350752e-05 1.6223542e-05 -1.6274244e-05 -379.43439 0 331200 -379.43439 -379.43439 -2.1305494e-08 -2.0942645e-08 -1.2665032e-08 -3.0308804e-08 -379.43439 0 331230 -379.43439 -379.43439 2.4740125e-09 3.0159577e-09 7.2962081e-09 -2.8901282e-09 -379.43439 0 Loop time of 8.55146 on 1 procs for 904 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 = -379.432636156 -379.434393195 -379.434393195 Force two-norm initial, final = 0.892694 1.37012e-11 Force max component initial, final = 0.697616 6.43722e-12 Final line search alpha, max atom move = 1 6.43722e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1525 | 6.1525 | 6.1525 | 0.0 | 71.95 Neigh | 0.83781 | 0.83781 | 0.83781 | 0.0 | 9.80 Comm | 0.40976 | 0.40976 | 0.40976 | 0.0 | 4.79 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0019438 | 0.0019438 | 0.0019438 | 0.0 | 0.02 Other | | 1.149 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 186 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331230 -379.36843 -379.36843 97.86145 -81.882131 -159.38874 534.85522 -379.36843 0 331300 -379.36959 -379.36959 -14.96287 -10.632065 13.142756 -47.3993 -379.36959 0 331400 -379.3696 -379.3696 1.3199322 0.86459531 0.80371505 2.2914863 -379.3696 0 331500 -379.3696 -379.3696 -0.51051429 -0.32468694 0.71098776 -1.9178437 -379.3696 0 331600 -379.36961 -379.36961 -0.043923954 -0.05327367 -0.21734521 0.13884702 -379.36961 0 331700 -379.36961 -379.36961 0.16164886 0.16436633 0.19707723 0.12350302 -379.36961 0 331800 -379.36961 -379.36961 0.005300639 0.009460548 0.0015389362 0.0049024329 -379.36961 0 331900 -379.36961 -379.36961 4.6589427e-05 6.2743604e-05 -0.00010104897 0.00017807365 -379.36961 0 332000 -379.36961 -379.36961 6.0631862e-08 3.5641998e-08 1.0040578e-07 4.5847812e-08 -379.36961 0 332076 -379.36961 -379.36961 4.4218782e-08 1.734505e-08 7.5258218e-08 4.0053078e-08 -379.36961 0 Loop time of 7.45075 on 1 procs for 846 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 = -379.36843028 -379.369605208 -379.369605208 Force two-norm initial, final = 0.525659 7.84675e-11 Force max component initial, final = 0.471956 6.64209e-11 Final line search alpha, max atom move = 1 6.64209e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0697 | 6.0697 | 6.0697 | 0.0 | 81.46 Neigh | 0.2166 | 0.2166 | 0.2166 | 0.0 | 2.91 Comm | 0.3656 | 0.3656 | 0.3656 | 0.0 | 4.91 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.03 Other | | 0.7966 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 332076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332076 -379.2764 -379.2764 98.132469 -560.95659 202.13313 653.22088 -379.2764 0 332100 -379.27832 -379.27832 -42.754354 -5.3774297 -154.44993 31.564297 -379.27832 0 332200 -379.27858 -379.27858 -20.273395 -7.1820727 -23.692475 -29.945638 -379.27858 0 332300 -379.27859 -379.27859 1.8780501 1.7960117 0.86411415 2.9740244 -379.27859 0 332400 -379.27859 -379.27859 -0.12102475 1.280586 0.0042668186 -1.6479271 -379.27859 0 332500 -379.27859 -379.27859 -0.14610321 -0.20558882 -0.11262658 -0.12009424 -379.27859 0 332600 -379.27859 -379.27859 0.068493333 0.074599388 0.042126128 0.088754485 -379.27859 0 332700 -379.27859 -379.27859 -0.0029223817 0.0053287672 -0.011596435 -0.0024994775 -379.27859 0 332720 -379.27859 -379.27859 -0.018718366 -0.039852388 -0.0035578743 -0.012744835 -379.27859 0 Loop time of 6.03051 on 1 procs for 644 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 = -379.276398986 -379.27858733 -379.27858733 Force two-norm initial, final = 0.816655 3.81778e-05 Force max component initial, final = 0.576469 3.51849e-05 Final line search alpha, max atom move = 1 3.51849e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8019 | 4.8019 | 4.8019 | 0.0 | 79.63 Neigh | 0.5244 | 0.5244 | 0.5244 | 0.0 | 8.70 Comm | 0.25813 | 0.25813 | 0.25813 | 0.0 | 4.28 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.03 Other | | 0.4442 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 332720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332720 -379.18091 -379.18091 131.51158 -554.37129 240.27941 708.62663 -379.18091 0 332800 -379.18323 -379.18323 -67.428734 -91.499291 -41.000642 -69.786268 -379.18323 0 332900 -379.18326 -379.18326 -0.11692288 2.5068295 -1.5184816 -1.3391165 -379.18326 0 333000 -379.18327 -379.18327 -0.21981551 0.14592646 -0.37052541 -0.43484759 -379.18327 0 333100 -379.18327 -379.18327 0.36999338 0.13542209 0.3211469 0.65341114 -379.18327 0 333113 -379.18327 -379.18327 -0.0082615476 0.002680507 0.021323229 -0.048788378 -379.18327 0 Loop time of 3.89365 on 1 procs for 393 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 = -379.180914344 -379.183266364 -379.183266364 Force two-norm initial, final = 0.860416 5.55235e-05 Force max component initial, final = 0.625454 4.3057e-05 Final line search alpha, max atom move = 1 4.3057e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0277 | 3.0277 | 3.0277 | 0.0 | 77.76 Neigh | 0.46139 | 0.46139 | 0.46139 | 0.0 | 11.85 Comm | 0.14379 | 0.14379 | 0.14379 | 0.0 | 3.69 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.02 Other | | 0.2597 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 333113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333113 -379.0877 -379.0877 177.93211 -556.46441 216.19046 874.07028 -379.0877 0 333200 -379.0901 -379.0901 -41.365748 -23.457001 -81.781047 -18.859196 -379.0901 0 333300 -379.09026 -379.09026 -6.1475304 -34.383922 50.342064 -34.400733 -379.09026 0 333400 -379.09028 -379.09028 3.9934043 5.9345293 5.8379516 0.20773209 -379.09028 0 333500 -379.09028 -379.09028 -0.69108422 -1.135943 1.2766894 -2.213999 -379.09028 0 333600 -379.09028 -379.09028 0.090381904 0.039209244 -0.06610709 0.29804356 -379.09028 0 333700 -379.09028 -379.09028 0.21645721 0.048231235 0.31734184 0.28379856 -379.09028 0 333800 -379.09028 -379.09028 0.014966646 -0.018236113 0.024945355 0.038190698 -379.09028 0 333900 -379.09028 -379.09028 0.0017132514 0.001502482 0.0014981594 0.0021391128 -379.09028 0 333988 -379.09028 -379.09028 -6.420703e-08 1.0973312e-06 -5.4497524e-07 -7.4497705e-07 -379.09028 0 Loop time of 8.19325 on 1 procs for 875 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 = -379.087704394 -379.090281567 -379.090281567 Force two-norm initial, final = 0.967282 2.26699e-09 Force max component initial, final = 0.77157 9.69119e-10 Final line search alpha, max atom move = 1 9.69119e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.006 | 6.006 | 6.006 | 0.0 | 73.30 Neigh | 0.65337 | 0.65337 | 0.65337 | 0.0 | 7.97 Comm | 0.39609 | 0.39609 | 0.39609 | 0.0 | 4.83 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.02 Other | | 1.136 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 158 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 : 333988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333988 -379.00451 -379.00451 114.65464 -438.68193 183.43569 599.21016 -379.00451 0 334000 -379.00563 -379.00563 -219.58181 -61.703893 -398.97655 -198.06498 -379.00563 0 334100 -379.00654 -379.00654 -34.220696 -40.102764 -19.228809 -43.330514 -379.00654 0 334200 -379.00657 -379.00657 8.6018418 20.577681 3.9031161 1.3247282 -379.00657 0 334300 -379.00658 -379.00658 0.31746319 0.050333144 -0.30340176 1.2054582 -379.00658 0 334400 -379.00659 -379.00659 0.16030439 0.051203204 -0.23493731 0.66464728 -379.00659 0 334500 -379.00659 -379.00659 0.023656238 0.020914332 0.03531668 0.0147377 -379.00659 0 334600 -379.00659 -379.00659 -0.00074803081 -0.00060754407 -0.0010953093 -0.00054123909 -379.00659 0 334654 -379.00659 -379.00659 -3.4879076e-05 -0.00026083086 -1.2462114e-05 0.00016865575 -379.00659 0 Loop time of 6.33376 on 1 procs for 666 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 = -379.004507874 -379.006585289 -379.006585289 Force two-norm initial, final = 0.710061 3.08292e-07 Force max component initial, final = 0.529053 2.30389e-07 Final line search alpha, max atom move = 1 2.30389e-07 Iterations, force evaluations = 666 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1226 | 5.1226 | 5.1226 | 0.0 | 80.88 Neigh | 0.6091 | 0.6091 | 0.6091 | 0.0 | 9.62 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 3.06 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.017743 | 0.017743 | 0.017743 | 0.0 | 0.28 Other | | 0.3905 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 129 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 : 334654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334654 -378.93658 -378.93658 85.785653 -349.77356 147.23351 459.89701 -378.93658 0 334700 -378.93761 -378.93761 -17.885819 -6.9281723 -29.185937 -17.543347 -378.93761 0 334800 -378.93767 -378.93767 2.7116164 1.1176497 6.3626124 0.65458695 -378.93767 0 334900 -378.93768 -378.93768 -0.13532634 -0.25272667 -0.031251013 -0.12200134 -378.93768 0 335000 -378.93768 -378.93768 0.01995459 0.011421109 0.033995545 0.014447117 -378.93768 0 335100 -378.93768 -378.93768 -5.9031982e-05 -4.685181e-05 -3.4526684e-06 -0.00012679147 -378.93768 0 335108 -378.93768 -378.93768 -1.1443263e-06 3.7954368e-05 -4.0750206e-05 -6.3714107e-07 -378.93768 0 Loop time of 4.15302 on 1 procs for 454 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 = -378.936577123 -378.937675594 -378.937675594 Force two-norm initial, final = 0.556124 5.16441e-08 Force max component initial, final = 0.406139 3.59866e-08 Final line search alpha, max atom move = 1 3.59866e-08 Iterations, force evaluations = 454 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4651 | 3.4651 | 3.4651 | 0.0 | 83.44 Neigh | 0.18554 | 0.18554 | 0.18554 | 0.0 | 4.47 Comm | 0.18373 | 0.18373 | 0.18373 | 0.0 | 4.42 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.02 Other | | 0.3174 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 335108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335108 -378.8854 -378.8854 77.127722 -321.58508 80.692703 472.27554 -378.8854 0 335200 -378.8861 -378.8861 -2.1352912 11.473578 -0.03243341 -17.847018 -378.8861 0 335300 -378.88611 -378.88611 1.5213414 0.49764963 4.4663575 -0.39998307 -378.88611 0 335400 -378.88611 -378.88611 0.49672266 0.6505108 0.35533282 0.48432436 -378.88611 0 335500 -378.88611 -378.88611 -0.99187566 -1.2547339 -0.38452811 -1.336365 -378.88611 0 335600 -378.88611 -378.88611 -0.016872486 -0.028147666 0.04002251 -0.062492303 -378.88611 0 335700 -378.88611 -378.88611 -1.7557874e-05 -7.3217805e-05 -4.8044473e-05 6.8588657e-05 -378.88611 0 335791 -378.88611 -378.88611 1.3128011e-05 3.1957363e-06 1.3863901e-05 2.2324397e-05 -378.88611 0 Loop time of 6.09416 on 1 procs for 683 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 = -378.885396747 -378.886106332 -378.886106332 Force two-norm initial, final = 0.526844 3.13729e-08 Force max component initial, final = 0.417106 1.9715e-08 Final line search alpha, max atom move = 1 1.9715e-08 Iterations, force evaluations = 683 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2396 | 5.2396 | 5.2396 | 0.0 | 85.98 Neigh | 0.26946 | 0.26946 | 0.26946 | 0.0 | 4.42 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 1.79 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.02 Other | | 0.4745 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 335791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335791 -378.85411 -378.85411 39.312006 -201.14174 35.468608 283.60915 -378.85411 0 335800 -378.85426 -378.85426 -50.125188 -79.285593 -41.142343 -29.947627 -378.85426 0 335900 -378.85436 -378.85436 2.9534322 3.1434081 3.0035433 2.7133451 -378.85436 0 336000 -378.85436 -378.85436 1.0290474 0.36082309 2.5044081 0.22191088 -378.85436 0 336100 -378.85436 -378.85436 -0.2213204 -0.21411594 -0.083131607 -0.36671365 -378.85436 0 336200 -378.85436 -378.85436 -0.0034511126 -0.057273516 -0.020164165 0.067084343 -378.85436 0 336300 -378.85436 -378.85436 -0.00015414218 -0.00027406347 -7.5348415e-06 -0.00018082824 -378.85436 0 336342 -378.85436 -378.85436 -4.3915217e-06 4.3842017e-05 3.1926599e-05 -8.8943181e-05 -378.85436 0 Loop time of 4.86426 on 1 procs for 551 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 = -378.85410827 -378.854363365 -378.854363365 Force two-norm initial, final = 0.318764 9.27034e-08 Force max component initial, final = 0.250498 7.85549e-08 Final line search alpha, max atom move = 1 7.85549e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2489 | 4.2489 | 4.2489 | 0.0 | 87.35 Neigh | 0.21902 | 0.21902 | 0.21902 | 0.0 | 4.50 Comm | 0.09802 | 0.09802 | 0.09802 | 0.0 | 2.02 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.03 Other | | 0.2968 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336342 -378.8432 -378.8432 24.405059 -40.50482 21.919337 91.800662 -378.8432 0 336400 -378.84323 -378.84323 -0.86190947 -0.74706347 -0.82414673 -1.0145182 -378.84323 0 336500 -378.84323 -378.84323 -0.20210158 -0.20374746 1.3587489 -1.7613062 -378.84323 0 336600 -378.84323 -378.84323 -0.50668972 0.37205582 -0.16867451 -1.7234505 -378.84323 0 336700 -378.84323 -378.84323 0.023544292 0.65612649 -0.22643874 -0.35905487 -378.84323 0 336800 -378.84323 -378.84323 0.057602826 -0.033193602 0.39933137 -0.19332929 -378.84323 0 336900 -378.84323 -378.84323 -0.18399194 -0.015354033 -0.30388021 -0.23274157 -378.84323 0 337000 -378.84323 -378.84323 0.0025561179 0.0043107024 -0.0076281119 0.010985763 -378.84323 0 337037 -378.84323 -378.84323 0.025040765 -0.017096449 0.023067619 0.069151124 -378.84323 0 Loop time of 5.97919 on 1 procs for 695 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 = -378.843195265 -378.843228923 -378.843228923 Force two-norm initial, final = 0.0951149 6.80601e-05 Force max component initial, final = 0.0810862 6.10798e-05 Final line search alpha, max atom move = 1 6.10798e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7044 | 4.7044 | 4.7044 | 0.0 | 78.68 Neigh | 0.071616 | 0.071616 | 0.071616 | 0.0 | 1.20 Comm | 0.33275 | 0.33275 | 0.33275 | 0.0 | 5.57 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.017752 | 0.017752 | 0.017752 | 0.0 | 0.30 Other | | 0.8524 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337037 -378.85392 -378.85392 -64.861013 0.65370211 -21.214227 -174.02252 -378.85392 0 337100 -378.85401 -378.85401 0.63444157 -3.7665192 -4.2415894 9.9114333 -378.85401 0 337200 -378.85402 -378.85402 2.8009052 5.9187937 6.5053472 -4.0214253 -378.85402 0 337300 -378.85402 -378.85402 0.54477611 1.120113 0.12290086 0.39131446 -378.85402 0 337400 -378.85402 -378.85402 0.0071968721 0.020160913 -0.013329536 0.01475924 -378.85402 0 337500 -378.85402 -378.85402 -0.0036542378 -0.023394694 -0.041728569 0.054160549 -378.85402 0 337600 -378.85402 -378.85402 -0.0023716396 -0.0050024973 -0.0011925354 -0.00091988602 -378.85402 0 337700 -378.85402 -378.85402 -1.9128283e-05 9.7070481e-05 0.00014609722 -0.00030055255 -378.85402 0 337796 -378.85402 -378.85402 -1.4064579e-07 -2.7570301e-06 -2.3368458e-06 4.6719384e-06 -378.85402 0 Loop time of 6.67332 on 1 procs for 759 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 = -378.8539181 -378.854016889 -378.854016889 Force two-norm initial, final = 0.160883 5.24232e-09 Force max component initial, final = 0.153715 4.12673e-09 Final line search alpha, max atom move = 1 4.12673e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9757 | 5.9757 | 5.9757 | 0.0 | 89.55 Neigh | 0.19818 | 0.19818 | 0.19818 | 0.0 | 2.97 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 1.66 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.25 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.02 Other | | 0.3706 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337796 -378.88637 -378.88637 -59.434679 185.15509 -4.6764194 -358.78271 -378.88637 0 337800 -378.88645 -378.88645 327.77405 495.22407 204.0568 284.04128 -378.88645 0 337900 -378.88672 -378.88672 -2.3110999 -15.682001 1.3406003 7.4081006 -378.88672 0 338000 -378.88672 -378.88672 1.0056644 1.0147272 1.3605004 0.64176555 -378.88672 0 338100 -378.88672 -378.88672 -0.035314916 -0.57079358 -0.20219165 0.66704049 -378.88672 0 338200 -378.88672 -378.88672 0.008771684 0.048295278 0.046429606 -0.068409832 -378.88672 0 338300 -378.88672 -378.88672 0.025924772 0.0017154973 0.02661706 0.049441757 -378.88672 0 338323 -378.88672 -378.88672 0.021047537 -0.0044948142 0.034749851 0.032887575 -378.88672 0 Loop time of 4.64163 on 1 procs for 527 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 = -378.886365327 -378.88672318 -378.88672318 Force two-norm initial, final = 0.3679 4.41241e-05 Force max component initial, final = 0.316897 3.06915e-05 Final line search alpha, max atom move = 1 3.06915e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3037 | 3.3037 | 3.3037 | 0.0 | 71.17 Neigh | 0.17885 | 0.17885 | 0.17885 | 0.0 | 3.85 Comm | 0.26437 | 0.26437 | 0.26437 | 0.0 | 5.70 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.02 Other | | 0.8934 | | | 19.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 338323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338323 -378.93897 -378.93897 -145.16307 290.84478 -169.56989 -556.7641 -378.93897 0 338400 -378.93988 -378.93988 -5.5589878 11.390774 15.609707 -43.677444 -378.93988 0 338500 -378.93991 -378.93991 0.23679363 0.14416385 0.8747781 -0.30856106 -378.93991 0 338600 -378.93991 -378.93991 -0.05767054 -0.2976884 0.046057368 0.078619409 -378.93991 0 338700 -378.93991 -378.93991 0.13759572 0.79179761 0.10043697 -0.47944741 -378.93991 0 338800 -378.93991 -378.93991 -0.34780093 -0.39230568 -0.3826811 -0.26841599 -378.93991 0 338900 -378.93991 -378.93991 -0.075571927 -0.1264203 -0.21808176 0.11778628 -378.93991 0 339000 -378.93991 -378.93991 0.075463514 -0.1524227 0.0075238133 0.37128943 -378.93991 0 339100 -378.93991 -378.93991 -0.028424124 -0.024712972 -0.026690965 -0.033868434 -378.93991 0 339168 -378.93991 -378.93991 2.5435383e-05 8.5200807e-05 0.0001199449 -0.00012883956 -378.93991 0 Loop time of 7.60704 on 1 procs for 845 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 = -378.93896989 -378.939907476 -378.939907476 Force two-norm initial, final = 0.592973 1.77089e-07 Force max component initial, final = 0.491737 1.13797e-07 Final line search alpha, max atom move = 1 1.13797e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0649 | 6.0649 | 6.0649 | 0.0 | 79.73 Neigh | 0.40378 | 0.40378 | 0.40378 | 0.0 | 5.31 Comm | 0.22108 | 0.22108 | 0.22108 | 0.0 | 2.91 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0030768 | 0.0030768 | 0.0030768 | 0.0 | 0.04 Other | | 0.9139 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 339168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339168 -379.00924 -379.00924 -224.83628 263.03606 -209.79708 -727.74783 -379.00924 0 339200 -379.01067 -379.01067 11.746019 16.87312 41.758705 -23.393769 -379.01067 0 339300 -379.01085 -379.01085 7.0981921 6.8150315 4.5622886 9.9172562 -379.01085 0 339400 -379.01085 -379.01085 -0.3158207 -0.051489046 -0.90789323 0.011920186 -379.01085 0 339500 -379.01085 -379.01085 0.0012542363 -0.0082874308 0.013735687 -0.0016855479 -379.01085 0 339600 -379.01085 -379.01085 -2.8334594e-06 2.758542e-06 -1.5410155e-05 4.1512353e-06 -379.01085 0 339700 -379.01085 -379.01085 2.9289731e-07 1.03501e-06 -1.1091562e-06 9.5283807e-07 -379.01085 0 339800 -379.01085 -379.01085 -4.0545761e-08 -9.537812e-08 -3.8995971e-09 -2.2359566e-08 -379.01085 0 339882 -379.01085 -379.01085 1.4095299e-09 -6.9050584e-10 -1.7036924e-09 6.6227879e-09 -379.01085 0 Loop time of 6.46267 on 1 procs for 714 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 = -379.009244203 -379.010850224 -379.010850224 Force two-norm initial, final = 0.734135 6.51646e-12 Force max component initial, final = 0.642667 5.84871e-12 Final line search alpha, max atom move = 1 5.84871e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.609 | 5.609 | 5.609 | 0.0 | 86.79 Neigh | 0.36354 | 0.36354 | 0.36354 | 0.0 | 5.63 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 1.70 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.02 Other | | 0.3781 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 339882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339882 -379.09557 -379.09557 -231.80695 462.60545 -183.13747 -974.88883 -379.09557 0 339900 -379.09745 -379.09745 -7.9571429 -63.915149 -47.894296 87.938016 -379.09745 0 340000 -379.09804 -379.09804 8.9050058 42.008733 16.733586 -32.027302 -379.09804 0 340100 -379.09807 -379.09807 3.9041757 -6.7045401 1.5748432 16.842224 -379.09807 0 340200 -379.09807 -379.09807 -0.10093132 0.45940795 -0.4167668 -0.3454351 -379.09807 0 340300 -379.09807 -379.09807 -0.018693408 -0.068396046 0.074263914 -0.061948091 -379.09807 0 340344 -379.09807 -379.09807 -0.00021850042 -0.0028608716 0.0024334148 -0.00022804448 -379.09807 0 Loop time of 4.53932 on 1 procs for 462 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 = -379.095572902 -379.098073607 -379.098073607 Force two-norm initial, final = 0.992841 4.05974e-06 Force max component initial, final = 0.860747 2.52482e-06 Final line search alpha, max atom move = 1 2.52482e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.262 | 3.262 | 3.262 | 0.0 | 71.86 Neigh | 0.56103 | 0.56103 | 0.56103 | 0.0 | 12.36 Comm | 0.20121 | 0.20121 | 0.20121 | 0.0 | 4.43 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.02 Other | | 0.5138 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 122 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 : 340344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340344 -379.19256 -379.19256 -226.57487 519.54974 -208.18841 -991.08595 -379.19256 0 340400 -379.19538 -379.19538 34.508293 71.635425 -81.261395 113.15085 -379.19538 0 340500 -379.19554 -379.19554 3.977459 9.2751187 11.951205 -9.2939464 -379.19554 0 340600 -379.19555 -379.19555 3.0356814 5.600773 3.1313085 0.37496263 -379.19555 0 340700 -379.19555 -379.19555 -0.85945894 -2.7805 -4.677287 4.8794102 -379.19555 0 340800 -379.19555 -379.19555 -0.37306835 -0.05549686 -1.0069558 -0.056752422 -379.19555 0 340900 -379.19555 -379.19555 -0.20361747 -0.24508872 -0.072292621 -0.29347107 -379.19555 0 341000 -379.19555 -379.19555 -0.41915836 -0.35812481 0.10211151 -1.0014618 -379.19555 0 341100 -379.19555 -379.19555 -0.041299114 0.2709076 0.71944399 -1.1142489 -379.19555 0 341200 -379.19555 -379.19555 0.00022917105 -0.0003643414 -5.1255068e-05 0.0011031096 -379.19555 0 341213 -379.19555 -379.19555 1.0503905e-05 -6.7434184e-05 0.00026516622 -0.00016622032 -379.19555 0 Loop time of 8.28635 on 1 procs for 869 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 = -379.192559472 -379.195549994 -379.195549994 Force two-norm initial, final = 1.03529 9.08048e-07 Force max component initial, final = 0.874868 2.34051e-07 Final line search alpha, max atom move = 1 2.34051e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3737 | 6.3737 | 6.3737 | 0.0 | 76.92 Neigh | 0.87484 | 0.87484 | 0.87484 | 0.0 | 10.56 Comm | 0.27259 | 0.27259 | 0.27259 | 0.0 | 3.29 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0031426 | 0.0031426 | 0.0031426 | 0.0 | 0.04 Other | | 0.7617 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 176 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341213 -379.29236 -379.29236 -205.73365 510.20274 -242.06254 -885.34116 -379.29236 0 341300 -379.29495 -379.29495 26.723531 36.204888 38.626243 5.3394635 -379.29495 0 341400 -379.29504 -379.29504 2.9447105 28.016339 -17.015042 -2.1671655 -379.29504 0 341500 -379.29505 -379.29505 -1.2331887 -1.1952527 -0.30743975 -2.1968736 -379.29505 0 341600 -379.29505 -379.29505 -0.17668633 -1.0198758 1.2534636 -0.76364677 -379.29505 0 341700 -379.29505 -379.29505 0.031343651 0.031528841 0.054882078 0.007620033 -379.29505 0 341729 -379.29505 -379.29505 -0.0026488553 -0.00034371796 0.0012756928 -0.0088785406 -379.29505 0 Loop time of 5.53584 on 1 procs for 516 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.292355534 -379.295046519 -379.295046519 Force two-norm initial, final = 0.960143 8.07852e-06 Force max component initial, final = 0.781353 7.83671e-06 Final line search alpha, max atom move = 1 7.83671e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8407 | 3.8407 | 3.8407 | 0.0 | 69.38 Neigh | 1.0568 | 1.0568 | 1.0568 | 0.0 | 19.09 Comm | 0.22403 | 0.22403 | 0.22403 | 0.0 | 4.05 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.31 Other | | 0.3967 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 224 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341729 -379.38619 -379.38619 -146.50844 521.09914 -152.84374 -807.78074 -379.38619 0 341800 -379.38837 -379.38837 63.564783 33.167652 9.8281953 147.6985 -379.38837 0 341900 -379.38848 -379.38848 8.7112651 16.232503 4.5001262 5.4011663 -379.38848 0 342000 -379.38849 -379.38849 0.67459671 0.26912679 0.84517433 0.90948901 -379.38849 0 342100 -379.38849 -379.38849 0.029696498 -0.003168351 0.10973684 -0.017478995 -379.38849 0 342200 -379.38849 -379.38849 0.092260726 0.083201129 0.069234311 0.12434674 -379.38849 0 342300 -379.38849 -379.38849 0.12056641 0.10614222 0.063594657 0.19196236 -379.38849 0 342317 -379.38849 -379.38849 0.0037759661 0.0074222027 0.013906907 -0.010001211 -379.38849 0 Loop time of 5.88348 on 1 procs for 588 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 = -379.386186451 -379.388493884 -379.388493884 Force two-norm initial, final = 0.889526 2.30431e-05 Force max component initial, final = 0.712775 1.22712e-05 Final line search alpha, max atom move = 1 1.22712e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.421 | 4.421 | 4.421 | 0.0 | 75.14 Neigh | 0.83247 | 0.83247 | 0.83247 | 0.0 | 14.15 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 2.15 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.02 Other | | 0.5018 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 174 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342317 -379.46424 -379.46424 -139.81514 500.19288 -246.53504 -673.10325 -379.46424 0 342400 -379.46587 -379.46587 -13.507773 8.7864466 5.6858773 -54.995643 -379.46587 0 342500 -379.46591 -379.46591 -3.6189147 -2.7322096 -2.4013623 -5.7231723 -379.46591 0 342600 -379.46592 -379.46592 0.37412364 -0.14355775 0.15521307 1.1107156 -379.46592 0 342700 -379.46592 -379.46592 0.10379945 -0.48769989 0.4555262 0.34357205 -379.46592 0 342800 -379.46592 -379.46592 -7.6131451e-05 -0.00017342846 -2.9059499e-06 -5.2059942e-05 -379.46592 0 342900 -379.46592 -379.46592 -7.1673459e-06 0.00021514998 -0.00015105503 -8.559698e-05 -379.46592 0 343000 -379.46592 -379.46592 -9.6993683e-09 2.7140179e-08 -1.6349853e-08 -3.9888431e-08 -379.46592 0 343100 -379.46592 -379.46592 -2.937025e-08 -3.4390671e-08 -2.453329e-08 -2.918679e-08 -379.46592 0 343111 -379.46592 -379.46592 -1.4045576e-11 -5.175062e-09 9.7124097e-09 -4.5794844e-09 -379.46592 0 Loop time of 7.43671 on 1 procs for 794 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 = -379.464241935 -379.465918929 -379.465918929 Force two-norm initial, final = 0.795553 1.2932e-11 Force max component initial, final = 0.59386 8.56941e-12 Final line search alpha, max atom move = 1 8.56941e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8827 | 5.8827 | 5.8827 | 0.0 | 79.10 Neigh | 0.68195 | 0.68195 | 0.68195 | 0.0 | 9.17 Comm | 0.2001 | 0.2001 | 0.2001 | 0.0 | 2.69 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.24 Other | | 0.6537 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 142 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 : 343111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343111 -379.51659 -379.51659 -91.258334 408.39215 -228.68267 -453.48448 -379.51659 0 343200 -379.51744 -379.51744 -14.144505 -18.019966 -28.158649 3.7450981 -379.51744 0 343300 -379.51746 -379.51746 1.6457278 0.10613351 0.27016783 4.5608822 -379.51746 0 343400 -379.51746 -379.51746 0.57176386 1.3130853 -0.65026486 1.0524712 -379.51746 0 343500 -379.51746 -379.51746 -0.19713922 -0.31864879 0.095864395 -0.36863325 -379.51746 0 343600 -379.51746 -379.51746 -0.0080314753 -0.0087043392 0.0056706834 -0.02106077 -379.51746 0 343700 -379.51746 -379.51746 -5.592792e-05 -0.00047141738 0.00031937496 -1.574134e-05 -379.51746 0 343800 -379.51746 -379.51746 -5.5220308e-07 -4.9681799e-06 1.3827085e-06 1.9288621e-06 -379.51746 0 343879 -379.51746 -379.51746 1.2042511e-07 2.8631265e-06 -3.9714278e-07 -2.1047084e-06 -379.51746 0 Loop time of 7.00418 on 1 procs for 768 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 = -379.51658585 -379.517462647 -379.517462647 Force two-norm initial, final = 0.590501 3.16782e-09 Force max component initial, final = 0.400049 2.5249e-09 Final line search alpha, max atom move = 1 2.5249e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8805 | 5.8805 | 5.8805 | 0.0 | 83.96 Neigh | 0.41129 | 0.41129 | 0.41129 | 0.0 | 5.87 Comm | 0.24482 | 0.24482 | 0.24482 | 0.0 | 3.50 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.02 Other | | 0.4656 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 343879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343879 -379.53652 -379.53652 -9.3020485 322.00286 -183.90463 -166.00437 -379.53652 0 343900 -379.53667 -379.53667 11.782482 7.7022746 29.48877 -1.8435986 -379.53667 0 344000 -379.53669 -379.53669 -2.9355752 -0.84145652 -5.9811743 -1.9840946 -379.53669 0 344100 -379.53669 -379.53669 -0.94963987 2.8853917 -3.4780394 -2.2562718 -379.53669 0 344200 -379.53669 -379.53669 0.070345051 -0.62669166 1.6969093 -0.85918251 -379.53669 0 344300 -379.53669 -379.53669 1.114779 1.5142554 2.6780349 -0.84795318 -379.53669 0 344400 -379.53669 -379.53669 0.028390992 -0.048468883 0.055245292 0.078396566 -379.53669 0 344500 -379.53669 -379.53669 0.0010778155 0.00025155644 0.0014279367 0.0015539532 -379.53669 0 344591 -379.53669 -379.53669 -2.1134773e-05 -2.1164164e-05 -2.1746324e-05 -2.0493832e-05 -379.53669 0 Loop time of 6.25458 on 1 procs for 712 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 = -379.536518767 -379.536687472 -379.536687472 Force two-norm initial, final = 0.362835 3.76616e-08 Force max component initial, final = 0.284029 1.9184e-08 Final line search alpha, max atom move = 1 1.9184e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3608 | 5.3608 | 5.3608 | 0.0 | 85.71 Neigh | 0.1499 | 0.1499 | 0.1499 | 0.0 | 2.40 Comm | 0.2014 | 0.2014 | 0.2014 | 0.0 | 3.22 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.034302 | 0.034302 | 0.034302 | 0.0 | 0.55 Other | | 0.5078 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344591 -379.52034 -379.52034 29.870709 122.48444 -179.95294 147.08063 -379.52034 0 344600 -379.52041 -379.52041 -27.045414 -5.7989422 -2.856267 -72.481032 -379.52041 0 344700 -379.52049 -379.52049 0.3364464 0.14472412 0.20821794 0.65639714 -379.52049 0 344800 -379.52049 -379.52049 -0.85034979 -0.51522223 -1.5027603 -0.53306679 -379.52049 0 344900 -379.52049 -379.52049 -0.81657198 -0.80281527 -0.38545938 -1.2614413 -379.52049 0 345000 -379.52049 -379.52049 -0.078751892 -0.066588252 -0.12241012 -0.047257302 -379.52049 0 345053 -379.52049 -379.52049 0.00060257617 0.00065986756 -0.0021526241 0.0033004851 -379.52049 0 Loop time of 4.40711 on 1 procs for 462 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 = -379.520336906 -379.520493901 -379.520493901 Force two-norm initial, final = 0.23776 7.09039e-06 Force max component initial, final = 0.158729 2.91114e-06 Final line search alpha, max atom move = 1 2.91114e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4855 | 3.4855 | 3.4855 | 0.0 | 79.09 Neigh | 0.43714 | 0.43714 | 0.43714 | 0.0 | 9.92 Comm | 0.09742 | 0.09742 | 0.09742 | 0.0 | 2.21 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.02 Other | | 0.3858 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 87 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 : 345053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345053 -379.46734 -379.46734 119.72254 -45.177814 -122.67357 527.01901 -379.46734 0 345100 -379.46816 -379.46816 -7.3717134 -13.401559 -22.698604 13.985023 -379.46816 0 345200 -379.46821 -379.46821 4.0396003 1.8325844 2.3777515 7.9084649 -379.46821 0 345300 -379.46821 -379.46821 -0.020509106 0.008645484 -0.1771652 0.1069924 -379.46821 0 345400 -379.46821 -379.46821 -0.19956293 -0.041424883 -0.23448903 -0.32277489 -379.46821 0 345500 -379.46821 -379.46821 0.042846634 -0.12238973 0.040457182 0.21047245 -379.46821 0 345600 -379.46821 -379.46821 0.00047010103 0.00047566591 0.00063479987 0.00029983732 -379.46821 0 345684 -379.46821 -379.46821 4.3333401e-06 9.0645175e-06 1.0154617e-05 -6.2191144e-06 -379.46821 0 Loop time of 5.79973 on 1 procs for 631 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 = -379.467339309 -379.468209114 -379.468209114 Force two-norm initial, final = 0.499769 1.32982e-08 Force max component initial, final = 0.464874 8.95844e-09 Final line search alpha, max atom move = 1 8.95844e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7439 | 4.7439 | 4.7439 | 0.0 | 81.80 Neigh | 0.32221 | 0.32221 | 0.32221 | 0.0 | 5.56 Comm | 0.18891 | 0.18891 | 0.18891 | 0.0 | 3.26 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.31 Other | | 0.5266 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 345684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345684 -379.38079 -379.38079 159.42057 -232.20543 -72.496175 782.9633 -379.38079 0 345700 -379.38252 -379.38252 -19.981056 12.103233 -5.0037278 -67.042673 -379.38252 0 345800 -379.38283 -379.38283 6.6138372 7.9375149 10.053613 1.8503834 -379.38283 0 345900 -379.38285 -379.38285 6.1300373 -0.02573105 14.001824 4.4140193 -379.38285 0 346000 -379.38286 -379.38286 -0.82323725 -1.3315286 0.459822 -1.5980051 -379.38286 0 346100 -379.38286 -379.38286 0.58093773 1.1882577 -0.052299938 0.60685541 -379.38286 0 346200 -379.38286 -379.38286 0.013669761 0.085215832 0.10505862 -0.14926517 -379.38286 0 346289 -379.38286 -379.38286 -0.01043007 -0.011831872 0.0042634583 -0.023721797 -379.38286 0 Loop time of 5.91169 on 1 procs for 605 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 = -379.380793347 -379.382855686 -379.382855686 Force two-norm initial, final = 0.758164 3.9318e-05 Force max component initial, final = 0.690703 2.09235e-05 Final line search alpha, max atom move = 1 2.09235e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4417 | 4.4417 | 4.4417 | 0.0 | 75.13 Neigh | 0.73754 | 0.73754 | 0.73754 | 0.0 | 12.48 Comm | 0.19928 | 0.19928 | 0.19928 | 0.0 | 3.37 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.02 Other | | 0.5316 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 152 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 : 346289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346289 -379.26842 -379.26842 329.3668 -317.96059 31.369471 1274.6915 -379.26842 0 346300 -379.27154 -379.27154 -62.000216 -63.149383 -65.531523 -57.319743 -379.27154 0 346400 -379.27263 -379.27263 19.471348 15.985286 17.135073 25.293685 -379.27263 0 346500 -379.2727 -379.2727 -4.9025123 -11.645237 -4.7721322 1.7098327 -379.2727 0 346600 -379.2727 -379.2727 2.9542722 5.2199519 5.2889236 -1.6460589 -379.2727 0 346700 -379.2727 -379.2727 2.6502105 5.0480763 0.56804648 2.3345086 -379.2727 0 346800 -379.2727 -379.2727 -0.26347419 -0.21369987 -0.23149303 -0.34522967 -379.2727 0 346900 -379.2727 -379.2727 0.025157523 -0.21888607 -0.26864089 0.56299953 -379.2727 0 347000 -379.2727 -379.2727 0.14906376 0.16070414 0.17746625 0.10902088 -379.2727 0 347100 -379.2727 -379.2727 0.00065128625 0.00052990358 0.0018621533 -0.00043819819 -379.2727 0 347200 -379.2727 -379.2727 -0.00012051092 -2.2277901e-05 -0.00018370225 -0.0001555526 -379.2727 0 347300 -379.2727 -379.2727 -4.5021441e-08 -1.1920859e-06 -8.1394079e-07 1.8709624e-06 -379.2727 0 347400 -379.2727 -379.2727 3.5359019e-09 2.4842174e-08 6.0871972e-08 -7.510644e-08 -379.2727 0 347476 -379.2727 -379.2727 1.1288933e-08 8.0749674e-09 4.591398e-09 2.1200434e-08 -379.2727 0 Loop time of 11.0307 on 1 procs for 1187 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 = -379.26842114 -379.272702079 -379.272702079 Force two-norm initial, final = 1.19954 3.53684e-11 Force max component initial, final = 1.12464 1.87016e-11 Final line search alpha, max atom move = 1 1.87016e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7082 | 8.7082 | 8.7082 | 0.0 | 78.94 Neigh | 0.90178 | 0.90178 | 0.90178 | 0.0 | 8.18 Comm | 0.38842 | 0.38842 | 0.38842 | 0.0 | 3.52 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.018744 | 0.018744 | 0.018744 | 0.0 | 0.17 Other | | 1.013 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 193 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347476 -379.14295 -379.14295 334.69935 -353.47175 64.243013 1293.3268 -379.14295 0 347500 -379.14742 -379.14742 140.70085 203.81249 -6.5306652 224.82072 -379.14742 0 347600 -379.14829 -379.14829 9.2030434 7.0487717 -21.176845 41.737204 -379.14829 0 347700 -379.14839 -379.14839 7.7016063 15.928055 9.0045158 -1.8277518 -379.14839 0 347800 -379.14839 -379.14839 -0.49819132 -0.70943673 -0.023967151 -0.76117008 -379.14839 0 347900 -379.14839 -379.14839 0.11942215 -0.075506938 -0.44313997 0.87691336 -379.14839 0 348000 -379.14839 -379.14839 -0.097782262 -0.23432719 -0.12663632 0.067616724 -379.14839 0 348100 -379.14839 -379.14839 -0.0043700699 -0.0051491513 -0.0045462889 -0.0034147696 -379.14839 0 348115 -379.14839 -379.14839 -0.00013573392 0.00020221288 0.00060844043 -0.0012178551 -379.14839 0 Loop time of 6.48875 on 1 procs for 639 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 = -379.142949382 -379.148393176 -379.148393176 Force two-norm initial, final = 1.23434 1.77594e-06 Force max component initial, final = 1.14138 1.07461e-06 Final line search alpha, max atom move = 1 1.07461e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9435 | 4.9435 | 4.9435 | 0.0 | 76.19 Neigh | 0.89525 | 0.89525 | 0.89525 | 0.0 | 13.80 Comm | 0.27857 | 0.27857 | 0.27857 | 0.0 | 4.29 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.02 Other | | 0.3697 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348115 -379.01356 -379.01356 297.91615 -434.59378 29.981954 1298.3603 -379.01356 0 348200 -379.01852 -379.01852 70.399583 90.321431 83.438936 37.438383 -379.01852 0 348300 -379.01861 -379.01861 -1.3681879 -2.5922056 1.1205945 -2.6329525 -379.01861 0 348400 -379.01863 -379.01863 -0.70881833 -3.2732481 -0.46162588 1.608419 -379.01863 0 348500 -379.01863 -379.01863 -0.033899529 0.0051244784 -0.050882713 -0.055940352 -379.01863 0 348600 -379.01863 -379.01863 -0.0035824221 -0.004331839 -0.0037076548 -0.0027077726 -379.01863 0 348700 -379.01863 -379.01863 -0.00020648181 -0.00061542323 0.00018944437 -0.00019346658 -379.01863 0 348800 -379.01863 -379.01863 -2.2198073e-05 -7.7065018e-06 -3.7360468e-05 -2.1527248e-05 -379.01863 0 348900 -379.01863 -379.01863 -2.1590225e-08 -1.017891e-07 6.3779852e-08 -2.6761425e-08 -379.01863 0 349000 -379.01863 -379.01863 -2.1725226e-08 -2.5095367e-08 8.5912307e-09 -4.8671541e-08 -379.01863 0 349013 -379.01863 -379.01863 3.7284617e-09 3.8887053e-09 2.9318625e-09 4.3648174e-09 -379.01863 0 Loop time of 8.92622 on 1 procs for 898 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 = -379.013557143 -379.018625523 -379.018625523 Force two-norm initial, final = 1.26125 1.14518e-11 Force max component initial, final = 1.1462 3.85266e-12 Final line search alpha, max atom move = 1 3.85266e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5326 | 6.5326 | 6.5326 | 0.0 | 73.18 Neigh | 1.212 | 1.212 | 1.212 | 0.0 | 13.58 Comm | 0.42023 | 0.42023 | 0.42023 | 0.0 | 4.71 Output | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.20 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.02 Other | | 0.7419 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 260 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349013 -378.88539 -378.88539 274.08334 -477.0007 51.385045 1247.8657 -378.88539 0 349100 -378.89002 -378.89002 52.232219 83.127737 42.012058 31.556863 -378.89002 0 349200 -378.89013 -378.89013 -0.099902371 -4.106699 4.369233 -0.56224105 -378.89013 0 349300 -378.89014 -378.89014 1.3243492 1.7753958 1.5345959 0.66305581 -378.89014 0 349400 -378.89014 -378.89014 1.2768156 1.4258021 0.72249662 1.6821479 -378.89014 0 349500 -378.89014 -378.89014 -0.098811021 -0.65349759 -0.18355574 0.54062027 -378.89014 0 349600 -378.89014 -378.89014 -0.013070509 -0.033061209 -0.012480393 0.006330075 -378.89014 0 349700 -378.89014 -378.89014 -0.0010613939 -0.0015328917 -0.0045734149 0.0029221249 -378.89014 0 349800 -378.89014 -378.89014 1.9371976e-07 3.5803742e-06 -3.2950871e-06 2.958722e-07 -378.89014 0 349884 -378.89014 -378.89014 1.5000522e-08 -3.7232806e-08 -5.1262152e-10 8.2746992e-08 -378.89014 0 Loop time of 8.46517 on 1 procs for 871 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 = -378.885391897 -378.890138115 -378.890138115 Force two-norm initial, final = 1.23224 8.37829e-11 Force max component initial, final = 1.1019 7.30573e-11 Final line search alpha, max atom move = 1 7.30573e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.667 | 6.667 | 6.667 | 0.0 | 78.76 Neigh | 0.88324 | 0.88324 | 0.88324 | 0.0 | 10.43 Comm | 0.24312 | 0.24312 | 0.24312 | 0.0 | 2.87 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.02 Other | | 0.6695 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 202 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349884 -378.76598 -378.76598 259.30742 -461.69506 59.413769 1180.2035 -378.76598 0 349900 -378.76928 -378.76928 -56.218077 -249.92483 4.3477517 76.922849 -378.76928 0 350000 -378.7701 -378.7701 -27.136753 -46.715992 -5.5332023 -29.161065 -378.7701 0 350100 -378.77012 -378.77012 0.4397237 1.4234311 1.3620732 -1.4663332 -378.77012 0 350200 -378.77012 -378.77012 1.4888688 0.65156741 0.76279088 3.0522481 -378.77012 0 350300 -378.77012 -378.77012 -0.067044097 0.74358154 -0.12507054 -0.81964329 -378.77012 0 350400 -378.77012 -378.77012 0.87063136 0.40134875 1.017764 1.1927813 -378.77012 0 350500 -378.77012 -378.77012 -0.22195596 -0.29420844 -0.088606783 -0.28305265 -378.77012 0 350600 -378.77012 -378.77012 -0.0059172925 -0.0068051231 -0.011189437 0.00024268244 -378.77012 0 350700 -378.77012 -378.77012 -9.816245e-05 -0.00026633841 -0.0002851333 0.00025698436 -378.77012 0 350800 -378.77012 -378.77012 -3.7545402e-06 -1.956595e-06 -6.0817366e-06 -3.2252891e-06 -378.77012 0 350839 -378.77012 -378.77012 3.2818219e-09 1.0295993e-07 1.1737488e-07 -2.1048935e-07 -378.77012 0 Loop time of 8.64226 on 1 procs for 955 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 = -378.765979542 -378.770122956 -378.770122956 Force two-norm initial, final = 1.16823 3.52131e-10 Force max component initial, final = 1.04241 1.8589e-10 Final line search alpha, max atom move = 1 1.8589e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0862 | 7.0862 | 7.0862 | 0.0 | 81.99 Neigh | 0.49846 | 0.49846 | 0.49846 | 0.0 | 5.77 Comm | 0.25963 | 0.25963 | 0.25963 | 0.0 | 3.00 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.02 Other | | 0.7955 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 114 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 : 350839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350839 -378.65988 -378.65988 188.35164 -415.88358 56.199911 924.7386 -378.65988 0 350900 -378.6631 -378.6631 134.29146 76.923935 73.983437 251.967 -378.6631 0 351000 -378.66331 -378.66331 8.3774171 1.7070442 -0.078405137 23.503612 -378.66331 0 351100 -378.66332 -378.66332 0.60752913 4.3898849 -1.5967541 -0.97054349 -378.66332 0 351200 -378.66332 -378.66332 0.3159111 -1.3135967 0.29328866 1.9680413 -378.66332 0 351300 -378.66332 -378.66332 -0.13314333 0.66318742 0.12307235 -1.1856898 -378.66332 0 351400 -378.66332 -378.66332 -0.0027114103 0.080588803 -0.1812216 0.092498567 -378.66332 0 351500 -378.66332 -378.66332 -0.0011032028 0.00651041 -0.0036032432 -0.0062167751 -378.66332 0 351596 -378.66332 -378.66332 -1.3420606e-06 3.0007622e-05 9.372499e-05 -0.00012775879 -378.66332 0 Loop time of 7.93873 on 1 procs for 757 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 = -378.659879152 -378.663321766 -378.663321766 Force two-norm initial, final = 0.941766 1.43066e-07 Force max component initial, final = 0.816962 1.12857e-07 Final line search alpha, max atom move = 1 1.12857e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6894 | 5.6894 | 5.6894 | 0.0 | 71.67 Neigh | 1.3131 | 1.3131 | 1.3131 | 0.0 | 16.54 Comm | 0.37812 | 0.37812 | 0.37812 | 0.0 | 4.76 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.02 Other | | 0.5559 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 295 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351596 -378.57251 -378.57251 176.12379 -344.86168 57.489893 815.74314 -378.57251 0 351600 -378.57296 -378.57296 -327.42515 -102.26756 -510.85226 -369.15562 -378.57296 0 351700 -378.57489 -378.57489 5.3382579 2.9973586 2.0755163 10.941899 -378.57489 0 351800 -378.57494 -378.57494 -12.636449 -15.077441 -15.341887 -7.4900189 -378.57494 0 351900 -378.57495 -378.57495 -0.043757247 -0.065985485 -0.10983785 0.044551589 -378.57495 0 352000 -378.57495 -378.57495 -0.077606081 -0.083317416 -0.042517635 -0.10698319 -378.57495 0 352100 -378.57495 -378.57495 -0.017428081 -0.016770918 -0.019899201 -0.015614124 -378.57495 0 352189 -378.57495 -378.57495 0.00074216574 0.0013725639 0.0012744368 -0.00042050345 -378.57495 0 Loop time of 5.66156 on 1 procs for 593 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 = -378.572512628 -378.574945167 -378.574945167 Force two-norm initial, final = 0.819308 3.39115e-06 Force max component initial, final = 0.720868 1.2134e-06 Final line search alpha, max atom move = 1 1.2134e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5295 | 4.5295 | 4.5295 | 0.0 | 80.00 Neigh | 0.58207 | 0.58207 | 0.58207 | 0.0 | 10.28 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 2.25 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.02 Other | | 0.421 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 121 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 : 352189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352189 -378.50553 -378.50553 65.177809 -318.06197 43.530494 470.0649 -378.50553 0 352200 -378.50625 -378.50625 269.83267 318.48836 356.88811 134.12154 -378.50625 0 352300 -378.50662 -378.50662 3.7836005 3.5968961 0.70924759 7.0446579 -378.50662 0 352400 -378.50663 -378.50663 0.60355272 -1.2878367 4.9925951 -1.8941003 -378.50663 0 352500 -378.50663 -378.50663 -0.20492529 -0.8244743 -0.85164693 1.0613454 -378.50663 0 352600 -378.50663 -378.50663 0.036409423 -0.028018406 0.32871849 -0.19147181 -378.50663 0 352700 -378.50663 -378.50663 0.26869066 0.14895919 0.45815044 0.19896236 -378.50663 0 352800 -378.50663 -378.50663 0.02443465 0.1437653 0.054952244 -0.12541359 -378.50663 0 352869 -378.50663 -378.50663 0.044061465 0.034492026 0.069886173 0.027806197 -378.50663 0 Loop time of 6.07243 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 = -378.505533836 -378.506632304 -378.506632304 Force two-norm initial, final = 0.533567 0.000103289 Force max component initial, final = 0.415495 6.17738e-05 Final line search alpha, max atom move = 1 6.17738e-05 Iterations, force evaluations = 680 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0309 | 5.0309 | 5.0309 | 0.0 | 82.85 Neigh | 0.1785 | 0.1785 | 0.1785 | 0.0 | 2.94 Comm | 0.27761 | 0.27761 | 0.27761 | 0.0 | 4.57 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.03 Other | | 0.5836 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 352869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352869 -378.45917 -378.45917 118.89731 -170.99596 68.446457 459.24144 -378.45917 0 352900 -378.45971 -378.45971 -55.868008 -60.393079 -64.98164 -42.229304 -378.45971 0 353000 -378.45977 -378.45977 -7.1638451 -17.717377 0.92780254 -4.701961 -378.45977 0 353100 -378.45977 -378.45977 -1.8712439 -2.4892306 -1.2563627 -1.8681385 -378.45977 0 353200 -378.45977 -378.45977 -0.63370551 -0.96345028 -0.046752614 -0.89091363 -378.45977 0 353300 -378.45977 -378.45977 -0.0014184281 -0.011521053 0.017760507 -0.010494739 -378.45977 0 353400 -378.45977 -378.45977 -2.4353168e-06 -1.9018926e-05 7.2969059e-06 4.4160694e-06 -378.45977 0 353500 -378.45977 -378.45977 -8.4514418e-07 4.9453682e-06 -5.2634663e-06 -2.2173344e-06 -378.45977 0 353600 -378.45977 -378.45977 4.3533987e-08 1.1636961e-07 -1.2598271e-07 1.4021505e-07 -378.45977 0 353646 -378.45977 -378.45977 -1.3545393e-09 2.7458565e-08 -1.8831052e-09 -2.9639077e-08 -378.45977 0 Loop time of 6.99508 on 1 procs for 777 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 = -378.459168476 -378.459773898 -378.459773898 Force two-norm initial, final = 0.454822 4.2065e-11 Force max component initial, final = 0.40596 2.61998e-11 Final line search alpha, max atom move = 1 2.61998e-11 Iterations, force evaluations = 777 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6435 | 5.6435 | 5.6435 | 0.0 | 80.68 Neigh | 0.39819 | 0.39819 | 0.39819 | 0.0 | 5.69 Comm | 0.36401 | 0.36401 | 0.36401 | 0.0 | 5.20 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 0.02 Other | | 0.5873 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 353646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353646 -378.43638 -378.43638 -46.538232 -90.132772 -59.542703 10.060778 -378.43638 0 353700 -378.43646 -378.43646 -2.2039914 -0.75646629 -3.224382 -2.6311259 -378.43646 0 353800 -378.43647 -378.43647 -2.2565175 -2.2146013 -1.9915204 -2.5634307 -378.43647 0 353900 -378.43647 -378.43647 0.011476379 0.033796077 -0.6291415 0.62977456 -378.43647 0 354000 -378.43647 -378.43647 -0.0026605488 0.038489937 -0.04378172 -0.002689864 -378.43647 0 354100 -378.43647 -378.43647 -0.083789198 -0.10548099 -0.010444667 -0.13544193 -378.43647 0 354200 -378.43647 -378.43647 0.0068209646 0.008065426 0.02538965 -0.012992183 -378.43647 0 354300 -378.43647 -378.43647 0.0054017228 0.0006007759 0.0061359815 0.0094684109 -378.43647 0 354388 -378.43647 -378.43647 0.00065214596 8.2816459e-05 0.00011853962 0.0017550818 -378.43647 0 Loop time of 6.34434 on 1 procs for 742 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 = -378.436384129 -378.436467639 -378.436467639 Force two-norm initial, final = 0.109254 1.71769e-06 Force max component initial, final = 0.0796843 1.55158e-06 Final line search alpha, max atom move = 1 1.55158e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1809 | 5.1809 | 5.1809 | 0.0 | 81.66 Neigh | 0.084374 | 0.084374 | 0.084374 | 0.0 | 1.33 Comm | 0.22584 | 0.22584 | 0.22584 | 0.0 | 3.56 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.03408 | 0.03408 | 0.03408 | 0.0 | 0.54 Other | | 0.8189 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 354388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354388 -378.43687 -378.43687 25.796494 31.45448 56.552749 -10.617746 -378.43687 0 354400 -378.43688 -378.43688 -2.5878041 4.1135297 2.0067412 -13.883683 -378.43688 0 354500 -378.43688 -378.43688 -1.0526146 -1.3778493 0.94137464 -2.7213692 -378.43688 0 354600 -378.43688 -378.43688 -0.80067306 -0.3161777 -1.0361256 -1.0497159 -378.43688 0 354700 -378.43688 -378.43688 -0.18679693 -0.53748462 -0.23266443 0.20975826 -378.43688 0 354800 -378.43688 -378.43688 0.00063954623 -0.0045493565 0.0030222575 0.0034457377 -378.43688 0 354900 -378.43688 -378.43688 0.00072524985 0.00063359999 0.00092134703 0.00062080254 -378.43688 0 355000 -378.43688 -378.43688 4.3685282e-06 1.6533356e-05 3.9811158e-06 -7.4088867e-06 -378.43688 0 355100 -378.43688 -378.43688 1.5643473e-08 1.0443721e-07 2.6864178e-07 -3.2614857e-07 -378.43688 0 355182 -378.43688 -378.43688 6.6454379e-10 -1.2315732e-09 8.295648e-10 2.3956398e-09 -378.43688 0 Loop time of 6.715 on 1 procs for 794 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 = -378.436870822 -378.436881361 -378.436881361 Force two-norm initial, final = 0.0602634 6.0692e-12 Force max component initial, final = 0.0499956 2.11793e-12 Final line search alpha, max atom move = 1 2.11793e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0106 | 6.0106 | 6.0106 | 0.0 | 89.51 Neigh | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.37 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 1.64 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.02 Other | | 0.5675 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 355182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355182 -378.46181 -378.46181 -70.4461 47.50211 4.3576227 -263.19803 -378.46181 0 355200 -378.462 -378.462 -40.036647 -72.203302 -83.139769 35.233129 -378.462 0 355300 -378.46203 -378.46203 0.21233669 2.0748989 -3.593625 2.1557362 -378.46203 0 355400 -378.46204 -378.46204 0.78886514 1.0771862 1.0717627 0.2176465 -378.46204 0 355500 -378.46204 -378.46204 0.00013406979 0.01547445 -0.0020629148 -0.013009326 -378.46204 0 355600 -378.46204 -378.46204 0.0029432137 -0.005844121 0.014244915 0.00042884726 -378.46204 0 355700 -378.46204 -378.46204 -1.2555945e-05 -3.0226282e-05 -2.0958488e-05 1.3516934e-05 -378.46204 0 355800 -378.46204 -378.46204 1.268906e-06 -3.9710931e-06 3.9487072e-06 3.829104e-06 -378.46204 0 355891 -378.46204 -378.46204 9.9690478e-09 1.493312e-08 1.2852316e-08 2.1217075e-09 -378.46204 0 Loop time of 6.23861 on 1 procs for 709 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 = -378.46181374 -378.462035305 -378.462035305 Force two-norm initial, final = 0.248333 2.8855e-11 Force max component initial, final = 0.232685 1.32009e-11 Final line search alpha, max atom move = 1 1.32009e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9792 | 4.9792 | 4.9792 | 0.0 | 79.81 Neigh | 0.34592 | 0.34592 | 0.34592 | 0.0 | 5.54 Comm | 0.24259 | 0.24259 | 0.24259 | 0.0 | 3.89 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.034075 | 0.034075 | 0.034075 | 0.0 | 0.55 Other | | 0.6365 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 355891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355891 -378.51144 -378.51144 -96.256325 196.76324 -0.76925769 -484.76295 -378.51144 0 355900 -378.5119 -378.5119 107.34833 121.50457 81.994825 118.54561 -378.5119 0 356000 -378.51214 -378.51214 7.0384765 6.900543 7.4585874 6.7562991 -378.51214 0 356100 -378.51215 -378.51215 -0.98369692 -1.2079172 -0.22364056 -1.519533 -378.51215 0 356200 -378.51215 -378.51215 -0.21515752 -0.29783513 0.31359452 -0.66123195 -378.51215 0 356300 -378.51215 -378.51215 -0.12207754 0.035152737 -0.27785789 -0.12352748 -378.51215 0 356400 -378.51215 -378.51215 -0.00030061329 -1.0416948e-06 -0.00039547447 -0.0005053237 -378.51215 0 356493 -378.51215 -378.51215 8.4295985e-05 -0.00013761442 7.5985118e-05 0.00031451725 -378.51215 0 Loop time of 5.43063 on 1 procs for 602 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.511439892 -378.512147543 -378.512147543 Force two-norm initial, final = 0.481405 3.75262e-07 Force max component initial, final = 0.428535 2.7805e-07 Final line search alpha, max atom move = 1 2.7805e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6314 | 4.6314 | 4.6314 | 0.0 | 85.28 Neigh | 0.3283 | 0.3283 | 0.3283 | 0.0 | 6.05 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 2.28 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.32 Other | | 0.3291 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 356493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356493 -378.58308 -378.58308 -138.08771 322.11231 -43.327389 -693.04804 -378.58308 0 356500 -378.58401 -378.58401 -98.99958 -123.47063 -44.969036 -128.55908 -378.58401 0 356600 -378.58452 -378.58452 -2.6411116 -0.19309809 2.3441831 -10.07442 -378.58452 0 356700 -378.58453 -378.58453 1.2052339 4.3138688 -1.1897873 0.49162014 -378.58453 0 356800 -378.58453 -378.58453 0.40344284 0.39653472 0.69063389 0.12315993 -378.58453 0 356900 -378.58453 -378.58453 -0.011424692 0.0068385591 0.0036562132 -0.044768849 -378.58453 0 357000 -378.58453 -378.58453 -0.01010842 0.0052372274 -0.040539079 0.0049765919 -378.58453 0 357100 -378.58453 -378.58453 0.00035384684 0.00040488535 0.0002035629 0.00045309227 -378.58453 0 357144 -378.58453 -378.58453 2.2306678e-05 0.00034235846 7.8681291e-05 -0.00035411971 -378.58453 0 Loop time of 5.90277 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 = -378.583078809 -378.584534273 -378.584534273 Force two-norm initial, final = 0.702789 4.61381e-07 Force max component initial, final = 0.612601 3.13037e-07 Final line search alpha, max atom move = 1 3.13037e-07 Iterations, force evaluations = 651 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6243 | 4.6243 | 4.6243 | 0.0 | 78.34 Neigh | 0.33183 | 0.33183 | 0.33183 | 0.0 | 5.62 Comm | 0.27401 | 0.27401 | 0.27401 | 0.0 | 4.64 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.30 Other | | 0.6548 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 357144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357144 -378.67495 -378.67495 -270.48473 200.76329 -61.238853 -950.97864 -378.67495 0 357200 -378.67739 -378.67739 -2.9775811 36.360534 14.692069 -59.985346 -378.67739 0 357300 -378.67757 -378.67757 8.4191143 4.3866909 8.0107501 12.859902 -378.67757 0 357400 -378.67757 -378.67757 3.6543184 5.7185361 2.6661378 2.5782813 -378.67757 0 357500 -378.67757 -378.67757 -1.1500722 -5.1082328 1.0143076 0.64370854 -378.67757 0 357600 -378.67757 -378.67757 0.035600073 0.1003669 0.0298785 -0.023445183 -378.67757 0 357700 -378.67757 -378.67757 -0.00010814556 -0.00036851642 -3.0948332e-05 7.5028088e-05 -378.67757 0 357766 -378.67757 -378.67757 0.00024160288 8.8409814e-05 0.00030619427 0.00033020455 -378.67757 0 Loop time of 5.78249 on 1 procs for 622 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.674951879 -378.677572819 -378.677572819 Force two-norm initial, final = 0.896144 4.0635e-07 Force max component initial, final = 0.840473 2.91845e-07 Final line search alpha, max atom move = 1 2.91845e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8319 | 4.8319 | 4.8319 | 0.0 | 83.56 Neigh | 0.44542 | 0.44542 | 0.44542 | 0.0 | 7.70 Comm | 0.17217 | 0.17217 | 0.17217 | 0.0 | 2.98 Output | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.29 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.02 Other | | 0.315 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 98 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 : 357766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357766 -378.78539 -378.78539 -256.61677 378.72975 -61.724539 -1086.8555 -378.78539 0 357800 -378.78853 -378.78853 -20.885554 -101.67837 103.97168 -64.949968 -378.78853 0 357900 -378.78884 -378.78884 -39.437937 -61.35934 -60.430622 3.4761514 -378.78884 0 358000 -378.78889 -378.78889 -1.0388472 -17.303574 5.4358056 8.7512272 -378.78889 0 358100 -378.78889 -378.78889 -2.5233089 -1.658471 -2.5657946 -3.3456612 -378.78889 0 358200 -378.78889 -378.78889 0.17444712 0.15794376 0.20676378 0.15863382 -378.78889 0 358300 -378.78889 -378.78889 0.00029992875 2.5418759e-05 0.00077261969 0.00010174778 -378.78889 0 358321 -378.78889 -378.78889 0.00015174724 -0.00012385107 0.00057417614 4.9166471e-06 -378.78889 0 Loop time of 5.51816 on 1 procs for 555 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 = -378.785388964 -378.78889366 -378.78889366 Force two-norm initial, final = 1.05828 5.55353e-07 Force max component initial, final = 0.960321 5.07245e-07 Final line search alpha, max atom move = 1 5.07245e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1426 | 4.1426 | 4.1426 | 0.0 | 75.07 Neigh | 0.63059 | 0.63059 | 0.63059 | 0.0 | 11.43 Comm | 0.25672 | 0.25672 | 0.25672 | 0.0 | 4.65 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.03 Other | | 0.4866 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358321 -378.90874 -378.90874 -254.09902 430.02774 -53.20577 -1139.119 -378.90874 0 358400 -378.91276 -378.91276 -23.421364 -1.7790951 7.2571712 -75.742167 -378.91276 0 358500 -378.91289 -378.91289 28.25808 34.888588 33.367746 16.517905 -378.91289 0 358600 -378.9129 -378.9129 -6.0166424 -8.5328225 -5.4659526 -4.051152 -378.9129 0 358700 -378.9129 -378.9129 0.021510247 0.075952552 0.1786662 -0.19008801 -378.9129 0 358800 -378.9129 -378.9129 0.055187145 0.019843507 0.085313873 0.060404056 -378.9129 0 358900 -378.9129 -378.9129 -0.015106184 -0.032482885 -0.013915963 0.0010802953 -378.9129 0 359000 -378.9129 -378.9129 0.00012247207 0.00060392002 -0.00020050552 -3.5998289e-05 -378.9129 0 359100 -378.9129 -378.9129 8.5715725e-08 6.8558069e-08 1.1159444e-07 7.6994669e-08 -378.9129 0 359200 -378.9129 -378.9129 -2.3203477e-08 -4.522916e-08 -2.7834394e-08 3.4531223e-09 -378.9129 0 359208 -378.9129 -378.9129 8.8672563e-09 1.801799e-08 1.7210066e-08 -8.6262871e-09 -378.9129 0 Loop time of 8.57706 on 1 procs for 887 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 = -378.908735609 -378.912904716 -378.912904716 Force two-norm initial, final = 1.1223 2.75493e-11 Force max component initial, final = 1.00625 1.59085e-11 Final line search alpha, max atom move = 1 1.59085e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6114 | 6.6114 | 6.6114 | 0.0 | 77.08 Neigh | 0.90588 | 0.90588 | 0.90588 | 0.0 | 10.56 Comm | 0.35988 | 0.35988 | 0.35988 | 0.0 | 4.20 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 0.02 Other | | 0.6975 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 204 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359208 -379.04045 -379.04045 -267.64128 435.20813 -46.687357 -1191.4446 -379.04045 0 359300 -379.045 -379.045 -18.10373 6.0625297 -20.189954 -40.183766 -379.045 0 359400 -379.04515 -379.04515 1.4550884 6.2702052 1.2549404 -3.1598806 -379.04515 0 359500 -379.04516 -379.04516 -2.3428136 -1.2199444 -2.960578 -2.8479184 -379.04516 0 359600 -379.04516 -379.04516 -0.6256919 1.8766564 -0.51503739 -3.2386947 -379.04516 0 359700 -379.04516 -379.04516 -0.19398933 -0.25653569 -0.30196238 -0.023469926 -379.04516 0 359800 -379.04516 -379.04516 -0.12226606 -0.42008698 0.021749668 0.031539131 -379.04516 0 359900 -379.04516 -379.04516 -0.036592216 -0.082890798 0.016879065 -0.043764916 -379.04516 0 359962 -379.04516 -379.04516 0.00017750183 -0.00073421312 0.0010741063 0.00019261231 -379.04516 0 Loop time of 7.20407 on 1 procs for 754 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 = -379.040448043 -379.045156373 -379.045156373 Force two-norm initial, final = 1.16973 3.4745e-06 Force max component initial, final = 1.05218 9.48397e-07 Final line search alpha, max atom move = 1 9.48397e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8592 | 5.8592 | 5.8592 | 0.0 | 81.33 Neigh | 0.6634 | 0.6634 | 0.6634 | 0.0 | 9.21 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 2.34 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.017952 | 0.017952 | 0.017952 | 0.0 | 0.25 Other | | 0.4948 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 169 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359962 -379.17263 -379.17263 -241.27171 472.25072 -26.291257 -1169.7746 -379.17263 0 360000 -379.17678 -379.17678 -73.078581 -71.962937 -38.409503 -108.8633 -379.17678 0 360100 -379.17737 -379.17737 21.485165 10.405383 2.4760811 51.574031 -379.17737 0 360200 -379.1774 -379.1774 0.52538201 2.4861077 4.4279135 -5.3378752 -379.1774 0 360300 -379.17741 -379.17741 1.0311767 5.0122886 1.5448741 -3.4636326 -379.17741 0 360400 -379.17741 -379.17741 -0.04044783 0.11666891 -0.00097403987 -0.23703836 -379.17741 0 360500 -379.17741 -379.17741 -0.18756988 0.016880353 -0.23791494 -0.34167507 -379.17741 0 360544 -379.17741 -379.17741 -0.013198334 -0.054567952 -0.047224811 0.062197762 -379.17741 0 Loop time of 5.89864 on 1 procs for 582 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 = -379.172633445 -379.177406705 -379.177406705 Force two-norm initial, final = 1.16222 8.46608e-05 Force max component initial, final = 1.03275 5.49226e-05 Final line search alpha, max atom move = 1 5.49226e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3752 | 4.3752 | 4.3752 | 0.0 | 74.17 Neigh | 0.8209 | 0.8209 | 0.8209 | 0.0 | 13.92 Comm | 0.22968 | 0.22968 | 0.22968 | 0.0 | 3.89 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.017591 | 0.017591 | 0.017591 | 0.0 | 0.30 Other | | 0.455 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360544 -379.29651 -379.29651 -175.03414 433.13804 67.523349 -1025.7638 -379.29651 0 360600 -379.30036 -379.30036 -56.713266 10.380543 -64.556913 -115.96343 -379.30036 0 360700 -379.30071 -379.30071 9.609496 -3.2052304 26.208721 5.8249974 -379.30071 0 360800 -379.30073 -379.30073 -2.2588828 -1.9609545 -3.2000204 -1.6156736 -379.30073 0 360900 -379.30073 -379.30073 0.60129382 -0.5929809 2.0140873 0.38277502 -379.30073 0 361000 -379.30073 -379.30073 0.04140047 -0.29126662 0.20990121 0.20556683 -379.30073 0 361100 -379.30073 -379.30073 0.031743189 0.039604204 0.046169086 0.0094562755 -379.30073 0 361200 -379.30073 -379.30073 -0.025387333 -0.027529514 -0.035960966 -0.012671517 -379.30073 0 361253 -379.30073 -379.30073 -1.2500795e-06 0.00028176677 4.6165603e-05 -0.00033168262 -379.30073 0 Loop time of 7.01533 on 1 procs for 709 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 = -379.296505332 -379.300731407 -379.300731407 Force two-norm initial, final = 1.03105 7.23791e-07 Force max component initial, final = 0.905358 2.92806e-07 Final line search alpha, max atom move = 1 2.92806e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3125 | 5.3125 | 5.3125 | 0.0 | 75.73 Neigh | 0.79158 | 0.79158 | 0.79158 | 0.0 | 11.28 Comm | 0.2855 | 0.2855 | 0.2855 | 0.0 | 4.07 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.25 Other | | 0.6076 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 196 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361253 -379.40271 -379.40271 -140.75922 338.27099 102.27868 -862.82733 -379.40271 0 361300 -379.40532 -379.40532 145.73493 212.26813 133.35586 91.580815 -379.40532 0 361400 -379.40549 -379.40549 16.156087 25.559315 20.550446 2.3585017 -379.40549 0 361500 -379.40552 -379.40552 1.1674743 2.2981891 1.2097817 -0.0055479401 -379.40552 0 361600 -379.40552 -379.40552 -0.16638889 2.4741747 -0.68917993 -2.2841614 -379.40552 0 361700 -379.40552 -379.40552 0.22922731 0.29299986 -0.63547352 1.0301556 -379.40552 0 361800 -379.40552 -379.40552 0.012168938 0.061541995 0.0054274447 -0.030462626 -379.40552 0 361900 -379.40552 -379.40552 0.0082680427 -0.0054683998 0.011921694 0.018350834 -379.40552 0 361958 -379.40552 -379.40552 -0.00020713224 -0.00022863621 -0.00015250144 -0.00024025907 -379.40552 0 Loop time of 6.99001 on 1 procs for 705 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.402711055 -379.405519995 -379.405519995 Force two-norm initial, final = 0.863536 1.90366e-06 Force max component initial, final = 0.761353 3.89857e-07 Final line search alpha, max atom move = 1 3.89857e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0712 | 5.0712 | 5.0712 | 0.0 | 72.55 Neigh | 0.9539 | 0.9539 | 0.9539 | 0.0 | 13.65 Comm | 0.3351 | 0.3351 | 0.3351 | 0.0 | 4.79 Output | 0.016568 | 0.016568 | 0.016568 | 0.0 | 0.24 Modify | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.25 Other | | 0.5954 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 204 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361958 -379.48066 -379.48066 -89.136204 206.24113 144.90654 -618.55628 -379.48066 0 362000 -379.48207 -379.48207 -6.2782692 -5.6704746 -6.1450705 -7.0192624 -379.48207 0 362100 -379.48216 -379.48216 3.4621841 4.310444 2.7373809 3.3387272 -379.48216 0 362200 -379.48216 -379.48216 2.4604229 2.9670446 2.9852739 1.4289502 -379.48216 0 362300 -379.48216 -379.48216 0.16955948 0.67526291 -0.059836239 -0.10674824 -379.48216 0 362400 -379.48216 -379.48216 -0.040082473 -0.054356225 -0.027544199 -0.038346995 -379.48216 0 362435 -379.48216 -379.48216 0.00090770257 -0.019271512 0.0050852765 0.016909343 -379.48216 0 Loop time of 4.64458 on 1 procs for 477 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 = -379.48066327 -379.482163448 -379.482163448 Force two-norm initial, final = 0.620466 2.43197e-05 Force max component initial, final = 0.545741 1.69994e-05 Final line search alpha, max atom move = 1 1.69994e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5924 | 3.5924 | 3.5924 | 0.0 | 77.35 Neigh | 0.39146 | 0.39146 | 0.39146 | 0.0 | 8.43 Comm | 0.23453 | 0.23453 | 0.23453 | 0.0 | 5.05 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.017358 | 0.017358 | 0.017358 | 0.0 | 0.37 Other | | 0.4086 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362435 -379.5241 -379.5241 -98.717132 25.751529 103.97168 -425.8746 -379.5241 0 362500 -379.52467 -379.52467 6.6909028 -19.97989 -13.441388 53.493987 -379.52467 0 362600 -379.5247 -379.5247 -3.1068808 -0.13801244 -7.7962006 -1.3864295 -379.5247 0 362700 -379.5247 -379.5247 -0.21934675 -0.51095062 1.0768589 -1.2239485 -379.5247 0 362800 -379.5247 -379.5247 0.077820205 0.062820121 0.08707489 0.083565604 -379.5247 0 362900 -379.5247 -379.5247 0.0013917123 0.0017921128 0.0001560946 0.0022269296 -379.5247 0 363000 -379.5247 -379.5247 1.1528171e-05 7.3358354e-06 -7.5241564e-06 3.4772836e-05 -379.5247 0 363076 -379.5247 -379.5247 6.2558533e-08 3.5566776e-08 1.5197083e-07 1.3799368e-10 -379.5247 0 Loop time of 5.92761 on 1 procs for 641 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52410116 -379.524700541 -379.524700541 Force two-norm initial, final = 0.404543 4.35023e-10 Force max component initial, final = 0.375711 1.34054e-10 Final line search alpha, max atom move = 1 1.34054e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9412 | 4.9412 | 4.9412 | 0.0 | 83.36 Neigh | 0.41853 | 0.41853 | 0.41853 | 0.0 | 7.06 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 2.64 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.30 Other | | 0.3934 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 363076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363076 -379.53184 -379.53184 -13.544426 -123.26782 140.07583 -57.441283 -379.53184 0 363100 -379.53191 -379.53191 26.013138 26.663114 12.476399 38.899902 -379.53191 0 363200 -379.53193 -379.53193 0.56631204 -0.0041632587 0.0055908314 1.6975086 -379.53193 0 363300 -379.53193 -379.53193 0.073952356 1.2308012 -0.50598119 -0.50296292 -379.53193 0 363400 -379.53193 -379.53193 -0.0097284769 -0.0097320871 0.056827061 -0.076280405 -379.53193 0 363500 -379.53193 -379.53193 -0.0010794898 -0.011677451 0.015697768 -0.0072587866 -379.53193 0 363578 -379.53193 -379.53193 0.00043295337 3.5800859e-05 0.00086700257 0.00039605668 -379.53193 0 Loop time of 4.48461 on 1 procs for 502 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 = -379.531838856 -379.531930677 -379.531930677 Force two-norm initial, final = 0.176047 8.47913e-07 Force max component initial, final = 0.123567 7.64752e-07 Final line search alpha, max atom move = 1 7.64752e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.847 | 3.847 | 3.847 | 0.0 | 85.78 Neigh | 0.16668 | 0.16668 | 0.16668 | 0.0 | 3.72 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 3.24 Output | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.37 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.03 Other | | 0.308 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363578 -379.50418 -379.50418 72.390545 -287.08896 197.8143 306.44629 -379.50418 0 363600 -379.50446 -379.50446 59.432179 52.800746 46.354391 79.1414 -379.50446 0 363700 -379.5045 -379.5045 -2.1382929 -6.6967981 -1.4091613 1.6910807 -379.5045 0 363800 -379.5045 -379.5045 0.11422541 0.16076143 0.058019107 0.12389569 -379.5045 0 363900 -379.5045 -379.5045 -0.12095452 -0.039922089 -0.11780816 -0.20513332 -379.5045 0 364000 -379.5045 -379.5045 -0.010107692 -0.024918449 0.0023527836 -0.0077574092 -379.5045 0 364095 -379.5045 -379.5045 0.00013735326 0.0001195477 7.7861896e-05 0.00021465018 -379.5045 0 Loop time of 4.65245 on 1 procs for 517 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 = -379.504182201 -379.504500908 -379.504500908 Force two-norm initial, final = 0.417171 3.65813e-07 Force max component initial, final = 0.270326 1.89339e-07 Final line search alpha, max atom move = 1 1.89339e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8994 | 3.8994 | 3.8994 | 0.0 | 83.81 Neigh | 0.20407 | 0.20407 | 0.20407 | 0.0 | 4.39 Comm | 0.23785 | 0.23785 | 0.23785 | 0.0 | 5.11 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.03 Other | | 0.3097 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364095 -379.44528 -379.44528 225.55104 -339.52887 240.7138 775.4682 -379.44528 0 364100 -379.44608 -379.44608 -82.304787 -364.4041 193.44095 -75.951205 -379.44608 0 364200 -379.4468 -379.4468 47.283476 48.280664 79.291896 14.277869 -379.4468 0 364300 -379.44683 -379.44683 3.4259556 4.7980806 1.8810803 3.5987058 -379.44683 0 364400 -379.44684 -379.44684 1.4161851 3.4778178 3.4871661 -2.7164286 -379.44684 0 364500 -379.44684 -379.44684 0.45647674 1.9337798 -0.64039565 0.076046097 -379.44684 0 364600 -379.44684 -379.44684 -0.13692138 0.088878953 -0.38998611 -0.109657 -379.44684 0 364700 -379.44684 -379.44684 -0.024426557 -0.0078243984 -0.049099011 -0.016356261 -379.44684 0 364798 -379.44684 -379.44684 -0.006618641 0.0038944917 -0.010795255 -0.01295516 -379.44684 0 Loop time of 6.82921 on 1 procs for 703 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.445283095 -379.446836748 -379.446836748 Force two-norm initial, final = 0.794457 1.99865e-05 Force max component initial, final = 0.684104 1.14277e-05 Final line search alpha, max atom move = 1 1.14277e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2397 | 5.2397 | 5.2397 | 0.0 | 76.72 Neigh | 0.7586 | 0.7586 | 0.7586 | 0.0 | 11.11 Comm | 0.30161 | 0.30161 | 0.30161 | 0.0 | 4.42 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.02 Other | | 0.5274 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364798 -379.36511 -379.36511 196.21826 -528.85327 203.96324 913.54482 -379.36511 0 364800 -379.36537 -379.36537 163.85824 290.06642 168.92218 32.586112 -379.36537 0 364900 -379.36744 -379.36744 -10.844015 15.50778 6.8612779 -54.901102 -379.36744 0 365000 -379.36747 -379.36747 1.7664017 0.20576228 0.26819476 4.8252479 -379.36747 0 365100 -379.36747 -379.36747 -0.80044103 -0.07200016 -0.16936492 -2.159958 -379.36747 0 365200 -379.36748 -379.36748 0.25202745 0.30768442 0.012586796 0.43581112 -379.36748 0 365300 -379.36748 -379.36748 0.0021842683 0.0047645094 0.011793033 -0.010004737 -379.36748 0 365384 -379.36748 -379.36748 0.0015716492 0.0040669662 0.00043097361 0.0002170077 -379.36748 0 Loop time of 6.04811 on 1 procs for 586 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 = -379.365105052 -379.367475231 -379.367475231 Force two-norm initial, final = 0.973196 4.29338e-06 Force max component initial, final = 0.806053 3.59009e-06 Final line search alpha, max atom move = 1 3.59009e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3522 | 4.3522 | 4.3522 | 0.0 | 71.96 Neigh | 1.0537 | 1.0537 | 1.0537 | 0.0 | 17.42 Comm | 0.20381 | 0.20381 | 0.20381 | 0.0 | 3.37 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.033869 | 0.033869 | 0.033869 | 0.0 | 0.56 Other | | 0.4042 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 212 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365384 -379.30088 -379.30088 146.63617 1.277487 -166.32947 604.9605 -379.30088 0 365400 -379.30192 -379.30192 -20.407728 -19.328748 -53.645476 11.751039 -379.30192 0 365500 -379.3021 -379.3021 -1.1759087 -1.3622752 -1.1145408 -1.0509101 -379.3021 0 365600 -379.3021 -379.3021 -1.7419732 -1.7906238 -1.9734445 -1.4618513 -379.3021 0 365700 -379.3021 -379.3021 -0.10933223 -0.21366879 -0.067773697 -0.046554195 -379.3021 0 365800 -379.3021 -379.3021 8.1294611e-05 0.0001579914 1.0896423e-05 7.4996006e-05 -379.3021 0 365900 -379.3021 -379.3021 -5.7382322e-08 -2.0795271e-07 -1.6586427e-07 2.0167001e-07 -379.3021 0 365909 -379.3021 -379.3021 8.8354109e-07 1.0673568e-06 1.0798313e-06 5.0343516e-07 -379.3021 0 Loop time of 4.89471 on 1 procs for 525 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 = -379.300875288 -379.302100575 -379.302100575 Force two-norm initial, final = 0.580932 1.62097e-09 Force max component initial, final = 0.533881 9.53149e-10 Final line search alpha, max atom move = 1 9.53149e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0512 | 4.0512 | 4.0512 | 0.0 | 82.77 Neigh | 0.34184 | 0.34184 | 0.34184 | 0.0 | 6.98 Comm | 0.15487 | 0.15487 | 0.15487 | 0.0 | 3.16 Output | 0.016558 | 0.016558 | 0.016558 | 0.0 | 0.34 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.02 Other | | 0.329 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 365909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365909 -379.19788 -379.19788 143.99567 -534.06679 205.59972 760.45408 -379.19788 0 366000 -379.20068 -379.20068 63.518655 73.576251 62.669335 54.310378 -379.20068 0 366100 -379.20077 -379.20077 2.2194512 2.0915826 1.376387 3.1903841 -379.20077 0 366200 -379.20077 -379.20077 0.36334111 0.63468836 0.37889637 0.076438611 -379.20077 0 366300 -379.20077 -379.20077 0.1082503 0.14136271 0.044031863 0.13935633 -379.20077 0 366400 -379.20077 -379.20077 0.0016251458 -0.0063713992 -0.0023334405 0.013580277 -379.20077 0 366500 -379.20077 -379.20077 1.650909e-05 2.3028492e-05 1.5725322e-05 1.0773455e-05 -379.20077 0 366600 -379.20077 -379.20077 7.1298004e-06 -9.3056489e-06 9.2664196e-06 2.1428631e-05 -379.20077 0 366610 -379.20077 -379.20077 6.2956253e-06 6.1544776e-06 8.720365e-06 4.0120334e-06 -379.20077 0 Loop time of 6.91894 on 1 procs for 701 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 = -379.197877664 -379.200772277 -379.200772277 Force two-norm initial, final = 0.882238 1.0091e-08 Force max component initial, final = 0.671186 7.69701e-09 Final line search alpha, max atom move = 1 7.69701e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3418 | 5.3418 | 5.3418 | 0.0 | 77.21 Neigh | 0.8787 | 0.8787 | 0.8787 | 0.0 | 12.70 Comm | 0.23296 | 0.23296 | 0.23296 | 0.0 | 3.37 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.017885 | 0.017885 | 0.017885 | 0.0 | 0.26 Other | | 0.4472 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366610 -379.095 -379.095 100.64005 -563.04802 93.277101 771.69107 -379.095 0 366700 -379.09758 -379.09758 -63.645348 -26.131513 -122.66372 -42.140809 -379.09758 0 366800 -379.09763 -379.09763 1.1335011 1.3308198 1.0445128 1.0251707 -379.09763 0 366900 -379.09764 -379.09764 -0.050270581 0.21963021 -0.78524702 0.41480506 -379.09764 0 367000 -379.09764 -379.09764 0.35138179 0.28658203 0.38363969 0.38392364 -379.09764 0 367100 -379.09764 -379.09764 0.016172081 -0.001499519 -0.001563907 0.051579668 -379.09764 0 367155 -379.09764 -379.09764 0.043657222 0.032515908 0.05731385 0.041141908 -379.09764 0 Loop time of 5.16649 on 1 procs for 545 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 = -379.094998663 -379.097637161 -379.097637161 Force two-norm initial, final = 0.889537 8.24174e-05 Force max component initial, final = 0.681227 5.05949e-05 Final line search alpha, max atom move = 1 5.05949e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1901 | 4.1901 | 4.1901 | 0.0 | 81.10 Neigh | 0.47567 | 0.47567 | 0.47567 | 0.0 | 9.21 Comm | 0.21784 | 0.21784 | 0.21784 | 0.0 | 4.22 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.02 Other | | 0.2815 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 367155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367155 -378.99671 -378.99671 188.76967 -540.73131 174.94949 932.09083 -378.99671 0 367200 -378.99921 -378.99921 -100.00285 -110.91302 1.2162996 -190.31182 -378.99921 0 367300 -378.99949 -378.99949 -12.304939 1.5046307 -70.884301 32.464854 -378.99949 0 367400 -378.9995 -378.9995 -0.042997707 -0.66366278 0.44308964 0.091580021 -378.9995 0 367500 -378.9995 -378.9995 0.82971035 0.9627207 0.63748215 0.88892821 -378.9995 0 367600 -378.9995 -378.9995 0.060450074 0.13511211 -0.010309102 0.056547214 -378.9995 0 367700 -378.9995 -378.9995 0.0091652407 0.013267493 0.0044796224 0.0097486063 -378.9995 0 367800 -378.9995 -378.9995 0.0010180621 0.00027241179 0.00039563466 0.0023861399 -378.9995 0 367900 -378.9995 -378.9995 -1.6230598e-06 1.562972e-05 5.7983387e-06 -2.6297238e-05 -378.9995 0 368000 -378.9995 -378.9995 -1.9901978e-08 -1.2007426e-08 -4.2055662e-08 -5.6428458e-09 -378.9995 0 368020 -378.9995 -378.9995 1.5984303e-09 1.5769416e-09 1.6852775e-09 1.5330718e-09 -378.9995 0 Loop time of 7.84656 on 1 procs for 865 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 = -378.996711258 -378.99949967 -378.99949967 Force two-norm initial, final = 0.999659 3.75198e-12 Force max component initial, final = 0.822904 1.48796e-12 Final line search alpha, max atom move = 1 1.48796e-12 Iterations, force evaluations = 865 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1826 | 6.1826 | 6.1826 | 0.0 | 78.79 Neigh | 0.41134 | 0.41134 | 0.41134 | 0.0 | 5.24 Comm | 0.40674 | 0.40674 | 0.40674 | 0.0 | 5.18 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.018782 | 0.018782 | 0.018782 | 0.0 | 0.24 Other | | 0.8267 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 368020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368020 -378.90987 -378.90987 193.80375 -419.14719 163.11267 837.44578 -378.90987 0 368100 -378.91244 -378.91244 -14.914533 -17.196778 -9.8666104 -17.68021 -378.91244 0 368200 -378.91253 -378.91253 -6.2233256 -8.2079566 -12.208619 1.7465989 -378.91253 0 368300 -378.91253 -378.91253 -2.1424332 -3.8681443 -1.6756236 -0.88353165 -378.91253 0 368400 -378.91253 -378.91253 -0.25392723 -0.68508986 0.18241308 -0.2591049 -378.91253 0 368500 -378.91253 -378.91253 0.062429076 0.12558143 0.098059354 -0.036353556 -378.91253 0 368544 -378.91253 -378.91253 0.0024010944 0.0026793421 0.0054805597 -0.00095661852 -378.91253 0 Loop time of 4.89717 on 1 procs for 524 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 = -378.909874032 -378.912532602 -378.912532602 Force two-norm initial, final = 0.872051 8.45071e-06 Force max component initial, final = 0.739484 4.8403e-06 Final line search alpha, max atom move = 1 4.8403e-06 Iterations, force evaluations = 524 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0126 | 4.0126 | 4.0126 | 0.0 | 81.94 Neigh | 0.40146 | 0.40146 | 0.40146 | 0.0 | 8.20 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 2.38 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.02 Other | | 0.3653 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 368544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368544 -378.84029 -378.84029 90.665129 -336.86506 120.54633 488.31411 -378.84029 0 368600 -378.84147 -378.84147 -14.433354 -9.1304139 -21.498596 -12.671054 -378.84147 0 368700 -378.84152 -378.84152 0.11018243 0.16461028 0.63195307 -0.46601605 -378.84152 0 368800 -378.84152 -378.84152 -0.73098235 0.43224185 -1.1830647 -1.4421242 -378.84152 0 368900 -378.84152 -378.84152 0.18030258 0.206783 0.17374047 0.16038427 -378.84152 0 369000 -378.84152 -378.84152 0.3442155 0.15547819 0.51068593 0.36648238 -378.84152 0 369100 -378.84152 -378.84152 8.5940613e-05 7.1323103e-05 0.00011462163 7.1877106e-05 -378.84152 0 369200 -378.84152 -378.84152 -1.0875108e-07 -1.3431045e-07 -9.1160905e-08 -1.0078188e-07 -378.84152 0 369300 -378.84152 -378.84152 8.0999067e-09 6.2608346e-10 1.8572955e-08 5.1006813e-09 -378.84152 0 369307 -378.84152 -378.84152 5.5908964e-09 7.6538725e-10 1.2586639e-08 3.4206623e-09 -378.84152 0 Loop time of 6.99181 on 1 procs for 763 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 = -378.840294627 -378.841523239 -378.841523239 Force two-norm initial, final = 0.565955 1.24696e-11 Force max component initial, final = 0.431307 1.11176e-11 Final line search alpha, max atom move = 1 1.11176e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8332 | 5.8332 | 5.8332 | 0.0 | 83.43 Neigh | 0.47118 | 0.47118 | 0.47118 | 0.0 | 6.74 Comm | 0.18207 | 0.18207 | 0.18207 | 0.0 | 2.60 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.02 Other | | 0.5034 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 369307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369307 -378.78817 -378.78817 79.65659 -281.70599 90.394342 430.28142 -378.78817 0 369400 -378.78885 -378.78885 2.2614941 4.4778077 4.2837188 -1.9770442 -378.78885 0 369500 -378.78886 -378.78886 0.023619643 -0.22876491 -0.11594584 0.41556968 -378.78886 0 369600 -378.78886 -378.78886 -0.11314317 0.074323937 -0.15423933 -0.25951412 -378.78886 0 369700 -378.78886 -378.78886 -0.24751448 -0.16167708 -0.34804098 -0.23282538 -378.78886 0 369732 -378.78886 -378.78886 -0.010673616 -0.0090551086 -0.011785909 -0.011179831 -378.78886 0 Loop time of 3.87708 on 1 procs for 425 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 = -378.788171342 -378.788856428 -378.788856428 Force two-norm initial, final = 0.481815 2.47018e-05 Force max component initial, final = 0.38009 1.04113e-05 Final line search alpha, max atom move = 1 1.04113e-05 Iterations, force evaluations = 425 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9166 | 2.9166 | 2.9166 | 0.0 | 75.23 Neigh | 0.29951 | 0.29951 | 0.29951 | 0.0 | 7.73 Comm | 0.15861 | 0.15861 | 0.15861 | 0.0 | 4.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.017174 | 0.017174 | 0.017174 | 0.0 | 0.44 Other | | 0.485 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 369732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369732 -378.75603 -378.75603 41.725102 -190.41603 25.675652 289.91569 -378.75603 0 369800 -378.75629 -378.75629 -3.1373158 -0.66038907 -5.1494639 -3.6020945 -378.75629 0 369900 -378.7563 -378.7563 0.2026913 1.3037715 -0.81824184 0.12254422 -378.7563 0 370000 -378.7563 -378.7563 -0.040012537 -0.11091834 0.071111486 -0.080230756 -378.7563 0 370082 -378.7563 -378.7563 -0.00054109512 -0.0013803471 0.0014882391 -0.0017311774 -378.7563 0 Loop time of 3.1743 on 1 procs for 350 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 = -378.756033606 -378.75630096 -378.75630096 Force two-norm initial, final = 0.317975 4.64316e-06 Force max component initial, final = 0.256118 1.52928e-06 Final line search alpha, max atom move = 1 1.52928e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.779 | 2.779 | 2.779 | 0.0 | 87.55 Neigh | 0.18665 | 0.18665 | 0.18665 | 0.0 | 5.88 Comm | 0.039218 | 0.039218 | 0.039218 | 0.0 | 1.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.1686 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370082 -378.74551 -378.74551 -0.019723403 -68.264794 -12.891827 81.09745 -378.74551 0 370100 -378.74553 -378.74553 -4.4708834 -6.5722148 0.04312284 -6.8835583 -378.74553 0 370200 -378.74553 -378.74553 0.9820345 1.2241389 1.1710624 0.55090226 -378.74553 0 370300 -378.74553 -378.74553 -0.48757438 -1.2672028 -0.47339719 0.27787688 -378.74553 0 370400 -378.74554 -378.74554 -0.11209203 -0.23416734 0.18636606 -0.28847482 -378.74554 0 370500 -378.74554 -378.74554 -0.0098066024 0.070179236 -0.13724277 0.037643722 -378.74554 0 370600 -378.74554 -378.74554 0.028106396 0.029335392 0.035094151 0.019889646 -378.74554 0 370700 -378.74554 -378.74554 -0.00078358286 -0.0079774445 0.0083204196 -0.0026937236 -378.74554 0 370722 -378.74554 -378.74554 -0.013923279 -0.011392523 -0.013016994 -0.01736032 -378.74554 0 Loop time of 5.51637 on 1 procs for 640 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 = -378.745508526 -378.74553508 -378.74553508 Force two-norm initial, final = 0.0976502 2.18409e-05 Force max component initial, final = 0.0716463 1.53368e-05 Final line search alpha, max atom move = 1 1.53368e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7833 | 4.7833 | 4.7833 | 0.0 | 86.71 Neigh | 0.043544 | 0.043544 | 0.043544 | 0.0 | 0.79 Comm | 0.1863 | 0.1863 | 0.1863 | 0.0 | 3.38 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.03 Other | | 0.5015 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370722 -378.75724 -378.75724 -43.344962 34.673287 11.747697 -176.45587 -378.75724 0 370800 -378.75733 -378.75733 -1.6000215 -1.3753477 -1.1303439 -2.2943729 -378.75733 0 370900 -378.75733 -378.75733 -0.22030765 0.52350292 0.23927673 -1.4237026 -378.75733 0 371000 -378.75733 -378.75733 0.08105117 0.066638184 0.096238766 0.08027656 -378.75733 0 371100 -378.75733 -378.75733 0.0016130664 0.0025464098 0.0012986823 0.00099410697 -378.75733 0 371200 -378.75733 -378.75733 9.5376902e-06 0.00018484605 -0.0001143347 -4.1898278e-05 -378.75733 0 371262 -378.75733 -378.75733 9.8043394e-09 5.9798994e-07 4.4781707e-07 -1.016394e-06 -378.75733 0 Loop time of 4.85891 on 1 procs for 540 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 = -378.757235628 -378.757332092 -378.757332092 Force two-norm initial, final = 0.16498 1.92356e-09 Force max component initial, final = 0.155892 8.97961e-10 Final line search alpha, max atom move = 1 8.97961e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2041 | 4.2041 | 4.2041 | 0.0 | 86.52 Neigh | 0.19053 | 0.19053 | 0.19053 | 0.0 | 3.92 Comm | 0.19758 | 0.19758 | 0.19758 | 0.0 | 4.07 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.03 Other | | 0.2653 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 371262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371262 -378.79157 -378.79157 -87.537781 148.06659 -25.783488 -384.89644 -378.79157 0 371300 -378.79193 -378.79193 22.941074 -36.193876 50.881434 54.135663 -378.79193 0 371400 -378.79197 -378.79197 1.0711279 -1.7344948 2.3415704 2.6063079 -378.79197 0 371500 -378.79198 -378.79198 0.1617349 0.86360786 -0.15864864 -0.21975452 -378.79198 0 371600 -378.79198 -378.79198 0.1843257 0.75085511 0.35541333 -0.55329134 -378.79198 0 371700 -378.79198 -378.79198 -0.0014204494 -0.0043721874 0.004094637 -0.0039837979 -378.79198 0 371800 -378.79198 -378.79198 1.0497949e-05 1.1646749e-05 1.6007986e-05 3.8391126e-06 -378.79198 0 371879 -378.79198 -378.79198 -4.8449737e-07 -1.2772476e-07 -7.862989e-07 -5.3946847e-07 -378.79198 0 Loop time of 5.55301 on 1 procs for 617 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 = -378.791567783 -378.791975375 -378.791975375 Force two-norm initial, final = 0.377789 8.53966e-10 Force max component initial, final = 0.340028 6.94593e-10 Final line search alpha, max atom move = 1 6.94593e-10 Iterations, force evaluations = 617 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6802 | 4.6802 | 4.6802 | 0.0 | 84.28 Neigh | 0.1958 | 0.1958 | 0.1958 | 0.0 | 3.53 Comm | 0.26596 | 0.26596 | 0.26596 | 0.0 | 4.79 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.03 Other | | 0.4094 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371879 -378.84588 -378.84588 -100.73886 307.22666 -87.538184 -521.90507 -378.84588 0 371900 -378.84663 -378.84663 15.741607 24.96367 -23.327327 45.588478 -378.84663 0 372000 -378.84676 -378.84676 9.0738856 9.5406219 6.7952932 10.885742 -378.84676 0 372100 -378.84676 -378.84676 -2.1098458 -0.59648408 -2.8901868 -2.8428665 -378.84676 0 372200 -378.84676 -378.84676 0.22146699 0.24743549 -0.026433832 0.44339931 -378.84676 0 372300 -378.84676 -378.84676 0.032583607 0.32177609 0.037996682 -0.26202195 -378.84676 0 372400 -378.84676 -378.84676 0.0034319341 0.0016644052 0.00053119711 0.0081002 -378.84676 0 372500 -378.84676 -378.84676 -0.00043562674 -0.00087979439 -0.00012060746 -0.00030647837 -378.84676 0 372600 -378.84676 -378.84676 -8.7323404e-07 -9.2263329e-07 -7.6005031e-07 -9.3701853e-07 -378.84676 0 372700 -378.84676 -378.84676 -5.5810171e-09 -8.6735264e-10 -5.0821028e-08 3.4945329e-08 -378.84676 0 372800 -378.84676 -378.84676 -6.6076286e-10 -6.4492028e-09 4.4014921e-09 6.542215e-11 -378.84676 0 372820 -378.84676 -378.84676 5.4638202e-09 1.0344734e-08 3.491254e-09 2.5554723e-09 -378.84676 0 Loop time of 8.34625 on 1 procs for 941 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 = -378.845881817 -378.846762003 -378.846762003 Force two-norm initial, final = 0.560387 1.03513e-11 Force max component initial, final = 0.461028 9.13599e-12 Final line search alpha, max atom move = 1 9.13599e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7582 | 6.7582 | 6.7582 | 0.0 | 80.97 Neigh | 0.28869 | 0.28869 | 0.28869 | 0.0 | 3.46 Comm | 0.35041 | 0.35041 | 0.35041 | 0.0 | 4.20 Output | 0.016705 | 0.016705 | 0.016705 | 0.0 | 0.20 Modify | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.22 Other | | 0.9139 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372820 -378.91895 -378.91895 -183.38157 306.28938 -152.31408 -704.12 -378.91895 0 372900 -378.92049 -378.92049 7.0084 -15.513677 15.196699 21.342178 -378.92049 0 373000 -378.92055 -378.92055 1.1055537 1.5784851 1.2662402 0.47193581 -378.92055 0 373100 -378.92055 -378.92055 -0.24016261 -0.46521263 -0.22645493 -0.028820282 -378.92055 0 373200 -378.92055 -378.92055 -0.089267021 0.27788045 -0.2536069 -0.29207462 -378.92055 0 373300 -378.92055 -378.92055 0.0044857858 0.0051665061 0.0050417763 0.0032490749 -378.92055 0 373400 -378.92055 -378.92055 -0.0007601211 -0.0019206713 -0.00090361418 0.00054392217 -378.92055 0 373498 -378.92055 -378.92055 -0.00010814729 -7.5071778e-05 -0.00014561047 -0.0001037596 -378.92055 0 Loop time of 6.20168 on 1 procs for 678 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 = -378.918950297 -378.920550218 -378.920550218 Force two-norm initial, final = 0.719374 1.71459e-07 Force max component initial, final = 0.621928 1.28603e-07 Final line search alpha, max atom move = 1 1.28603e-07 Iterations, force evaluations = 678 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1072 | 5.1072 | 5.1072 | 0.0 | 82.35 Neigh | 0.33076 | 0.33076 | 0.33076 | 0.0 | 5.33 Comm | 0.24274 | 0.24274 | 0.24274 | 0.0 | 3.91 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.02 Other | | 0.5193 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 373498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373498 -379.00965 -379.00965 -217.80657 427.52964 -194.85281 -886.09653 -379.00965 0 373500 -379.00988 -379.00988 2.5034088 -253.55294 -54.042986 315.10615 -379.00988 0 373600 -379.01205 -379.01205 -21.785005 -10.666198 -28.993922 -25.694896 -379.01205 0 373700 -379.01208 -379.01208 0.18055901 0.56707929 0.25425095 -0.2796532 -379.01208 0 373800 -379.01208 -379.01208 -0.041678445 -0.078705607 0.19929706 -0.24562679 -379.01208 0 373900 -379.01208 -379.01208 -0.021702937 0.022352537 -0.044970941 -0.042490406 -379.01208 0 374000 -379.01208 -379.01208 -0.00038629272 -0.00088209279 -0.00050544073 0.00022865537 -379.01208 0 374100 -379.01208 -379.01208 -8.8581748e-06 -1.0645255e-05 -9.162165e-06 -6.7671047e-06 -379.01208 0 374200 -379.01208 -379.01208 -3.1246564e-07 -2.1159545e-07 -4.4761069e-07 -2.7819078e-07 -379.01208 0 374300 -379.01208 -379.01208 3.7180399e-09 -7.1441538e-09 -1.263697e-08 3.0935244e-08 -379.01208 0 374318 -379.01208 -379.01208 -1.2929425e-10 -1.6652102e-09 9.2005072e-09 -7.9231797e-09 -379.01208 0 Loop time of 7.42776 on 1 procs for 820 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 = -379.009649594 -379.012077392 -379.012077392 Force two-norm initial, final = 0.916796 1.5855e-11 Force max component initial, final = 0.782531 8.12453e-12 Final line search alpha, max atom move = 1 8.12453e-12 Iterations, force evaluations = 820 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2221 | 6.2221 | 6.2221 | 0.0 | 83.77 Neigh | 0.30814 | 0.30814 | 0.30814 | 0.0 | 4.15 Comm | 0.18287 | 0.18287 | 0.18287 | 0.0 | 2.46 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.02 Other | | 0.7125 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 374318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374318 -379.11184 -379.11184 -285.2633 458.10598 -152.1693 -1161.7266 -379.11184 0 374400 -379.11518 -379.11518 -3.9526446 -25.031506 27.921039 -14.747467 -379.11518 0 374500 -379.11529 -379.11529 -0.52639983 -0.49222815 -0.65805943 -0.4289119 -379.11529 0 374600 -379.11529 -379.11529 -0.35419805 0.83257574 1.1887246 -3.0838946 -379.11529 0 374700 -379.11529 -379.11529 -0.017080208 -0.17344134 -0.13650561 0.25870632 -379.11529 0 374800 -379.11529 -379.11529 -0.16526284 -0.061628636 -0.20306395 -0.23109593 -379.11529 0 374900 -379.11529 -379.11529 -0.036189113 -0.03855758 -0.057232554 -0.012777203 -379.11529 0 375000 -379.11529 -379.11529 -0.0057116907 -0.029342174 -0.0066356323 0.018842734 -379.11529 0 375100 -379.11529 -379.11529 0.00024696943 0.00028183269 0.00019927026 0.00025980534 -379.11529 0 375105 -379.11529 -379.11529 -0.00010249912 0.00045202947 0.00023740081 -0.00099692765 -379.11529 0 Loop time of 7.38628 on 1 procs for 787 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 = -379.111838413 -379.115291895 -379.115291895 Force two-norm initial, final = 1.14222 1.03296e-06 Force max component initial, final = 1.02574 8.80361e-07 Final line search alpha, max atom move = 1 8.80361e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8893 | 5.8893 | 5.8893 | 0.0 | 79.73 Neigh | 0.5655 | 0.5655 | 0.5655 | 0.0 | 7.66 Comm | 0.23365 | 0.23365 | 0.23365 | 0.0 | 3.16 Output | 0.016618 | 0.016618 | 0.016618 | 0.0 | 0.22 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.02 Other | | 0.6795 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 375105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375105 -379.21944 -379.21944 -268.39262 499.22686 -163.62882 -1140.7759 -379.21944 0 375200 -379.22285 -379.22285 52.499432 70.819003 58.251326 28.427967 -379.22285 0 375300 -379.22299 -379.22299 -27.638417 -9.4617058 -32.161911 -41.291634 -379.22299 0 375400 -379.22301 -379.22301 2.0803284 -6.4608392 4.3622205 8.339604 -379.22301 0 375500 -379.22301 -379.22301 -0.087176686 0.027470407 -0.13333994 -0.15566053 -379.22301 0 375600 -379.22301 -379.22301 -0.00079941445 -0.00068815332 0.0028674281 -0.0045775181 -379.22301 0 375622 -379.22301 -379.22301 0.001720352 0.001242774 0.0016237193 0.0022945628 -379.22301 0 Loop time of 5.84879 on 1 procs for 517 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 = -379.21943716 -379.223007466 -379.223007466 Force two-norm initial, final = 1.14212 3.15734e-06 Force max component initial, final = 1.00699 2.0258e-06 Final line search alpha, max atom move = 1 2.0258e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9198 | 3.9198 | 3.9198 | 0.0 | 67.02 Neigh | 1.2509 | 1.2509 | 1.2509 | 0.0 | 21.39 Comm | 0.24978 | 0.24978 | 0.24978 | 0.0 | 4.27 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0337 | 0.0337 | 0.0337 | 0.0 | 0.58 Other | | 0.3943 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25232 ave 25232 max 25232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25232 Ave neighs/atom = 217.517 Neighbor list builds = 289 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375622 -379.32417 -379.32417 -214.11554 477.55889 -204.76253 -915.14298 -379.32417 0 375700 -379.32698 -379.32698 -11.831807 -39.669262 -48.929212 53.103055 -379.32698 0 375800 -379.32707 -379.32707 0.33994339 -4.5875265 1.2098062 4.3975505 -379.32707 0 375900 -379.32707 -379.32707 0.56106626 1.2113812 -0.24929546 0.72111299 -379.32707 0 376000 -379.32707 -379.32707 0.11044608 0.10695367 0.11645179 0.10793277 -379.32707 0 376100 -379.32707 -379.32707 0.043100111 -0.10134529 0.18392126 0.046724361 -379.32707 0 376200 -379.32707 -379.32707 0.00084397101 -0.0017541103 0.0029945328 0.0012914905 -379.32707 0 376282 -379.32707 -379.32707 5.7854086e-05 6.0689705e-05 3.3206315e-05 7.9666236e-05 -379.32707 0 Loop time of 6.36509 on 1 procs for 660 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 = -379.324168434 -379.327073505 -379.327073505 Force two-norm initial, final = 0.96472 1.21759e-07 Force max component initial, final = 0.807632 7.03166e-08 Final line search alpha, max atom move = 1 7.03166e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8392 | 4.8392 | 4.8392 | 0.0 | 76.03 Neigh | 0.69079 | 0.69079 | 0.69079 | 0.0 | 10.85 Comm | 0.3632 | 0.3632 | 0.3632 | 0.0 | 5.71 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.02 Other | | 0.4702 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376282 -379.4147 -379.4147 -162.4255 486.68488 -190.26125 -783.70013 -379.4147 0 376300 -379.41648 -379.41648 55.506646 141.24754 -20.201939 45.474338 -379.41648 0 376400 -379.41689 -379.41689 9.582392 -6.1630665 11.076057 23.834185 -379.41689 0 376500 -379.41691 -379.41691 -1.4422887 -5.0649152 -1.3354122 2.0734614 -379.41691 0 376600 -379.41691 -379.41691 -0.081657012 0.16582153 -0.13955847 -0.27123409 -379.41691 0 376700 -379.41691 -379.41691 -0.01572974 -0.0045251835 -0.06169622 0.019032182 -379.41691 0 376774 -379.41691 -379.41691 -0.00036087632 0.00097027866 -0.0041695275 0.0021166199 -379.41691 0 Loop time of 4.81853 on 1 procs for 492 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 = -379.414697936 -379.416906363 -379.416906363 Force two-norm initial, final = 0.861367 5.64765e-06 Force max component initial, final = 0.691503 3.67903e-06 Final line search alpha, max atom move = 1 3.67903e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7157 | 3.7157 | 3.7157 | 0.0 | 77.11 Neigh | 0.51675 | 0.51675 | 0.51675 | 0.0 | 10.72 Comm | 0.16332 | 0.16332 | 0.16332 | 0.0 | 3.39 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.02 Other | | 0.4214 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 118 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 : 376774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376774 -379.48174 -379.48174 -117.80716 397.28253 -169.60329 -581.1007 -379.48174 0 376800 -379.48278 -379.48278 -28.401353 -19.222008 -3.2854963 -62.696555 -379.48278 0 376900 -379.483 -379.483 -16.672723 -4.382452 -30.30027 -15.335447 -379.483 0 377000 -379.483 -379.483 0.38477759 0.96776747 0.47777614 -0.29121084 -379.483 0 377100 -379.483 -379.483 0.12132167 0.29833092 0.0085304181 0.057103659 -379.483 0 377200 -379.483 -379.483 -0.1991877 -0.26764349 0.29012751 -0.62004711 -379.483 0 377255 -379.483 -379.483 0.0021314597 -0.025907632 0.007055239 0.025246772 -379.483 0 Loop time of 4.73355 on 1 procs for 481 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 = -379.481739404 -379.483004082 -379.483004082 Force two-norm initial, final = 0.661221 3.35836e-05 Force max component initial, final = 0.512666 2.28488e-05 Final line search alpha, max atom move = 1 2.28488e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6387 | 3.6387 | 3.6387 | 0.0 | 76.87 Neigh | 0.55463 | 0.55463 | 0.55463 | 0.0 | 11.72 Comm | 0.11864 | 0.11864 | 0.11864 | 0.0 | 2.51 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.02 Other | | 0.4203 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 122 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 : 377255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377255 -379.51741 -379.51741 -84.453744 260.61083 -153.03865 -360.93341 -379.51741 0 377300 -379.51781 -379.51781 5.8954598 11.965752 28.259897 -22.53927 -379.51781 0 377400 -379.51785 -379.51785 -1.1818415 -2.9236803 -0.77248983 0.15064571 -379.51785 0 377500 -379.51786 -379.51786 0.10122345 0.097926646 0.065954099 0.13978962 -379.51786 0 377600 -379.51786 -379.51786 -0.075289859 -0.029802478 -0.056504409 -0.13956269 -379.51786 0 377623 -379.51786 -379.51786 0.010748633 0.023622742 0.0010421852 0.007580972 -379.51786 0 Loop time of 3.8313 on 1 procs for 368 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 = -379.517406317 -379.517855237 -379.517855237 Force two-norm initial, final = 0.426538 2.22636e-05 Force max component initial, final = 0.318396 2.08338e-05 Final line search alpha, max atom move = 1 2.08338e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8165 | 2.8165 | 2.8165 | 0.0 | 73.51 Neigh | 0.60218 | 0.60218 | 0.60218 | 0.0 | 15.72 Comm | 0.19802 | 0.19802 | 0.19802 | 0.0 | 5.17 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.02 Other | | 0.2136 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377623 -379.51743 -379.51743 1.9779529 123.17225 -119.39272 2.1543227 -379.51743 0 377700 -379.5175 -379.5175 -0.10469049 -1.453212 3.1520792 -2.0129387 -379.5175 0 377800 -379.51751 -379.51751 -0.071577206 -2.3138435 4.340953 -2.2418411 -379.51751 0 377900 -379.51751 -379.51751 0.073978758 0.087777081 0.080837085 0.053322108 -379.51751 0 378000 -379.51751 -379.51751 0.0021532387 0.00087302482 0.0037243667 0.0018623246 -379.51751 0 378100 -379.51751 -379.51751 3.254616e-07 4.4545285e-06 -5.0196036e-07 -2.9761833e-06 -379.51751 0 378200 -379.51751 -379.51751 7.6397652e-08 1.0365706e-07 3.8387043e-08 8.7148853e-08 -379.51751 0 378226 -379.51751 -379.51751 5.7406729e-08 2.9810298e-08 9.6851178e-08 4.555871e-08 -379.51751 0 Loop time of 5.2924 on 1 procs for 603 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 = -379.517427533 -379.517508567 -379.517508567 Force two-norm initial, final = 0.154728 1.17788e-10 Force max component initial, final = 0.108648 8.5437e-11 Final line search alpha, max atom move = 1 8.5437e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5045 | 4.5045 | 4.5045 | 0.0 | 85.11 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 2.62 Comm | 0.083717 | 0.083717 | 0.083717 | 0.0 | 1.58 Output | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.31 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.02 Other | | 0.5477 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 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 : 378226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378226 -379.48088 -379.48088 89.890176 -47.180672 -63.234624 380.08582 -379.48088 0 378300 -379.48131 -379.48131 -7.0090235 -7.9356065 -6.668446 -6.4230179 -379.48131 0 378400 -379.48132 -379.48132 -0.46521688 -0.39517765 -0.10206912 -0.89840388 -379.48132 0 378500 -379.48132 -379.48132 0.077588045 0.067633999 0.10603994 0.059090196 -379.48132 0 378600 -379.48132 -379.48132 0.016285074 0.006828688 -0.0075929625 0.049619496 -379.48132 0 378675 -379.48132 -379.48132 -0.0066510201 -0.0015882204 -0.014919316 -0.0034455239 -379.48132 0 Loop time of 4.279 on 1 procs for 449 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 = -379.480875892 -379.481319518 -379.481319518 Force two-norm initial, final = 0.356886 1.36517e-05 Force max component initial, final = 0.335269 1.31613e-05 Final line search alpha, max atom move = 1 1.31613e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4284 | 3.4284 | 3.4284 | 0.0 | 80.12 Neigh | 0.30011 | 0.30011 | 0.30011 | 0.0 | 7.01 Comm | 0.16221 | 0.16221 | 0.16221 | 0.0 | 3.79 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.02 Other | | 0.3872 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 378675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378675 -379.40999 -379.40999 176.77837 -213.32863 45.596992 698.06675 -379.40999 0 378700 -379.4114 -379.4114 -8.2877453 2.4066925 30.783231 -58.05316 -379.4114 0 378800 -379.41155 -379.41155 -2.1548818 -27.801472 4.719311 16.617515 -379.41155 0 378900 -379.41156 -379.41156 -0.52279469 0.38041168 -1.1031176 -0.84567815 -379.41156 0 379000 -379.41156 -379.41156 -0.049499565 0.55584342 0.14758238 -0.8519245 -379.41156 0 379100 -379.41156 -379.41156 0.16917066 -0.34856628 0.13502807 0.72105021 -379.41156 0 379200 -379.41156 -379.41156 0.0003692891 -0.00054447067 0.00099580757 0.00065653039 -379.41156 0 379300 -379.41156 -379.41156 3.3010967e-05 0.00010843963 -2.9938479e-05 2.0531753e-05 -379.41156 0 379386 -379.41156 -379.41156 2.8296346e-05 2.7654206e-05 2.832113e-05 2.8913703e-05 -379.41156 0 Loop time of 6.62369 on 1 procs for 711 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 = -379.409993827 -379.411563459 -379.411563459 Force two-norm initial, final = 0.673087 4.4228e-08 Force max component initial, final = 0.615799 2.55036e-08 Final line search alpha, max atom move = 1 2.55036e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.233 | 5.233 | 5.233 | 0.0 | 79.00 Neigh | 0.41746 | 0.41746 | 0.41746 | 0.0 | 6.30 Comm | 0.31262 | 0.31262 | 0.31262 | 0.0 | 4.72 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.27 Other | | 0.6425 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379386 -379.3116 -379.3116 301.77561 -325.29955 85.908707 1144.7177 -379.3116 0 379400 -379.31407 -379.31407 58.552331 -1.9065584 151.55078 26.012771 -379.31407 0 379500 -379.31493 -379.31493 -0.48221533 12.288363 -23.432235 9.697226 -379.31493 0 379600 -379.31497 -379.31497 1.9985834 -1.4866077 2.6013774 4.8809804 -379.31497 0 379700 -379.31497 -379.31497 -1.9757494 -1.2111935 1.409374 -6.1254285 -379.31497 0 379800 -379.31497 -379.31497 -0.08828226 -0.13552941 0.018629363 -0.14794673 -379.31497 0 379900 -379.31497 -379.31497 -0.14946283 -0.063383351 -0.19478915 -0.19021599 -379.31497 0 380000 -379.31497 -379.31497 0.0023065023 0.0052359412 -0.00052512826 0.0022086938 -379.31497 0 380100 -379.31497 -379.31497 5.2041374e-05 -0.00012297719 -0.0010482216 0.0013273229 -379.31497 0 380200 -379.31497 -379.31497 -4.7428987e-06 -2.3999853e-06 -6.2536287e-06 -5.5750821e-06 -379.31497 0 380243 -379.31497 -379.31497 -5.7718428e-09 -1.6762295e-08 1.1283269e-09 -1.68156e-09 -379.31497 0 Loop time of 8.07325 on 1 procs for 857 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 = -379.311595249 -379.314969588 -379.314969588 Force two-norm initial, final = 1.08687 2.56561e-11 Force max component initial, final = 1.00995 1.47958e-11 Final line search alpha, max atom move = 1 1.47958e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5277 | 6.5277 | 6.5277 | 0.0 | 80.86 Neigh | 0.55413 | 0.55413 | 0.55413 | 0.0 | 6.86 Comm | 0.28901 | 0.28901 | 0.28901 | 0.0 | 3.58 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.018228 | 0.018228 | 0.018228 | 0.0 | 0.23 Other | | 0.6838 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 147 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380243 -379.19698 -379.19698 264.61395 -386.6484 54.144061 1126.3462 -379.19698 0 380300 -379.20113 -379.20113 6.0221799 12.379136 27.046029 -21.358626 -379.20113 0 380400 -379.20136 -379.20136 3.2335198 5.2208285 5.5989273 -1.1191965 -379.20136 0 380500 -379.20137 -379.20137 0.35740928 1.144253 0.47415514 -0.54618033 -379.20137 0 380600 -379.20137 -379.20137 0.048300387 0.43528648 -0.044268421 -0.24611689 -379.20137 0 380700 -379.20137 -379.20137 0.18411384 0.11133958 -0.0073963797 0.44839832 -379.20137 0 380800 -379.20137 -379.20137 0.074939177 0.16290177 -0.0054538712 0.067369632 -379.20137 0 380900 -379.20137 -379.20137 0.17489223 0.19187122 0.28753658 0.045268881 -379.20137 0 381000 -379.20137 -379.20137 -0.0094302164 -0.0026253916 -0.016574927 -0.009090331 -379.20137 0 381026 -379.20137 -379.20137 -8.4514332e-05 -0.00032652162 6.0190998e-05 1.2787622e-05 -379.20137 0 Loop time of 7.36136 on 1 procs for 783 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 = -379.196977156 -379.201366271 -379.201366271 Force two-norm initial, final = 1.09739 1.22604e-06 Force max component initial, final = 0.993983 2.88297e-07 Final line search alpha, max atom move = 1 2.88297e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8397 | 5.8397 | 5.8397 | 0.0 | 79.33 Neigh | 0.63404 | 0.63404 | 0.63404 | 0.0 | 8.61 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 2.50 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.24 Other | | 0.6855 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 142 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 : 381026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381026 -379.07545 -379.07545 280.51346 -444.60273 76.14203 1210.0011 -379.07545 0 381100 -379.07971 -379.07971 36.734441 81.310131 76.954571 -48.061378 -379.07971 0 381200 -379.07989 -379.07989 -4.8429136 -4.3688765 -3.7859287 -6.3739355 -379.07989 0 381300 -379.07991 -379.07991 0.27391465 0.31567481 1.6722533 -1.1661842 -379.07991 0 381400 -379.07991 -379.07991 1.1148967 -2.6833561 2.3842371 3.6438092 -379.07991 0 381476 -379.07991 -379.07991 -0.011299661 -0.02481989 -0.019356049 0.010276956 -379.07991 0 Loop time of 4.86429 on 1 procs for 450 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 = -379.075446845 -379.079907107 -379.079907107 Force two-norm initial, final = 1.18818 4.55862e-05 Force max component initial, final = 1.0681 2.19197e-05 Final line search alpha, max atom move = 1 2.19197e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4523 | 3.4523 | 3.4523 | 0.0 | 70.97 Neigh | 0.90254 | 0.90254 | 0.90254 | 0.0 | 18.55 Comm | 0.27192 | 0.27192 | 0.27192 | 0.0 | 5.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.02 Other | | 0.2365 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 208 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381476 -378.95358 -378.95358 260.15611 -488.66637 92.31103 1176.8237 -378.95358 0 381500 -378.9574 -378.9574 -37.496443 -42.259982 10.02436 -80.253708 -378.9574 0 381600 -378.95783 -378.95783 48.00915 29.04962 40.456687 74.521144 -378.95783 0 381700 -378.95786 -378.95786 -4.3313863 -11.869908 -0.037841449 -1.0864092 -378.95786 0 381800 -378.95787 -378.95787 1.2804784 1.5288197 0.97369837 1.3389171 -378.95787 0 381900 -378.95787 -378.95787 -0.16525632 -0.23304052 -0.11877475 -0.1439537 -378.95787 0 382000 -378.95787 -378.95787 -0.0039281636 -0.00057962102 -0.0046650001 -0.0065398698 -378.95787 0 382092 -378.95787 -378.95787 -8.2288398e-05 -0.00023120644 -3.8949063e-05 2.3290306e-05 -378.95787 0 Loop time of 6.18123 on 1 procs for 616 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 = -378.953576824 -378.957866196 -378.957866196 Force two-norm initial, final = 1.17654 2.10441e-07 Force max component initial, final = 1.03906 2.04237e-07 Final line search alpha, max atom move = 1 2.04237e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8832 | 4.8832 | 4.8832 | 0.0 | 79.00 Neigh | 0.87096 | 0.87096 | 0.87096 | 0.0 | 14.09 Comm | 0.1619 | 0.1619 | 0.1619 | 0.0 | 2.62 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.018328 | 0.018328 | 0.018328 | 0.0 | 0.30 Other | | 0.2466 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 190 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 : 382092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382092 -378.83893 -378.83893 200.97963 -484.21305 93.682476 993.46945 -378.83893 0 382100 -378.84127 -378.84127 -241.13644 -122.26535 -370.40563 -230.73835 -378.84127 0 382200 -378.8426 -378.8426 -10.448259 5.7808466 21.515878 -58.641501 -378.8426 0 382300 -378.84266 -378.84266 -0.53630005 -0.051799477 -0.09037376 -1.4667269 -378.84266 0 382400 -378.84266 -378.84266 0.088890035 0.2829419 0.1023355 -0.11860729 -378.84266 0 382500 -378.84266 -378.84266 -0.046107294 -0.038223073 -0.269219 0.16912019 -378.84266 0 382600 -378.84266 -378.84266 -0.0024668411 -0.0025021342 -8.5413854e-05 -0.0048129753 -378.84266 0 382700 -378.84266 -378.84266 -5.1577503e-05 -1.405171e-06 -3.7817599e-05 -0.00011550974 -378.84266 0 382800 -378.84266 -378.84266 -2.3334909e-07 6.6222092e-07 8.1897168e-07 -2.1812399e-06 -378.84266 0 382900 -378.84266 -378.84266 -9.2749289e-10 1.5572356e-08 4.7013431e-09 -2.3056177e-08 -378.84266 0 382934 -378.84266 -378.84266 -4.0287557e-09 1.1978629e-09 -1.7711889e-08 4.4277592e-09 -378.84266 0 Loop time of 7.89757 on 1 procs for 842 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 = -378.838925861 -378.84266022 -378.84266022 Force two-norm initial, final = 1.02739 1.84148e-11 Force max component initial, final = 0.87737 1.5644e-11 Final line search alpha, max atom move = 1 1.5644e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3401 | 6.3401 | 6.3401 | 0.0 | 80.28 Neigh | 0.62826 | 0.62826 | 0.62826 | 0.0 | 7.96 Comm | 0.32999 | 0.32999 | 0.32999 | 0.0 | 4.18 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 0.02 Other | | 0.5971 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 150 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382934 -378.7362 -378.7362 132.84442 -492.10807 83.840784 806.80053 -378.7362 0 383000 -378.73915 -378.73915 25.620375 -4.2809555 104.89742 -23.755336 -378.73915 0 383100 -378.73928 -378.73928 1.3543478 6.8193015 -0.70042198 -2.0558362 -378.73928 0 383200 -378.73928 -378.73928 2.7668357 2.2303144 -2.0110654 8.0812581 -378.73928 0 383300 -378.73928 -378.73928 -0.46249435 -0.33717405 -0.43492727 -0.61538173 -378.73928 0 383400 -378.73928 -378.73928 -0.091902498 -0.081807017 -0.088306547 -0.10559393 -378.73928 0 383500 -378.73928 -378.73928 -0.0142664 -0.031297647 -0.013279804 0.0017782496 -378.73928 0 383526 -378.73928 -378.73928 -0.022887865 -0.016679814 -0.031260507 -0.020723272 -378.73928 0 Loop time of 5.52727 on 1 procs for 592 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 = -378.736204079 -378.739280913 -378.739280913 Force two-norm initial, final = 0.8816 4.154e-05 Force max component initial, final = 0.712675 2.76186e-05 Final line search alpha, max atom move = 1 2.76186e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4883 | 4.4883 | 4.4883 | 0.0 | 81.20 Neigh | 0.35934 | 0.35934 | 0.35934 | 0.0 | 6.50 Comm | 0.089101 | 0.089101 | 0.089101 | 0.0 | 1.61 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.37 Modify | 0.017701 | 0.017701 | 0.017701 | 0.0 | 0.32 Other | | 0.5523 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 90 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 : 383526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383526 -378.65122 -378.65122 146.38151 -356.07763 80.129364 715.09279 -378.65122 0 383600 -378.65331 -378.65331 9.5672269 -29.881858 20.46312 38.120418 -378.65331 0 383700 -378.65343 -378.65343 -10.0275 -6.7445105 -3.8998114 -19.438179 -378.65343 0 383800 -378.65345 -378.65345 -2.4714349 -2.7861185 -1.193765 -3.4344214 -378.65345 0 383900 -378.65346 -378.65346 0.025288874 0.12566298 0.033842449 -0.083638811 -378.65346 0 384000 -378.65346 -378.65346 -0.019343885 -0.0027937168 -0.0060595006 -0.049178437 -378.65346 0 384100 -378.65346 -378.65346 -0.051769466 -0.065069641 0.12472795 -0.21496671 -378.65346 0 384148 -378.65346 -378.65346 0.0078228099 0.018783183 0.01657305 -0.011887803 -378.65346 0 Loop time of 6.09301 on 1 procs for 622 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 = -378.651224197 -378.653457938 -378.653457938 Force two-norm initial, final = 0.745448 3.67563e-05 Force max component initial, final = 0.631833 1.6602e-05 Final line search alpha, max atom move = 1 1.6602e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6679 | 4.6679 | 4.6679 | 0.0 | 76.61 Neigh | 0.71687 | 0.71687 | 0.71687 | 0.0 | 11.77 Comm | 0.22651 | 0.22651 | 0.22651 | 0.0 | 3.72 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.29 Other | | 0.4637 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384148 -378.58599 -378.58599 84.364646 -323.92041 6.8548141 570.15953 -378.58599 0 384200 -378.58703 -378.58703 23.5469 6.8430651 78.464809 -14.667174 -378.58703 0 384300 -378.5871 -378.5871 -11.321256 -7.6239474 -5.0363045 -21.303517 -378.5871 0 384400 -378.5871 -378.5871 -0.92720752 -2.6565104 -0.36993246 0.24482033 -378.5871 0 384500 -378.5871 -378.5871 0.17992064 -0.63208208 0.12794238 1.0439016 -378.5871 0 384600 -378.5871 -378.5871 -0.11261241 -0.059350235 0.016781454 -0.29526846 -378.5871 0 384700 -378.5871 -378.5871 -0.002724562 -0.0014199491 -0.0024576128 -0.0042961242 -378.5871 0 384752 -378.5871 -378.5871 -0.00023676196 -0.0010655251 -0.00059158029 0.00094681948 -378.5871 0 Loop time of 5.58945 on 1 procs for 604 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 = -378.585989264 -378.587104964 -378.587104964 Force two-norm initial, final = 0.605529 1.37538e-06 Force max component initial, final = 0.503875 9.41852e-07 Final line search alpha, max atom move = 1 9.41852e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3296 | 4.3296 | 4.3296 | 0.0 | 77.46 Neigh | 0.38823 | 0.38823 | 0.38823 | 0.0 | 6.95 Comm | 0.19482 | 0.19482 | 0.19482 | 0.0 | 3.49 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.02 Other | | 0.6752 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 88 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 : 384752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384752 -378.54143 -378.54143 19.698526 -220.60733 -12.837185 292.5401 -378.54143 0 384800 -378.54183 -378.54183 -1.0135605 -3.8193818 2.0255365 -1.2468362 -378.54183 0 384900 -378.54185 -378.54185 0.27975662 1.8234363 -0.27391416 -0.71025231 -378.54185 0 385000 -378.54185 -378.54185 -0.40246739 -1.5156203 0.81778015 -0.50956201 -378.54185 0 385100 -378.54185 -378.54185 -0.010917183 0.16335727 0.034165262 -0.23027408 -378.54185 0 385200 -378.54185 -378.54185 -6.3364714e-05 9.6121198e-05 0.00030006035 -0.00058627569 -378.54185 0 385300 -378.54185 -378.54185 8.9948031e-06 1.2663745e-05 2.8169095e-05 -1.3848431e-05 -378.54185 0 385335 -378.54185 -378.54185 -1.155841e-05 -1.7320208e-05 -7.7943881e-06 -9.560634e-06 -378.54185 0 Loop time of 5.2202 on 1 procs for 583 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 = -378.541429711 -378.541848221 -378.541848221 Force two-norm initial, final = 0.342002 1.8893e-08 Force max component initial, final = 0.258554 1.53097e-08 Final line search alpha, max atom move = 1 1.53097e-08 Iterations, force evaluations = 583 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.472 | 4.472 | 4.472 | 0.0 | 85.67 Neigh | 0.23908 | 0.23908 | 0.23908 | 0.0 | 4.58 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 2.01 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.02 Other | | 0.4027 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 385335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385335 -378.51915 -378.51915 46.871352 -62.079053 55.106212 147.5869 -378.51915 0 385400 -378.51926 -378.51926 3.5719812 2.8355584 3.7407468 4.1396383 -378.51926 0 385500 -378.51926 -378.51926 0.26688233 0.14352748 0.079241073 0.57787845 -378.51926 0 385600 -378.51926 -378.51926 -0.039504921 -0.059264783 -0.085478264 0.026228282 -378.51926 0 385700 -378.51926 -378.51926 -0.0027516307 -0.00897994 -0.0094317353 0.010156783 -378.51926 0 385710 -378.51926 -378.51926 -9.6934714e-05 0.04354501 0.047374696 -0.09121051 -378.51926 0 Loop time of 3.30762 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 = -378.519154174 -378.519263482 -378.519263482 Force two-norm initial, final = 0.161244 0.000100492 Force max component initial, final = 0.130445 8.06172e-05 Final line search alpha, max atom move = 1 8.06172e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8303 | 2.8303 | 2.8303 | 0.0 | 85.57 Neigh | 0.091398 | 0.091398 | 0.091398 | 0.0 | 2.76 Comm | 0.060866 | 0.060866 | 0.060866 | 0.0 | 1.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.53 Other | | 0.3072 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 385710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385710 -378.52015 -378.52015 1.2119739 26.117228 0.71275053 -23.194057 -378.52015 0 385800 -378.52017 -378.52017 0.68221833 1.0215251 0.85964093 0.16548895 -378.52017 0 385900 -378.52017 -378.52017 0.31963857 0.67794033 0.0080942089 0.27288117 -378.52017 0 386000 -378.52017 -378.52017 1.1564975 0.7778675 1.0513432 1.6402818 -378.52017 0 386100 -378.52017 -378.52017 0.40121114 -0.34973679 1.570854 -0.017483793 -378.52017 0 386200 -378.52017 -378.52017 -0.11448845 -0.11563825 -0.2084418 -0.019385308 -378.52017 0 386300 -378.52017 -378.52017 -0.00040674354 0.00011734859 -0.00015034251 -0.0011872367 -378.52017 0 386307 -378.52017 -378.52017 0.00014935694 0.00015522694 0.00015820798 0.00013463591 -378.52017 0 Loop time of 5.06333 on 1 procs for 597 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 = -378.520152611 -378.520173552 -378.520173552 Force two-norm initial, final = 0.0388939 3.07223e-07 Force max component initial, final = 0.0230848 1.39839e-07 Final line search alpha, max atom move = 1 1.39839e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5495 | 4.5495 | 4.5495 | 0.0 | 89.85 Neigh | 0.019735 | 0.019735 | 0.019735 | 0.0 | 0.39 Comm | 0.16805 | 0.16805 | 0.16805 | 0.0 | 3.32 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.03 Other | | 0.3245 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386307 -378.54497 -378.54497 -117.05858 24.401263 -54.834275 -320.74273 -378.54497 0 386400 -378.54526 -378.54526 12.513636 17.741062 -2.9473232 22.747168 -378.54526 0 386500 -378.54526 -378.54526 -4.1850322 -6.4306762 -3.942725 -2.1816952 -378.54526 0 386600 -378.54526 -378.54526 0.035260421 0.00611944 0.30121854 -0.20155671 -378.54526 0 386700 -378.54526 -378.54526 0.094137864 0.8026331 -0.08132284 -0.43889667 -378.54526 0 386800 -378.54526 -378.54526 0.15490194 0.15679212 -0.027114458 0.33502814 -378.54526 0 386900 -378.54526 -378.54526 0.003170399 0.016369717 -0.00049484752 -0.0063636721 -378.54526 0 387000 -378.54526 -378.54526 -0.00048922 -0.0022367924 0.0043094314 -0.003540299 -378.54526 0 387084 -378.54526 -378.54526 -1.2933201e-05 -1.4513183e-05 -1.2815731e-05 -1.1470689e-05 -378.54526 0 Loop time of 6.81903 on 1 procs for 777 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.544973406 -378.545259909 -378.545259909 Force two-norm initial, final = 0.299306 1.05754e-07 Force max component initial, final = 0.283502 2.19378e-08 Final line search alpha, max atom move = 1 2.19378e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3955 | 5.3955 | 5.3955 | 0.0 | 79.12 Neigh | 0.28865 | 0.28865 | 0.28865 | 0.0 | 4.23 Comm | 0.32555 | 0.32555 | 0.32555 | 0.0 | 4.77 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.02 Other | | 0.8074 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 387084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387084 -378.59369 -378.59369 -69.308494 215.07709 44.7896 -467.79217 -378.59369 0 387100 -378.59426 -378.59426 61.674922 84.486097 66.850688 33.687982 -378.59426 0 387200 -378.59435 -378.59435 24.363556 12.212177 3.7828591 57.095632 -378.59435 0 387300 -378.59435 -378.59435 -1.4123334 -1.3967598 -1.5693125 -1.2709278 -378.59435 0 387400 -378.59435 -378.59435 -0.025075306 -0.21560035 0.043824154 0.096550278 -378.59435 0 387500 -378.59435 -378.59435 0.0017566596 0.0014540516 0.0016125904 0.0022033368 -378.59435 0 387600 -378.59435 -378.59435 5.3128805e-05 6.3721768e-05 5.2659176e-05 4.300547e-05 -378.59435 0 387617 -378.59435 -378.59435 -1.0449622e-06 -9.4560594e-06 -1.0675879e-05 1.6997051e-05 -378.59435 0 Loop time of 4.88282 on 1 procs for 533 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 = -378.593688217 -378.594352566 -378.594352566 Force two-norm initial, final = 0.474718 4.00006e-08 Force max component initial, final = 0.413435 1.50231e-08 Final line search alpha, max atom move = 1 1.50231e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8444 | 3.8444 | 3.8444 | 0.0 | 78.73 Neigh | 0.22875 | 0.22875 | 0.22875 | 0.0 | 4.68 Comm | 0.19803 | 0.19803 | 0.19803 | 0.0 | 4.06 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.02 Other | | 0.6103 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 387617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387617 -378.66409 -378.66409 -63.561808 390.9235 26.800005 -608.40893 -378.66409 0 387700 -378.66529 -378.66529 25.474418 3.2741939 4.9007995 68.248259 -378.66529 0 387800 -378.66535 -378.66535 10.096501 0.79776474 0.39354721 29.098191 -378.66535 0 387900 -378.66536 -378.66536 0.17640941 3.8069386 3.687469 -6.9651794 -378.66536 0 388000 -378.66536 -378.66536 1.0099034 -0.0067615878 1.7971846 1.2392871 -378.66536 0 388100 -378.66536 -378.66536 0.45771062 -0.37735803 1.8006627 -0.050172845 -378.66536 0 388200 -378.66536 -378.66536 0.21079426 0.31996969 0.038472463 0.27394064 -378.66536 0 388300 -378.66536 -378.66536 0.053150132 0.096452605 0.030861869 0.032135922 -378.66536 0 388362 -378.66536 -378.66536 -0.0034836109 0.0020776889 0.0039601078 -0.016488629 -378.66536 0 Loop time of 8.40703 on 1 procs for 745 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 = -378.664088631 -378.665359784 -378.665359784 Force two-norm initial, final = 0.664678 1.57243e-05 Force max component initial, final = 0.537671 1.45733e-05 Final line search alpha, max atom move = 1 1.45733e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4726 | 5.4726 | 5.4726 | 0.0 | 65.10 Neigh | 1.9686 | 1.9686 | 1.9686 | 0.0 | 23.42 Comm | 0.41773 | 0.41773 | 0.41773 | 0.0 | 4.97 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.23 Other | | 0.5286 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 424 Dangerous builds = 399 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388362 -378.75402 -378.75402 -266.39547 210.54787 -85.053658 -924.68063 -378.75402 0 388400 -378.75639 -378.75639 -9.1548449 -0.85375647 12.793562 -39.40434 -378.75639 0 388500 -378.75652 -378.75652 -7.5277984 -3.1597594 -3.5929397 -15.830696 -378.75652 0 388600 -378.75653 -378.75653 1.9245076 2.4248636 3.7115447 -0.36288545 -378.75653 0 388700 -378.75653 -378.75653 0.23611883 0.072688851 0.27313011 0.36253753 -378.75653 0 388800 -378.75653 -378.75653 0.010847552 -0.1225092 0.12022304 0.034828816 -378.75653 0 388900 -378.75653 -378.75653 0.00014350936 -0.0027701069 0.0035271368 -0.00032650184 -378.75653 0 388929 -378.75653 -378.75653 -0.00054203181 -0.00013400654 -0.0010557894 -0.00043629949 -378.75653 0 Loop time of 5.24217 on 1 procs for 567 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 = -378.754016302 -378.75652573 -378.75652573 Force two-norm initial, final = 0.875978 1.04903e-06 Force max component initial, final = 0.817105 9.32787e-07 Final line search alpha, max atom move = 1 9.32787e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2403 | 4.2403 | 4.2403 | 0.0 | 80.89 Neigh | 0.35245 | 0.35245 | 0.35245 | 0.0 | 6.72 Comm | 0.20914 | 0.20914 | 0.20914 | 0.0 | 3.99 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.02 Other | | 0.4388 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 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 : 388929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388929 -378.8612 -378.8612 -249.45703 391.40502 -91.092383 -1048.6837 -378.8612 0 389000 -378.86439 -378.86439 -44.692496 -45.327553 40.683762 -129.4337 -378.86439 0 389100 -378.86449 -378.86449 2.312345 2.2520699 3.5450763 1.1398889 -378.86449 0 389200 -378.8645 -378.8645 1.1073131 1.2650772 1.0134475 1.0434147 -378.8645 0 389300 -378.8645 -378.8645 -0.34932449 -0.22115498 -0.41698499 -0.40983351 -378.8645 0 389400 -378.8645 -378.8645 0.08212383 0.10892447 0.036821331 0.10062569 -378.8645 0 389500 -378.8645 -378.8645 -0.087170145 -0.23932011 -0.029798247 0.0076079179 -378.8645 0 389600 -378.8645 -378.8645 -0.028226529 -0.11062981 0.052629131 -0.026678908 -378.8645 0 389700 -378.8645 -378.8645 0.018210449 0.018052858 0.020114299 0.016464189 -378.8645 0 389800 -378.8645 -378.8645 6.6805637e-07 -9.3098195e-06 5.5833504e-07 1.0755654e-05 -378.8645 0 389863 -378.8645 -378.8645 7.9177865e-07 7.8300667e-07 3.9171948e-07 1.2006098e-06 -378.8645 0 Loop time of 8.65034 on 1 procs for 934 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 = -378.861197398 -378.864503834 -378.864503834 Force two-norm initial, final = 1.03059 1.32577e-09 Force max component initial, final = 0.926457 1.06078e-09 Final line search alpha, max atom move = 1 1.06078e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1307 | 7.1307 | 7.1307 | 0.0 | 82.43 Neigh | 0.53795 | 0.53795 | 0.53795 | 0.0 | 6.22 Comm | 0.27388 | 0.27388 | 0.27388 | 0.0 | 3.17 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0022483 | 0.0022483 | 0.0022483 | 0.0 | 0.03 Other | | 0.7052 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 124 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 : 389863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389863 -378.98028 -378.98028 -293.22867 425.27058 -155.87227 -1149.0843 -378.98028 0 389900 -378.98392 -378.98392 -51.544878 -97.504744 -59.393576 2.2636848 -378.98392 0 390000 -378.98436 -378.98436 6.4348796 5.0731913 16.453659 -2.2222119 -378.98436 0 390100 -378.98439 -378.98439 -0.21353814 -1.3245309 -0.88686074 1.5707772 -378.98439 0 390200 -378.98439 -378.98439 -0.71827353 -0.72899276 2.5222617 -3.9480896 -378.98439 0 390300 -378.98439 -378.98439 0.016231072 -0.070931005 -0.02653946 0.14616368 -378.98439 0 390400 -378.98439 -378.98439 -0.12917879 0.093648823 -0.085814906 -0.39537029 -378.98439 0 390460 -378.98439 -378.98439 -0.00089863187 0.0077096988 0.0066184965 -0.017024091 -378.98439 0 Loop time of 5.78294 on 1 procs for 597 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 = -378.980277379 -378.984394749 -378.984394749 Force two-norm initial, final = 1.13379 1.82158e-05 Force max component initial, final = 1.01492 1.50376e-05 Final line search alpha, max atom move = 1 1.50376e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4266 | 4.4266 | 4.4266 | 0.0 | 76.55 Neigh | 0.5874 | 0.5874 | 0.5874 | 0.0 | 10.16 Comm | 0.2406 | 0.2406 | 0.2406 | 0.0 | 4.16 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.02 Other | | 0.5267 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 141 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 : 390460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390460 -379.10623 -379.10623 -256.20585 448.47016 -89.316678 -1127.771 -379.10623 0 390500 -379.11009 -379.11009 22.784701 0.66893188 -4.0114167 71.696587 -379.11009 0 390600 -379.11044 -379.11044 33.092697 7.1828082 62.435872 29.65941 -379.11044 0 390700 -379.11048 -379.11048 -0.12909197 14.165818 -3.7011882 -10.851905 -379.11048 0 390800 -379.1105 -379.1105 3.1875152 4.6940967 2.7118639 2.1565851 -379.1105 0 390900 -379.1105 -379.1105 -0.970303 0.9505816 -2.1161427 -1.7453479 -379.1105 0 391000 -379.1105 -379.1105 -0.0088581885 0.17072581 -0.29940563 0.10210525 -379.1105 0 391100 -379.1105 -379.1105 0.019139195 0.01277794 0.044163688 0.00047595599 -379.1105 0 391175 -379.1105 -379.1105 -0.0021753402 0.0031615818 -0.0072175651 -0.0024700372 -379.1105 0 Loop time of 7.54404 on 1 procs for 715 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 = -379.106229562 -379.110502913 -379.110502913 Force two-norm initial, final = 1.12047 7.31164e-06 Force max component initial, final = 0.995791 6.37172e-06 Final line search alpha, max atom move = 1 6.37172e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1463 | 5.1463 | 5.1463 | 0.0 | 68.22 Neigh | 1.3484 | 1.3484 | 1.3484 | 0.0 | 17.87 Comm | 0.31198 | 0.31198 | 0.31198 | 0.0 | 4.14 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.018489 | 0.018489 | 0.018489 | 0.0 | 0.25 Other | | 0.7186 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 294 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391175 -379.22999 -379.22999 -225.27538 483.57969 -70.463135 -1088.9427 -379.22999 0 391200 -379.23349 -379.23349 -30.047458 -58.912048 -79.65363 48.423304 -379.23349 0 391300 -379.23399 -379.23399 10.388426 7.0357621 10.115782 14.013735 -379.23399 0 391400 -379.23412 -379.23412 -10.630895 -10.414541 -6.2893311 -15.188812 -379.23412 0 391500 -379.23413 -379.23413 -4.9786986 0.48689298 -6.3327006 -9.0902881 -379.23413 0 391600 -379.23413 -379.23413 -0.51794061 -0.32720812 -0.73524262 -0.49137109 -379.23413 0 391700 -379.23413 -379.23413 0.019489999 0.050936154 0.0098829061 -0.0023490628 -379.23413 0 Loop time of 5.41438 on 1 procs for 525 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 = -379.229986749 -379.234130816 -379.234130816 Force two-norm initial, final = 1.09809 4.64178e-05 Force max component initial, final = 0.961228 4.49375e-05 Final line search alpha, max atom move = 1 4.49375e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0451 | 4.0451 | 4.0451 | 0.0 | 74.71 Neigh | 0.82233 | 0.82233 | 0.82233 | 0.0 | 15.19 Comm | 0.17738 | 0.17738 | 0.17738 | 0.0 | 3.28 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.02 Other | | 0.3682 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 195 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391700 -379.34252 -379.34252 -201.6354 423.26145 -47.115661 -981.05198 -379.34252 0 391800 -379.34578 -379.34578 -48.477055 -68.584633 -98.03352 21.186989 -379.34578 0 391900 -379.34588 -379.34588 -2.6402981 -2.7992692 -4.5601581 -0.56146702 -379.34588 0 392000 -379.34588 -379.34588 1.1019044 1.4046194 4.6089335 -2.7078396 -379.34588 0 392100 -379.34588 -379.34588 -0.018310422 0.0077176516 -0.077577096 0.014928178 -379.34588 0 392200 -379.34588 -379.34588 -0.0028648899 0.0058941516 -0.016119365 0.0016305437 -379.34588 0 392300 -379.34588 -379.34588 -9.21302e-06 1.8784772e-05 -5.0217784e-05 3.7939519e-06 -379.34588 0 392322 -379.34588 -379.34588 2.4844055e-06 2.0128181e-06 -1.8593021e-06 7.2997005e-06 -379.34588 0 Loop time of 6.45785 on 1 procs for 622 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 = -379.342522002 -379.345878297 -379.345878297 Force two-norm initial, final = 0.984947 1.47191e-08 Force max component initial, final = 0.865766 6.44301e-09 Final line search alpha, max atom move = 1 6.44301e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5193 | 4.5193 | 4.5193 | 0.0 | 69.98 Neigh | 0.99519 | 0.99519 | 0.99519 | 0.0 | 15.41 Comm | 0.3393 | 0.3393 | 0.3393 | 0.0 | 5.25 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.02 Other | | 0.6025 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 238 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392322 -379.43322 -379.43322 -159.78681 321.65679 -13.230272 -787.78694 -379.43322 0 392400 -379.43536 -379.43536 11.524511 14.221539 9.3432205 11.008772 -379.43536 0 392500 -379.43544 -379.43544 -15.138294 -6.5380901 -23.911479 -14.965312 -379.43544 0 392600 -379.43545 -379.43545 -1.0356589 -1.186975 -1.263692 -0.65630979 -379.43545 0 392700 -379.43545 -379.43545 0.18276196 0.159051 0.18014605 0.20908884 -379.43545 0 392752 -379.43545 -379.43545 -0.011889919 -0.013839037 -0.018330334 -0.0035003867 -379.43545 0 Loop time of 4.23044 on 1 procs for 430 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 = -379.433222157 -379.435445672 -379.435445672 Force two-norm initial, final = 0.785195 2.06435e-05 Force max component initial, final = 0.695088 1.61721e-05 Final line search alpha, max atom move = 1 1.61721e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2215 | 3.2215 | 3.2215 | 0.0 | 76.15 Neigh | 0.50087 | 0.50087 | 0.50087 | 0.0 | 11.84 Comm | 0.16246 | 0.16246 | 0.16246 | 0.0 | 3.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.02 Other | | 0.3446 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 122 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 : 392752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392752 -379.49338 -379.49338 -55.991959 206.96038 93.477102 -468.41335 -379.49338 0 392800 -379.49428 -379.49428 8.8297931 -17.662426 18.760609 25.391197 -379.49428 0 392900 -379.49432 -379.49432 -11.162974 -14.055606 -10.218925 -9.2143913 -379.49432 0 393000 -379.49432 -379.49432 -0.71983071 0.53939136 -1.1251594 -1.573724 -379.49432 0 393100 -379.49432 -379.49432 -0.010083298 0.18898218 0.14259049 -0.36182256 -379.49432 0 393200 -379.49432 -379.49432 -0.01784339 -0.014425632 -0.0053434935 -0.033761045 -379.49432 0 393300 -379.49432 -379.49432 0.033766372 0.058949714 0.038760244 0.0035891572 -379.49432 0 393343 -379.49432 -379.49432 6.8432647e-06 -0.00034590766 -0.00029247921 0.00065891666 -379.49432 0 Loop time of 5.42588 on 1 procs for 591 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.493384101 -379.494321721 -379.494321721 Force two-norm initial, final = 0.484193 1.92144e-06 Force max component initial, final = 0.413239 5.81377e-07 Final line search alpha, max atom move = 1 5.81377e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0991 | 4.0991 | 4.0991 | 0.0 | 75.55 Neigh | 0.33789 | 0.33789 | 0.33789 | 0.0 | 6.23 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 2.82 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.02 Other | | 0.8342 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393343 -379.51881 -379.51881 51.585061 161.47644 141.81485 -148.5361 -379.51881 0 393400 -379.51894 -379.51894 -3.3621784 1.5012856 -2.5768441 -9.0109767 -379.51894 0 393500 -379.51895 -379.51895 0.26707591 0.39012779 0.62188433 -0.2107844 -379.51895 0 393600 -379.51895 -379.51895 0.083734126 0.083638978 0.052967781 0.11459562 -379.51895 0 393675 -379.51895 -379.51895 -0.014246862 0.0088973896 -0.0059176314 -0.045720345 -379.51895 0 Loop time of 2.95528 on 1 procs for 332 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518809941 -379.518945566 -379.518945566 Force two-norm initial, final = 0.238659 5.40984e-05 Force max component initial, final = 0.142449 4.03371e-05 Final line search alpha, max atom move = 1 4.03371e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5066 | 2.5066 | 2.5066 | 0.0 | 84.82 Neigh | 0.19638 | 0.19638 | 0.19638 | 0.0 | 6.65 Comm | 0.036569 | 0.036569 | 0.036569 | 0.0 | 1.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.02 Other | | 0.2149 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 393675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393675 -379.50853 -379.50853 -30.057031 -227.67194 50.014723 87.486123 -379.50853 0 393700 -379.5086 -379.5086 18.690611 20.019225 7.569778 28.482831 -379.5086 0 393800 -379.5086 -379.5086 0.59613914 0.58470344 0.53229373 0.67142024 -379.5086 0 393900 -379.5086 -379.5086 0.1429603 -0.19165015 0.0069138892 0.61361715 -379.5086 0 394000 -379.5086 -379.5086 -0.064346341 0.12213307 0.13876703 -0.45393912 -379.5086 0 394100 -379.5086 -379.5086 0.028079107 0.098912528 -0.010203384 -0.0044718231 -379.5086 0 394155 -379.5086 -379.5086 -7.6600096e-05 0.013957908 0.0053109787 -0.019498687 -379.5086 0 Loop time of 4.20735 on 1 procs for 480 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 = -379.50853475 -379.50860148 -379.50860148 Force two-norm initial, final = 0.222637 2.23309e-05 Force max component initial, final = 0.200851 1.72006e-05 Final line search alpha, max atom move = 1 1.72006e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7302 | 3.7302 | 3.7302 | 0.0 | 88.66 Neigh | 0.13886 | 0.13886 | 0.13886 | 0.0 | 3.30 Comm | 0.099849 | 0.099849 | 0.099849 | 0.0 | 2.37 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.02 Other | | 0.2372 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 394155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394155 -379.4635 -379.4635 80.165415 -317.78716 145.93255 412.35086 -379.4635 0 394200 -379.46409 -379.46409 66.594664 66.439361 75.919937 57.424694 -379.46409 0 394300 -379.46414 -379.46414 1.2758238 -1.3619522 -1.4179161 6.6073397 -379.46414 0 394400 -379.46414 -379.46414 0.947589 0.74323202 -0.88490971 2.9844447 -379.46414 0 394500 -379.46414 -379.46414 0.82901907 1.3332273 0.94228314 0.21154678 -379.46414 0 394600 -379.46414 -379.46414 -0.12048508 -0.094729879 -0.12141823 -0.14530713 -379.46414 0 394620 -379.46414 -379.46414 -0.0073877649 -0.04621685 0.031427375 -0.0073738187 -379.46414 0 Loop time of 4.33195 on 1 procs for 465 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 = -379.463503666 -379.464138608 -379.464138608 Force two-norm initial, final = 0.492291 5.85098e-05 Force max component initial, final = 0.363766 4.07819e-05 Final line search alpha, max atom move = 1 4.07819e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6452 | 3.6452 | 3.6452 | 0.0 | 84.15 Neigh | 0.33661 | 0.33661 | 0.33661 | 0.0 | 7.77 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 2.99 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.02 Other | | 0.2193 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 394620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394620 -379.38921 -379.38921 254.65129 -335.57769 182.45129 917.08028 -379.38921 0 394700 -379.39135 -379.39135 58.661073 78.41264 5.8485771 91.722002 -379.39135 0 394800 -379.39139 -379.39139 -2.8560061 -0.17575806 -4.5915443 -3.8007158 -379.39139 0 394900 -379.39139 -379.39139 -0.3305814 -0.085838013 -0.065292663 -0.84061351 -379.39139 0 395000 -379.3914 -379.3914 -0.30351105 0.059915176 -0.21594029 -0.75450804 -379.3914 0 395100 -379.3914 -379.3914 0.0003971677 -0.0018580277 -9.4638036e-05 0.0031441689 -379.3914 0 395200 -379.3914 -379.3914 1.1779102e-05 0.0003784625 -0.00016656004 -0.00017656515 -379.3914 0 395300 -379.3914 -379.3914 5.5722765e-07 1.4641172e-07 6.8373363e-07 8.4153758e-07 -379.3914 0 395400 -379.3914 -379.3914 -7.9220539e-09 -1.0198835e-08 -3.1148378e-09 -1.0452489e-08 -379.3914 0 395433 -379.3914 -379.3914 3.8941707e-09 1.1541989e-08 2.3494846e-09 -2.2089617e-09 -379.3914 0 Loop time of 7.44514 on 1 procs for 813 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 = -379.389208704 -379.39139545 -379.39139545 Force two-norm initial, final = 0.900836 1.18906e-11 Force max component initial, final = 0.80908 1.01871e-11 Final line search alpha, max atom move = 1 1.01871e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0967 | 6.0967 | 6.0967 | 0.0 | 81.89 Neigh | 0.43419 | 0.43419 | 0.43419 | 0.0 | 5.83 Comm | 0.36416 | 0.36416 | 0.36416 | 0.0 | 4.89 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.24 Other | | 0.5318 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395433 -379.29661 -379.29661 244.57608 -506.91716 199.28141 1041.364 -379.29661 0 395500 -379.29956 -379.29956 -41.549785 -19.219079 -13.344264 -92.086012 -379.29956 0 395600 -379.29969 -379.29969 1.3987622 2.4023909 -0.99826093 2.7921566 -379.29969 0 395700 -379.2997 -379.2997 0.99740036 0.48483906 1.4705759 1.0367861 -379.2997 0 395800 -379.29971 -379.29971 0.15455905 0.204364 -0.8773373 1.1366504 -379.29971 0 395900 -379.29971 -379.29971 -0.15305952 0.01376739 -0.28447887 -0.18846707 -379.29971 0 396000 -379.29971 -379.29971 -0.0075773092 -0.018290522 -0.038885678 0.034444273 -379.29971 0 396100 -379.29971 -379.29971 -0.024321713 0.001499578 0.011162339 -0.085627055 -379.29971 0 396200 -379.29971 -379.29971 -8.1786937e-06 -8.3071131e-05 5.5557779e-05 2.9772709e-06 -379.29971 0 396300 -379.29971 -379.29971 8.7077727e-08 6.9679702e-08 1.698693e-07 2.1684181e-08 -379.29971 0 396356 -379.29971 -379.29971 -3.808777e-09 -1.215831e-08 5.3650546e-09 -4.6330757e-09 -379.29971 0 Loop time of 8.53345 on 1 procs for 923 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 = -379.296608223 -379.299707094 -379.299707094 Force two-norm initial, final = 1.06757 2.03813e-11 Force max component initial, final = 0.91891 1.07339e-11 Final line search alpha, max atom move = 1 1.07339e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0125 | 7.0125 | 7.0125 | 0.0 | 82.18 Neigh | 0.67385 | 0.67385 | 0.67385 | 0.0 | 7.90 Comm | 0.22716 | 0.22716 | 0.22716 | 0.0 | 2.66 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.02 Other | | 0.6174 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 138 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 : 396356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396356 -379.2331 -379.2331 123.70473 -11.073427 -218.61969 600.80731 -379.2331 0 396400 -379.23423 -379.23423 15.084186 32.852207 -8.4489651 20.849317 -379.23423 0 396500 -379.23429 -379.23429 -0.58925669 -0.60221016 -1.8952618 0.72970189 -379.23429 0 396600 -379.23429 -379.23429 -0.33246967 -0.37331116 -0.34529154 -0.2788063 -379.23429 0 396700 -379.2343 -379.2343 -0.093358474 -0.17108031 -0.045531377 -0.063463731 -379.2343 0 396800 -379.2343 -379.2343 -0.007505146 -0.0070185978 -0.0088002598 -0.0066965804 -379.2343 0 396900 -379.2343 -379.2343 0.00015241023 0.0001604727 0.00021311607 8.3641913e-05 -379.2343 0 397000 -379.2343 -379.2343 -3.0834323e-06 -1.1410075e-05 -1.7148995e-05 1.9308773e-05 -379.2343 0 397100 -379.2343 -379.2343 3.5636344e-08 5.41816e-08 1.5766749e-08 3.6960682e-08 -379.2343 0 397200 -379.2343 -379.2343 5.7791796e-09 -1.021482e-09 1.2453324e-08 5.9056964e-09 -379.2343 0 397216 -379.2343 -379.2343 6.1475579e-09 1.2397504e-08 6.8752934e-09 -8.3012389e-10 -379.2343 0 Loop time of 8.06501 on 1 procs for 860 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 = -379.233104148 -379.234295053 -379.234295053 Force two-norm initial, final = 0.590405 1.70775e-11 Force max component initial, final = 0.530282 1.09434e-11 Final line search alpha, max atom move = 1 1.09434e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4709 | 6.4709 | 6.4709 | 0.0 | 80.23 Neigh | 0.66681 | 0.66681 | 0.66681 | 0.0 | 8.27 Comm | 0.19237 | 0.19237 | 0.19237 | 0.0 | 2.39 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.018107 | 0.018107 | 0.018107 | 0.0 | 0.22 Other | | 0.7164 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 148 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397216 -379.12027 -379.12027 187.00093 -514.91249 156.41562 919.49966 -379.12027 0 397300 -379.12371 -379.12371 74.575793 106.33222 46.038392 71.356773 -379.12371 0 397400 -379.1238 -379.1238 -2.5760449 12.538716 23.353104 -43.619954 -379.1238 0 397500 -379.12381 -379.12381 0.54961828 -0.41515497 -0.41308631 2.4770961 -379.12381 0 397600 -379.12381 -379.12381 0.032922032 -0.046499546 0.0015298221 0.14373582 -379.12381 0 397700 -379.12381 -379.12381 0.0014537012 -0.004540044 0.0086644082 0.00023673932 -379.12381 0 397800 -379.12381 -379.12381 -0.0032464032 -0.0025715512 -0.0049182416 -0.0022494168 -379.12381 0 397900 -379.12381 -379.12381 6.8006894e-08 5.1261696e-06 1.4397445e-05 -1.9319594e-05 -379.12381 0 397906 -379.12381 -379.12381 1.1226605e-05 1.0493092e-05 9.7061061e-06 1.3480618e-05 -379.12381 0 Loop time of 7.03794 on 1 procs for 690 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 = -379.120267862 -379.123812307 -379.123812307 Force two-norm initial, final = 0.985722 1.9059e-08 Force max component initial, final = 0.81165 1.18978e-08 Final line search alpha, max atom move = 1 1.18978e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3385 | 5.3385 | 5.3385 | 0.0 | 75.85 Neigh | 1.0766 | 1.0766 | 1.0766 | 0.0 | 15.30 Comm | 0.19792 | 0.19792 | 0.19792 | 0.0 | 2.81 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.02 Other | | 0.4231 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 244 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397906 -379.01038 -379.01038 164.06445 -523.39181 154.3376 861.24757 -379.01038 0 398000 -379.01359 -379.01359 -6.1391535 -12.729299 0.30322835 -5.9913901 -379.01359 0 398100 -379.01365 -379.01365 -1.9141377 -5.5816001 3.6689142 -3.8297272 -379.01365 0 398200 -379.01365 -379.01365 -0.85623715 0.25685035 -0.89524113 -1.9303207 -379.01365 0 398300 -379.01365 -379.01365 0.080574959 0.1264719 0.083111238 0.032141743 -379.01365 0 398400 -379.01365 -379.01365 0.00061456318 0.0046541394 0.0023854915 -0.0051959413 -379.01365 0 398500 -379.01365 -379.01365 0.00078195017 0.00071702038 0.00067788463 0.00095094551 -379.01365 0 398600 -379.01365 -379.01365 3.7081362e-06 8.3926943e-05 -9.7159622e-05 2.4357088e-05 -379.01365 0 398700 -379.01365 -379.01365 1.8425742e-08 2.7901886e-08 2.8245361e-08 -8.7002139e-10 -379.01365 0 Loop time of 7.26406 on 1 procs for 794 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 = -379.010377814 -379.013649858 -379.013649858 Force two-norm initial, final = 0.947167 5.51818e-11 Force max component initial, final = 0.760382 2.49396e-11 Final line search alpha, max atom move = 1 2.49396e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.086 | 6.086 | 6.086 | 0.0 | 83.78 Neigh | 0.47606 | 0.47606 | 0.47606 | 0.0 | 6.55 Comm | 0.15496 | 0.15496 | 0.15496 | 0.0 | 2.13 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.02 Other | | 0.5449 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 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 : 398700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398700 -378.90759 -378.90759 105.34658 -552.40403 85.536253 782.90751 -378.90759 0 398800 -378.91018 -378.91018 1.3539951 40.34537 -2.7967867 -33.486598 -378.91018 0 398900 -378.91022 -378.91022 -7.958677 -4.8529314 -10.901143 -8.1219568 -378.91022 0 399000 -378.91023 -378.91023 0.93090364 1.4457889 1.1062578 0.24066414 -378.91023 0 399100 -378.91023 -378.91023 0.02268316 0.034238637 -0.11220742 0.14601827 -378.91023 0 399200 -378.91023 -378.91023 0.10620195 0.06170455 0.11015765 0.14674366 -378.91023 0 399300 -378.91023 -378.91023 0.038365256 0.022091174 0.09125238 0.0017522137 -378.91023 0 399387 -378.91023 -378.91023 -2.3596645e-05 -0.0013088306 0.00029754302 0.00094049763 -378.91023 0 Loop time of 6.31027 on 1 procs for 687 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 = -378.907589678 -378.910227033 -378.910227033 Force two-norm initial, final = 0.891499 1.45595e-06 Force max component initial, final = 0.691359 1.15621e-06 Final line search alpha, max atom move = 1 1.15621e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0125 | 5.0125 | 5.0125 | 0.0 | 79.43 Neigh | 0.38148 | 0.38148 | 0.38148 | 0.0 | 6.05 Comm | 0.3267 | 0.3267 | 0.3267 | 0.0 | 5.18 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.017833 | 0.017833 | 0.017833 | 0.0 | 0.28 Other | | 0.5715 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 399387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399387 -378.81743 -378.81743 224.31432 -405.23864 80.164665 998.01693 -378.81743 0 399400 -378.81912 -378.81912 183.47902 212.73647 29.820358 307.88024 -378.81912 0 399500 -378.82014 -378.82014 -32.957228 51.588975 -24.615546 -125.84511 -378.82014 0 399600 -378.82021 -378.82021 -7.7544681 -6.9954728 -4.6408704 -11.627061 -378.82021 0 399700 -378.82021 -378.82021 -1.2257035 0.90040689 -1.7790391 -2.7984782 -378.82021 0 399800 -378.82021 -378.82021 -0.019576351 -0.020326322 0.063834773 -0.10223751 -378.82021 0 399860 -378.82021 -378.82021 -0.0075099032 -0.019346358 -0.00957365 0.0063902987 -378.82021 0 Loop time of 4.81224 on 1 procs for 473 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 = -378.817426183 -378.820214357 -378.820214357 Force two-norm initial, final = 0.98608 1.99262e-05 Force max component initial, final = 0.881427 1.70938e-05 Final line search alpha, max atom move = 1 1.70938e-05 Iterations, force evaluations = 473 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4969 | 3.4969 | 3.4969 | 0.0 | 72.67 Neigh | 0.77686 | 0.77686 | 0.77686 | 0.0 | 16.14 Comm | 0.14911 | 0.14911 | 0.14911 | 0.0 | 3.10 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.02 Other | | 0.388 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 146 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 : 399860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399860 -378.74607 -378.74607 118.62987 -319.66385 96.342472 579.21099 -378.74607 0 399900 -378.74746 -378.74746 156.66137 122.91792 208.54715 138.51904 -378.74746 0 400000 -378.74755 -378.74755 9.0358596 0.93670756 21.618641 4.5522301 -378.74755 0 400100 -378.74756 -378.74756 0.15123014 0.8779036 -0.4710441 0.046830924 -378.74756 0 400200 -378.74756 -378.74756 0.15604142 0.031881031 -0.0084335685 0.44467681 -378.74756 0 400300 -378.74756 -378.74756 -0.025609233 0.0535114 0.080117648 -0.21045675 -378.74756 0 400396 -378.74756 -378.74756 -0.0036438211 -0.0046383272 -0.0043141031 -0.001979033 -378.74756 0 Loop time of 5.22804 on 1 procs for 536 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 = -378.746070373 -378.747561253 -378.747561253 Force two-norm initial, final = 0.620777 5.9691e-06 Force max component initial, final = 0.511677 4.09867e-06 Final line search alpha, max atom move = 1 4.09867e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1001 | 4.1001 | 4.1001 | 0.0 | 78.43 Neigh | 0.62719 | 0.62719 | 0.62719 | 0.0 | 12.00 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 2.88 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.02 Other | | 0.3486 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400396 -378.6932 -378.6932 34.903997 -280.60653 70.698199 314.62033 -378.6932 0 400400 -378.69341 -378.69341 -300.43218 -149.85244 -516.38855 -235.05556 -378.69341 0 400500 -378.6938 -378.6938 5.1357161 10.040031 8.3051056 -2.9379886 -378.6938 0 400600 -378.69381 -378.69381 1.1408652 -2.1215842 1.2599697 4.2842101 -378.69381 0 400700 -378.69381 -378.69381 -1.337725 -2.8814755 -0.56309486 -0.56860463 -378.69381 0 400800 -378.69381 -378.69381 -0.70762003 -1.6064732 -0.78929051 0.27290367 -378.69381 0 400900 -378.69381 -378.69381 0.0082264809 0.084138562 0.063666455 -0.12312557 -378.69381 0 401000 -378.69381 -378.69381 -0.0023472585 -0.015121693 0.013079064 -0.0049991459 -378.69381 0 401100 -378.69381 -378.69381 0.00027099916 0.0068048735 0.0098308594 -0.015822735 -378.69381 0 401200 -378.69381 -378.69381 3.0491707e-06 3.7687947e-06 2.8476083e-06 2.5311091e-06 -378.69381 0 401300 -378.69381 -378.69381 1.7849335e-09 -1.3265299e-08 3.7688176e-08 -1.9068077e-08 -378.69381 0 401335 -378.69381 -378.69381 1.4007502e-09 3.8657557e-09 -2.5445196e-09 2.8810144e-09 -378.69381 0 Loop time of 8.25823 on 1 procs for 939 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 = -378.693201047 -378.69380774 -378.69380774 Force two-norm initial, final = 0.401245 5.49428e-12 Force max component initial, final = 0.277979 3.41607e-12 Final line search alpha, max atom move = 1 3.41607e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9851 | 6.9851 | 6.9851 | 0.0 | 84.58 Neigh | 0.16826 | 0.16826 | 0.16826 | 0.0 | 2.04 Comm | 0.37466 | 0.37466 | 0.37466 | 0.0 | 4.54 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.01 Modify | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 0.03 Other | | 0.7275 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 401335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401335 -378.66062 -378.66062 66.580725 -149.84849 46.765133 302.82553 -378.66062 0 401400 -378.66089 -378.66089 10.465365 16.012846 8.2490727 7.1341762 -378.66089 0 401500 -378.66091 -378.66091 -0.67163813 -4.480937 2.474022 -0.0079993629 -378.66091 0 401600 -378.66091 -378.66091 0.33914274 -0.15393331 -0.078166779 1.2495283 -378.66091 0 401700 -378.66091 -378.66091 0.15610016 0.34199027 0.48659943 -0.3602892 -378.66091 0 401800 -378.66091 -378.66091 0.0023842116 0.0027391158 0.002344346 0.0020691731 -378.66091 0 401900 -378.66091 -378.66091 4.2718796e-05 4.5682054e-05 -5.092814e-05 0.00013340247 -378.66091 0 402000 -378.66091 -378.66091 2.708969e-06 5.6108565e-07 4.8287593e-06 2.737062e-06 -378.66091 0 402065 -378.66091 -378.66091 6.3489482e-09 9.4157306e-09 -3.3341812e-09 1.2965295e-08 -378.66091 0 Loop time of 6.60734 on 1 procs for 730 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 = -378.66062456 -378.660906665 -378.660906665 Force two-norm initial, final = 0.313037 6.54944e-11 Force max component initial, final = 0.26757 1.63441e-11 Final line search alpha, max atom move = 1 1.63441e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5188 | 5.5188 | 5.5188 | 0.0 | 83.53 Neigh | 0.30508 | 0.30508 | 0.30508 | 0.0 | 4.62 Comm | 0.20203 | 0.20203 | 0.20203 | 0.0 | 3.06 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.03 Other | | 0.5793 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 402065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402065 -378.65018 -378.65018 0.27781163 -62.141523 -15.235534 78.210493 -378.65018 0 402100 -378.6502 -378.6502 0.22081591 0.60138456 -3.4807122 3.5417754 -378.6502 0 402200 -378.6502 -378.6502 -1.6991026 -1.691913 -3.7481324 0.3427376 -378.6502 0 402300 -378.65021 -378.65021 0.35286975 -0.29050204 0.30094952 1.0481618 -378.65021 0 402400 -378.65021 -378.65021 0.082132157 -0.21564309 0.06129516 0.40074441 -378.65021 0 402500 -378.65021 -378.65021 0.03226085 0.026314986 -0.072914721 0.14338229 -378.65021 0 402596 -378.65021 -378.65021 1.151047e-05 9.9081611e-06 2.5163071e-05 -5.3982182e-07 -378.65021 0 Loop time of 4.65656 on 1 procs for 531 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 = -378.650179727 -378.650205333 -378.650205333 Force two-norm initial, final = 0.0927008 4.26355e-08 Force max component initial, final = 0.0691094 2.2235e-08 Final line search alpha, max atom move = 1 2.2235e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0269 | 4.0269 | 4.0269 | 0.0 | 86.48 Neigh | 0.044179 | 0.044179 | 0.044179 | 0.0 | 0.95 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 3.20 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.03 Other | | 0.4348 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 13 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402596 -378.66327 -378.66327 -46.640794 34.342663 12.71931 -186.98436 -378.66327 0 402600 -378.66329 -378.66329 98.534433 157.40951 147.37226 -9.1784717 -378.66329 0 402700 -378.66338 -378.66338 -3.6752387 11.419681 -7.8387798 -14.606617 -378.66338 0 402800 -378.66338 -378.66338 0.16619683 -0.24591347 1.3877561 -0.64325211 -378.66338 0 402900 -378.66339 -378.66339 0.43713904 1.4580764 -2.1256509 1.9789917 -378.66339 0 403000 -378.66339 -378.66339 0.058704585 0.055739257 0.17081142 -0.050436919 -378.66339 0 403100 -378.66339 -378.66339 0.049151258 0.07257659 -0.015676417 0.0905536 -378.66339 0 403200 -378.66339 -378.66339 0.0018457401 -0.01481495 0.0081208776 0.012231292 -378.66339 0 403213 -378.66339 -378.66339 0.00045025923 0.0011875603 0.0064542454 -0.006291028 -378.66339 0 Loop time of 5.60997 on 1 procs for 617 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 = -378.663270631 -378.66338561 -378.66338561 Force two-norm initial, final = 0.175027 1.62558e-05 Force max component initial, final = 0.165226 5.70293e-06 Final line search alpha, max atom move = 1 5.70293e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6731 | 4.6731 | 4.6731 | 0.0 | 83.30 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 3.81 Comm | 0.21899 | 0.21899 | 0.21899 | 0.0 | 3.90 Output | 0.020652 | 0.020652 | 0.020652 | 0.0 | 0.37 Modify | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 0.03 Other | | 0.4819 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 403213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403213 -378.69899 -378.69899 -114.1342 114.26835 -46.536947 -410.13402 -378.69899 0 403300 -378.69943 -378.69943 -14.123926 -6.1278655 -19.323622 -16.92029 -378.69943 0 403400 -378.69944 -378.69944 -1.2683776 0.59034553 -3.1494857 -1.2459925 -378.69944 0 403500 -378.69944 -378.69944 0.027521262 0.46482652 -0.32123661 -0.061026125 -378.69944 0 403600 -378.69944 -378.69944 0.089393777 -0.37437558 0.43762436 0.20493255 -378.69944 0 403700 -378.69944 -378.69944 0.0010557482 -0.0049899493 -0.0016742904 0.0098314843 -378.69944 0 403800 -378.69944 -378.69944 5.0083007e-06 -4.5089832e-06 -5.0183101e-05 6.9716986e-05 -378.69944 0 403900 -378.69944 -378.69944 2.1875818e-07 -4.1819076e-07 9.8316639e-07 9.1298913e-08 -378.69944 0 403954 -378.69944 -378.69944 2.3254127e-08 5.2450236e-08 1.56343e-07 -1.3903086e-07 -378.69944 0 Loop time of 6.78984 on 1 procs for 741 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 = -378.698985437 -378.699441778 -378.699441778 Force two-norm initial, final = 0.392331 1.92475e-10 Force max component initial, final = 0.362394 1.38134e-10 Final line search alpha, max atom move = 1 1.38134e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4986 | 5.4986 | 5.4986 | 0.0 | 80.98 Neigh | 0.47363 | 0.47363 | 0.47363 | 0.0 | 6.98 Comm | 0.16669 | 0.16669 | 0.16669 | 0.0 | 2.45 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.03 Other | | 0.649 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403954 -378.75592 -378.75592 -59.294969 350.89724 -38.630394 -490.15176 -378.75592 0 404000 -378.75673 -378.75673 1.3376616 -5.0798319 6.3189439 2.7738727 -378.75673 0 404100 -378.75676 -378.75676 -1.679911 -3.3441226 -0.4562309 -1.2393795 -378.75676 0 404200 -378.75676 -378.75676 0.50531389 0.65153705 0.45075098 0.41365363 -378.75676 0 404300 -378.75676 -378.75676 -0.036779518 -0.028746365 -0.030663351 -0.050928839 -378.75676 0 404400 -378.75676 -378.75676 1.5132421e-06 0.00015862399 -3.120671e-06 -0.00015096359 -378.75676 0 404500 -378.75676 -378.75676 -2.3955076e-07 -3.6139144e-07 -1.0597135e-07 -2.5128949e-07 -378.75676 0 404552 -378.75676 -378.75676 -3.1025977e-09 -3.9709586e-09 -4.884933e-09 -4.5190149e-10 -378.75676 0 Loop time of 5.40979 on 1 procs for 598 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.75591638 -378.756764024 -378.756764024 Force two-norm initial, final = 0.554292 8.32371e-12 Force max component initial, final = 0.433053 4.31581e-12 Final line search alpha, max atom move = 1 4.31581e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5764 | 4.5764 | 4.5764 | 0.0 | 84.60 Neigh | 0.21674 | 0.21674 | 0.21674 | 0.0 | 4.01 Comm | 0.18482 | 0.18482 | 0.18482 | 0.0 | 3.42 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.017654 | 0.017654 | 0.017654 | 0.0 | 0.33 Other | | 0.4138 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 404552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404552 -378.83166 -378.83166 -118.04798 378.8886 -62.737372 -670.29516 -378.83166 0 404600 -378.83325 -378.83325 50.152852 107.49498 56.788897 -13.825317 -378.83325 0 404700 -378.83333 -378.83333 -4.2302449 -4.2753439 -0.92171646 -7.4936743 -378.83333 0 404800 -378.83333 -378.83333 -0.31051145 -0.78353051 0.4779973 -0.62600115 -378.83333 0 404900 -378.83333 -378.83333 0.096034675 0.11689705 -0.0044688853 0.17567586 -378.83333 0 404991 -378.83333 -378.83333 0.00027327063 0.00027954327 0.00024637835 0.00029389028 -378.83333 0 Loop time of 4.12069 on 1 procs for 439 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 = -378.831655037 -378.833333109 -378.833333109 Force two-norm initial, final = 0.711404 6.66258e-07 Force max component initial, final = 0.59217 2.59656e-07 Final line search alpha, max atom move = 1 2.59656e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2903 | 3.2903 | 3.2903 | 0.0 | 79.85 Neigh | 0.31149 | 0.31149 | 0.31149 | 0.0 | 7.56 Comm | 0.1813 | 0.1813 | 0.1813 | 0.0 | 4.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.02 Other | | 0.3364 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404991 -378.92639 -378.92639 -202.72721 393.98407 -79.808667 -922.35705 -378.92639 0 405000 -378.92799 -378.92799 324.53251 371.03435 420.47272 182.09047 -378.92799 0 405100 -378.92893 -378.92893 11.623122 -4.5837657 50.154488 -10.701355 -378.92893 0 405200 -378.92898 -378.92898 1.4243284 0.85269738 1.6379704 1.7823175 -378.92898 0 405300 -378.92899 -378.92899 0.085975036 -0.16978887 0.59674437 -0.16903039 -378.92899 0 405400 -378.92899 -378.92899 0.037104697 0.16796356 0.034728638 -0.091378105 -378.92899 0 405500 -378.92899 -378.92899 0.044361834 0.092097009 -0.0002854872 0.04127398 -378.92899 0 405600 -378.92899 -378.92899 0.019988025 0.030555845 0.011187989 0.018220241 -378.92899 0 405700 -378.92899 -378.92899 -3.4404327e-05 -0.0021025479 0.0013689898 0.00063034514 -378.92899 0 405800 -378.92899 -378.92899 6.0363691e-08 5.4821502e-08 9.0108133e-08 3.6161437e-08 -378.92899 0 405897 -378.92899 -378.92899 -1.5118714e-09 7.0291114e-10 4.9072326e-10 -5.7292485e-09 -378.92899 0 Loop time of 8.37927 on 1 procs for 906 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 = -378.926386747 -378.928986471 -378.928986471 Force two-norm initial, final = 0.921958 6.39948e-12 Force max component initial, final = 0.814726 5.06114e-12 Final line search alpha, max atom move = 1 5.06114e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8901 | 6.8901 | 6.8901 | 0.0 | 82.23 Neigh | 0.4693 | 0.4693 | 0.4693 | 0.0 | 5.60 Comm | 0.29588 | 0.29588 | 0.29588 | 0.0 | 3.53 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 0.02 Other | | 0.7217 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 126 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 : 405897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405897 -379.03446 -379.03446 -250.15657 486.51668 -204.30209 -1032.6843 -379.03446 0 405900 -379.03488 -379.03488 -197.77388 -129.83852 -31.083689 -432.39944 -379.03488 0 406000 -379.03771 -379.03771 -0.53670484 1.2982891 2.4598072 -5.3682108 -379.03771 0 406100 -379.03778 -379.03778 0.16448346 2.4864663 -3.4718714 1.4788555 -379.03778 0 406200 -379.03778 -379.03778 0.7647083 0.76939172 0.63781979 0.8869134 -379.03778 0 406300 -379.03778 -379.03778 0.010938233 0.0093383749 0.011560735 0.01191559 -379.03778 0 406400 -379.03778 -379.03778 -1.043261e-05 4.2944136e-06 7.5978865e-06 -4.3190129e-05 -379.03778 0 406491 -379.03778 -379.03778 1.0886942e-07 6.3204715e-07 5.4162003e-07 -8.4705893e-07 -379.03778 0 Loop time of 5.802 on 1 procs for 594 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 = -379.034464649 -379.037780257 -379.037780257 Force two-norm initial, final = 1.06079 1.09198e-09 Force max component initial, final = 0.911972 7.48129e-10 Final line search alpha, max atom move = 1 7.48129e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4213 | 4.4213 | 4.4213 | 0.0 | 76.20 Neigh | 0.70732 | 0.70732 | 0.70732 | 0.0 | 12.19 Comm | 0.19437 | 0.19437 | 0.19437 | 0.0 | 3.35 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.02 Other | | 0.4774 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 137 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 : 406491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406491 -379.14846 -379.14846 -329.2378 412.06531 -177.29027 -1222.4884 -379.14846 0 406500 -379.15101 -379.15101 177.62335 263.13734 68.099214 201.63349 -379.15101 0 406600 -379.15244 -379.15244 83.056037 116.92062 109.8695 22.377993 -379.15244 0 406700 -379.15256 -379.15256 -2.2135708 -14.758596 -2.0860153 10.203899 -379.15256 0 406800 -379.15256 -379.15256 0.3474926 0.4884946 -1.1753867 1.7293699 -379.15256 0 406900 -379.15256 -379.15256 0.18475309 0.3011833 0.17616118 0.076914775 -379.15256 0 406999 -379.15256 -379.15256 0.03996862 0.046410318 0.080485787 -0.0069902436 -379.15256 0 Loop time of 5.45845 on 1 procs for 508 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 = -379.14845798 -379.152564597 -379.152564597 Force two-norm initial, final = 1.18739 0.000108428 Force max component initial, final = 1.07934 7.10493e-05 Final line search alpha, max atom move = 1 7.10493e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8873 | 3.8873 | 3.8873 | 0.0 | 71.22 Neigh | 1.0371 | 1.0371 | 1.0371 | 0.0 | 19.00 Comm | 0.22452 | 0.22452 | 0.22452 | 0.0 | 4.11 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.02 Other | | 0.3082 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 216 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406999 -379.26226 -379.26226 -278.30796 515.00658 -164.80355 -1185.1269 -379.26226 0 407000 -379.26258 -379.26258 297.53867 243.18536 163.20122 486.22943 -379.26258 0 407100 -379.26606 -379.26606 -30.183542 -61.606722 -65.483871 36.539968 -379.26606 0 407200 -379.2662 -379.2662 -19.688474 -3.4806264 -19.164857 -36.41994 -379.2662 0 407300 -379.26621 -379.26621 -0.31779151 0.18552601 -1.3536188 0.21471825 -379.26621 0 407400 -379.26621 -379.26621 0.048516042 -1.026202 0.83143397 0.34031613 -379.26621 0 407500 -379.26621 -379.26621 -0.0031486492 -0.01068196 -0.0017816227 0.0030176346 -379.26621 0 407554 -379.26621 -379.26621 -0.038572456 -0.045504604 -0.014017745 -0.05619502 -379.26621 0 Loop time of 6.19808 on 1 procs for 555 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 = -379.262255659 -379.266210276 -379.266210276 Force two-norm initial, final = 1.18548 6.51363e-05 Force max component initial, final = 1.04606 4.96094e-05 Final line search alpha, max atom move = 1 4.96094e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0674 | 4.0674 | 4.0674 | 0.0 | 65.62 Neigh | 1.4304 | 1.4304 | 1.4304 | 0.0 | 23.08 Comm | 0.20185 | 0.20185 | 0.20185 | 0.0 | 3.26 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.02 Other | | 0.497 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 291 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407554 -379.36526 -379.36526 -184.4276 473.86047 -135.67649 -891.46677 -379.36526 0 407600 -379.36779 -379.36779 -59.981652 -6.6536756 -18.112568 -155.17871 -379.36779 0 407700 -379.36804 -379.36804 -4.0783609 -5.3154142 -4.454207 -2.4654615 -379.36804 0 407800 -379.36806 -379.36806 -0.42240887 -0.54203562 -0.23213791 -0.49305309 -379.36806 0 407900 -379.36806 -379.36806 -0.50972054 -1.3656221 -0.34984836 0.18630883 -379.36806 0 408000 -379.36806 -379.36806 -0.0078828913 -0.0094552888 -0.004946587 -0.0092467981 -379.36806 0 408100 -379.36806 -379.36806 4.141372e-06 -2.61763e-05 -1.944241e-06 4.0544657e-05 -379.36806 0 408200 -379.36806 -379.36806 -1.5011214e-08 2.8885462e-08 4.1335776e-08 -1.1525488e-07 -379.36806 0 408260 -379.36806 -379.36806 2.056753e-08 1.8793959e-08 8.6827286e-08 -4.3918655e-08 -379.36806 0 Loop time of 7.28232 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.365264282 -379.368062985 -379.368062985 Force two-norm initial, final = 0.934673 9.1612e-11 Force max component initial, final = 0.786668 7.66171e-11 Final line search alpha, max atom move = 1 7.66171e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5513 | 5.5513 | 5.5513 | 0.0 | 76.23 Neigh | 0.92256 | 0.92256 | 0.92256 | 0.0 | 12.67 Comm | 0.32565 | 0.32565 | 0.32565 | 0.0 | 4.47 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.02 Other | | 0.4808 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 244 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408260 -379.44669 -379.44669 -143.84459 386.71048 -111.72353 -706.52072 -379.44669 0 408300 -379.44831 -379.44831 -42.495247 -101.01758 -30.776237 4.3080771 -379.44831 0 408400 -379.44849 -379.44849 14.543133 28.351023 6.9846728 8.293702 -379.44849 0 408500 -379.4485 -379.4485 0.21427389 3.2539561 0.17210516 -2.7832396 -379.4485 0 408600 -379.4485 -379.4485 -0.22687871 -0.39019842 0.036944547 -0.32738226 -379.4485 0 408700 -379.4485 -379.4485 0.075517486 -0.38035079 0.27528554 0.33161771 -379.4485 0 408800 -379.4485 -379.4485 0.0072137982 0.015977908 0.0052815709 0.00038191619 -379.4485 0 408810 -379.4485 -379.4485 0.00044896246 -0.00040590851 0.0068281788 -0.0050753829 -379.4485 0 Loop time of 5.33982 on 1 procs for 550 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 = -379.446688214 -379.44850117 -379.44850117 Force two-norm initial, final = 0.746431 8.05296e-06 Force max component initial, final = 0.623363 6.02439e-06 Final line search alpha, max atom move = 1 6.02439e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1026 | 4.1026 | 4.1026 | 0.0 | 76.83 Neigh | 0.582 | 0.582 | 0.582 | 0.0 | 10.90 Comm | 0.20197 | 0.20197 | 0.20197 | 0.0 | 3.78 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.02 Other | | 0.4516 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 408810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408810 -379.49812 -379.49812 -135.82809 208.08798 -109.44858 -506.12367 -379.49812 0 408900 -379.49896 -379.49896 -25.186324 -24.981138 -22.363028 -28.214805 -379.49896 0 409000 -379.49898 -379.49898 -0.13441846 0.53519715 -2.169748 1.2312954 -379.49898 0 409100 -379.49898 -379.49898 0.030967346 -0.65916153 -0.77186343 1.523927 -379.49898 0 409200 -379.49898 -379.49898 0.38596835 -0.25333501 0.15877358 1.2524665 -379.49898 0 409300 -379.49898 -379.49898 -0.0017912915 -0.01455539 0.014544564 -0.0053630484 -379.49898 0 409400 -379.49898 -379.49898 2.9308461e-06 7.9354888e-05 5.9661819e-05 -0.00013022417 -379.49898 0 409500 -379.49898 -379.49898 -1.0281269e-07 -4.2393435e-06 2.0691375e-06 1.8617679e-06 -379.49898 0 409600 -379.49898 -379.49898 -1.3995677e-08 -1.545713e-08 -2.0493447e-08 -6.0364531e-09 -379.49898 0 409609 -379.49898 -379.49898 -3.3170244e-08 -1.6982512e-08 -8.9682839e-08 7.154619e-09 -379.49898 0 Loop time of 7.57692 on 1 procs for 799 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 = -379.498122671 -379.498979993 -379.498979993 Force two-norm initial, final = 0.511411 8.43129e-11 Force max component initial, final = 0.446498 7.91149e-11 Final line search alpha, max atom move = 1 7.91149e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0681 | 6.0681 | 6.0681 | 0.0 | 80.09 Neigh | 0.65409 | 0.65409 | 0.65409 | 0.0 | 8.63 Comm | 0.23586 | 0.23586 | 0.23586 | 0.0 | 3.11 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.03 Other | | 0.6167 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 142 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 : 409609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409609 -379.51459 -379.51459 21.198157 219.48892 -26.334989 -129.55946 -379.51459 0 409700 -379.51475 -379.51475 -1.9587274 0.35422726 24.02196 -30.252369 -379.51475 0 409800 -379.51475 -379.51475 1.1607181 -2.6308543 3.6373113 2.4756972 -379.51475 0 409900 -379.51475 -379.51475 0.35565353 1.1622441 -0.34953926 0.25425578 -379.51475 0 410000 -379.51475 -379.51475 -1.9042715 -1.9548802 -4.3120176 0.5540832 -379.51475 0 410100 -379.51475 -379.51475 0.36208793 -0.5291642 1.7561741 -0.14074606 -379.51475 0 410200 -379.51475 -379.51475 -0.11185849 -0.19965587 -0.067518108 -0.068401489 -379.51475 0 410300 -379.51475 -379.51475 0.045974636 0.067448603 0.066920376 0.0035549298 -379.51475 0 410400 -379.51475 -379.51475 1.36382e-05 6.7769349e-05 -3.565968e-05 8.8049311e-06 -379.51475 0 410500 -379.51475 -379.51475 1.4892225e-05 -1.6087711e-05 3.6650269e-05 2.4114117e-05 -379.51475 0 410600 -379.51475 -379.51475 2.2262394e-08 4.0956403e-08 -1.2002209e-08 3.7832989e-08 -379.51475 0 410614 -379.51475 -379.51475 1.6015927e-08 -3.7596481e-09 -3.5120236e-08 8.6927667e-08 -379.51475 0 Loop time of 8.83577 on 1 procs for 1005 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 = -379.514589906 -379.51475233 -379.51475233 Force two-norm initial, final = 0.232305 8.3068e-11 Force max component initial, final = 0.19361 7.66838e-11 Final line search alpha, max atom move = 1 7.66838e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6051 | 7.6051 | 7.6051 | 0.0 | 86.07 Neigh | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.92 Comm | 0.21075 | 0.21075 | 0.21075 | 0.0 | 2.39 Output | 0.016757 | 0.016757 | 0.016757 | 0.0 | 0.19 Modify | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 0.02 Other | | 0.8313 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 410614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410614 -379.49507 -379.49507 35.403069 -147.97759 32.101695 222.0851 -379.49507 0 410700 -379.49525 -379.49525 6.265111 5.135067 5.2227714 8.4374945 -379.49525 0 410800 -379.49525 -379.49525 -0.14661032 1.8320478 -6.0545306 3.7826518 -379.49525 0 410900 -379.49526 -379.49526 0.0065680879 0.074585678 -0.17834539 0.12346397 -379.49526 0 411000 -379.49526 -379.49526 -0.0022296695 -0.019085794 0.025515179 -0.013118393 -379.49526 0 411100 -379.49526 -379.49526 -0.00026166162 -0.00011695461 -0.00044176391 -0.00022626634 -379.49526 0 411200 -379.49526 -379.49526 -3.5109242e-07 5.8324486e-07 2.5804719e-07 -1.8945693e-06 -379.49526 0 411249 -379.49526 -379.49526 -6.931804e-09 7.8032897e-09 -1.2631218e-08 -1.5967484e-08 -379.49526 0 Loop time of 5.6722 on 1 procs for 635 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 = -379.49506542 -379.495255311 -379.495255311 Force two-norm initial, final = 0.244613 1.9817e-11 Force max component initial, final = 0.195903 1.40842e-11 Final line search alpha, max atom move = 1 1.40842e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7647 | 4.7647 | 4.7647 | 0.0 | 84.00 Neigh | 0.18774 | 0.18774 | 0.18774 | 0.0 | 3.31 Comm | 0.23464 | 0.23464 | 0.23464 | 0.0 | 4.14 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.03 Other | | 0.4834 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 411249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411249 -379.4407 -379.4407 192.84079 -145.17644 116.1845 607.51431 -379.4407 0 411300 -379.44169 -379.44169 9.5582555 -60.257185 0.43262906 88.499322 -379.44169 0 411400 -379.44177 -379.44177 -0.45254917 -0.24796828 -0.82354842 -0.28613082 -379.44177 0 411500 -379.44177 -379.44177 0.58095474 0.90595861 -0.29835215 1.1352578 -379.44177 0 411600 -379.44177 -379.44177 0.20025378 0.094299697 0.33771033 0.1687513 -379.44177 0 411700 -379.44177 -379.44177 0.019070481 -0.087186672 -0.59317783 0.73757594 -379.44177 0 411800 -379.44177 -379.44177 0.0022889864 -0.0042414659 0.043528342 -0.032419916 -379.44177 0 411900 -379.44177 -379.44177 8.8941495e-05 0.00013206298 -0.0028798044 0.0030145659 -379.44177 0 412000 -379.44177 -379.44177 -1.3312459e-05 0.00017643905 0.00022425716 -0.00044063359 -379.44177 0 412100 -379.44177 -379.44177 1.5953369e-07 1.5510076e-07 5.7918427e-08 2.6558187e-07 -379.44177 0 412200 -379.44177 -379.44177 -2.1409786e-08 -2.4567696e-08 -9.5945818e-08 5.6284155e-08 -379.44177 0 412297 -379.44177 -379.44177 -1.4646683e-11 -1.8679559e-09 4.5043685e-09 -2.6803527e-09 -379.44177 0 Loop time of 9.26342 on 1 procs for 1048 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 = -379.440703257 -379.441772372 -379.441772372 Force two-norm initial, final = 0.580938 8.19077e-12 Force max component initial, final = 0.535908 3.97376e-12 Final line search alpha, max atom move = 1 3.97376e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8005 | 7.8005 | 7.8005 | 0.0 | 84.21 Neigh | 0.30835 | 0.30835 | 0.30835 | 0.0 | 3.33 Comm | 0.31038 | 0.31038 | 0.31038 | 0.0 | 3.35 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.002347 | 0.002347 | 0.002347 | 0.0 | 0.03 Other | | 0.8414 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 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 : 412297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412297 -379.35688 -379.35688 225.63069 -356.25163 79.39207 953.75161 -379.35688 0 412300 -379.35741 -379.35741 362.24585 1025.7881 -419.73389 480.68332 -379.35741 0 412400 -379.35929 -379.35929 10.542951 0.14239213 2.4624779 29.023982 -379.35929 0 412500 -379.35932 -379.35932 -0.69796213 -0.91151951 -0.75691584 -0.42545104 -379.35932 0 412600 -379.35932 -379.35932 3.2754945 5.9802714 -3.8989861 7.7451982 -379.35932 0 412700 -379.35932 -379.35932 0.039671529 0.005039398 0.19820261 -0.084227424 -379.35932 0 412800 -379.35932 -379.35932 9.0627379e-05 0.00033279418 -0.00014746509 8.6553052e-05 -379.35932 0 412900 -379.35932 -379.35932 1.5679587e-08 -4.6028065e-09 8.4466928e-08 -3.282536e-08 -379.35932 0 412928 -379.35932 -379.35932 2.5935786e-08 1.5236055e-08 -4.555474e-08 1.0812604e-07 -379.35932 0 Loop time of 5.80468 on 1 procs for 631 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 = -379.356877352 -379.359322704 -379.359322704 Force two-norm initial, final = 0.929636 1.6619e-10 Force max component initial, final = 0.841461 9.53811e-11 Final line search alpha, max atom move = 1 9.53811e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5117 | 4.5117 | 4.5117 | 0.0 | 77.73 Neigh | 0.43411 | 0.43411 | 0.43411 | 0.0 | 7.48 Comm | 0.24434 | 0.24434 | 0.24434 | 0.0 | 4.21 Output | 0.016538 | 0.016538 | 0.016538 | 0.0 | 0.28 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.02 Other | | 0.5966 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 412928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412928 -379.2534 -379.2534 241.69836 -396.08964 107.9621 1013.2226 -379.2534 0 413000 -379.25679 -379.25679 88.601021 179.11754 77.211247 9.474277 -379.25679 0 413100 -379.25697 -379.25697 12.148736 55.829634 -23.225079 3.8416523 -379.25697 0 413200 -379.25701 -379.25701 1.4705553 1.2348076 3.8825108 -0.70565245 -379.25701 0 413300 -379.25701 -379.25701 -0.8243741 -1.0434749 -1.8803355 0.45068801 -379.25701 0 413400 -379.25701 -379.25701 0.017566436 0.0085912431 0.010370631 0.033737435 -379.25701 0 413437 -379.25701 -379.25701 -0.0098924908 -0.0081239689 -0.010549394 -0.01100411 -379.25701 0 Loop time of 5.3852 on 1 procs for 509 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 = -379.253401856 -379.257009465 -379.257009465 Force two-norm initial, final = 1.00471 1.66338e-05 Force max component initial, final = 0.894091 9.70879e-06 Final line search alpha, max atom move = 1 9.70879e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8351 | 3.8351 | 3.8351 | 0.0 | 71.22 Neigh | 0.93248 | 0.93248 | 0.93248 | 0.0 | 17.32 Comm | 0.22461 | 0.22461 | 0.22461 | 0.0 | 4.17 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.017392 | 0.017392 | 0.017392 | 0.0 | 0.32 Other | | 0.3754 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413437 -379.14068 -379.14068 261.93735 -455.48956 125.27115 1116.0305 -379.14068 0 413500 -379.14436 -379.14436 36.104287 40.385836 17.873412 50.053612 -379.14436 0 413600 -379.14452 -379.14452 -3.8497828 4.2624974 -4.439375 -11.372471 -379.14452 0 413700 -379.14453 -379.14453 -0.088588052 0.011921187 0.13356887 -0.41125421 -379.14453 0 413800 -379.14453 -379.14453 -0.0094515107 -0.86486391 -0.60019841 1.4367078 -379.14453 0 413900 -379.14453 -379.14453 0.0075858927 0.014175864 -0.0011920612 0.0097738749 -379.14453 0 414000 -379.14453 -379.14453 0.00030260912 0.0036682678 0.0013363385 -0.0040967789 -379.14453 0 414100 -379.14453 -379.14453 4.690583e-07 4.4862023e-06 -6.1768782e-06 3.0978508e-06 -379.14453 0 414200 -379.14453 -379.14453 -5.5763983e-10 -3.8214735e-08 5.6998402e-08 -2.0456586e-08 -379.14453 0 414271 -379.14453 -379.14453 6.8732398e-09 1.672644e-08 -6.1228284e-09 1.0016108e-08 -379.14453 0 Loop time of 7.68774 on 1 procs for 834 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 = -379.140678199 -379.144528721 -379.144528721 Force two-norm initial, final = 1.11356 1.96991e-11 Force max component initial, final = 0.985059 1.47705e-11 Final line search alpha, max atom move = 1 1.47705e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2815 | 6.2815 | 6.2815 | 0.0 | 81.71 Neigh | 0.53639 | 0.53639 | 0.53639 | 0.0 | 6.98 Comm | 0.24308 | 0.24308 | 0.24308 | 0.0 | 3.16 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.034339 | 0.034339 | 0.034339 | 0.0 | 0.45 Other | | 0.5921 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 414271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414271 -379.02575 -379.02575 221.26869 -455.95761 140.67547 979.0882 -379.02575 0 414300 -379.02915 -379.02915 35.402492 -29.00743 -17.930508 153.14541 -379.02915 0 414400 -379.02954 -379.02954 -26.938095 -23.596419 3.5295103 -60.747376 -379.02954 0 414500 -379.02956 -379.02956 -0.44267166 -1.9889236 -0.36502355 1.0259322 -379.02956 0 414600 -379.02956 -379.02956 -0.1919935 -0.066102253 0.58419361 -1.0940719 -379.02956 0 414700 -379.02956 -379.02956 -0.75320325 -1.0365341 1.1719933 -2.3950689 -379.02956 0 414800 -379.02956 -379.02956 0.033873975 -0.04744908 0.11084128 0.038229722 -379.02956 0 414806 -379.02956 -379.02956 0.00015415035 0.0017501515 -0.0051559819 0.0038682815 -379.02956 0 Loop time of 5.11068 on 1 procs for 535 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.025750589 -379.029558926 -379.029558926 Force two-norm initial, final = 1.01035 1.50502e-05 Force max component initial, final = 0.864377 4.55245e-06 Final line search alpha, max atom move = 1 4.55245e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8962 | 3.8962 | 3.8962 | 0.0 | 76.24 Neigh | 0.52381 | 0.52381 | 0.52381 | 0.0 | 10.25 Comm | 0.17039 | 0.17039 | 0.17039 | 0.0 | 3.33 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.017483 | 0.017483 | 0.017483 | 0.0 | 0.34 Other | | 0.5026 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 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 : 414806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414806 -378.91635 -378.91635 141.71263 -559.2932 125.13863 859.29246 -378.91635 0 414900 -378.91949 -378.91949 37.715952 35.166944 25.584015 52.396898 -378.91949 0 415000 -378.91952 -378.91952 0.19337011 0.45814182 0.30232183 -0.18035333 -378.91952 0 415100 -378.91952 -378.91952 1.3788145 3.2081735 2.3749571 -1.4466872 -378.91952 0 415200 -378.91952 -378.91952 0.014052868 0.0036281248 -0.019705228 0.058235707 -378.91952 0 415300 -378.91952 -378.91952 0.0050654999 -0.021678779 0.014023895 0.022851384 -378.91952 0 415400 -378.91952 -378.91952 0.00051579435 0.00029508411 0.0014199639 -0.00016766497 -378.91952 0 415448 -378.91952 -378.91952 6.2031761e-05 7.2524461e-05 9.4685514e-05 1.888531e-05 -378.91952 0 Loop time of 6.02822 on 1 procs for 642 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 = -378.916349785 -378.919520582 -378.919520582 Force two-norm initial, final = 0.957695 1.13279e-07 Force max component initial, final = 0.758791 8.3618e-08 Final line search alpha, max atom move = 1 8.3618e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5985 | 4.5985 | 4.5985 | 0.0 | 76.28 Neigh | 0.4917 | 0.4917 | 0.4917 | 0.0 | 8.16 Comm | 0.3282 | 0.3282 | 0.3282 | 0.0 | 5.44 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.29 Other | | 0.5918 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 116 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 : 415448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415448 -378.81732 -378.81732 123.76218 -512.54947 67.745867 816.09013 -378.81732 0 415500 -378.81983 -378.81983 6.5381233 13.949249 22.999945 -17.334824 -378.81983 0 415600 -378.82 -378.82 0.75537457 1.8737384 0.82468606 -0.43230078 -378.82 0 415700 -378.82001 -378.82001 -1.0781841 0.69456827 -5.5699465 1.6408257 -378.82001 0 415800 -378.82001 -378.82001 -0.046545298 -0.34594375 -0.41521828 0.62152614 -378.82001 0 415814 -378.82001 -378.82001 -0.013201646 -0.010089923 -0.02118329 -0.0083317252 -378.82001 0 Loop time of 3.61385 on 1 procs for 366 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 = -378.817321908 -378.820009544 -378.820009544 Force two-norm initial, final = 0.891879 4.26858e-05 Force max component initial, final = 0.720781 1.87115e-05 Final line search alpha, max atom move = 1 1.87115e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.85 | 2.85 | 2.85 | 0.0 | 78.86 Neigh | 0.38206 | 0.38206 | 0.38206 | 0.0 | 10.57 Comm | 0.24018 | 0.24018 | 0.24018 | 0.0 | 6.65 Output | 0.01643 | 0.01643 | 0.01643 | 0.0 | 0.45 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.1243 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 415814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415814 -378.73524 -378.73524 209.98174 -300.95923 56.031725 874.87274 -378.73524 0 415900 -378.73726 -378.73726 36.155391 94.662168 -5.617281 19.421286 -378.73726 0 416000 -378.73735 -378.73735 9.2430456 -3.0458063 6.4665834 24.30836 -378.73735 0 416100 -378.73736 -378.73736 -5.4044883 -3.6475887 -6.6073481 -5.958528 -378.73736 0 416200 -378.73736 -378.73736 0.23644812 0.37734848 -0.032686374 0.36468224 -378.73736 0 416300 -378.73736 -378.73736 -0.022045445 -0.024580958 -0.035573478 -0.0059818999 -378.73736 0 416400 -378.73736 -378.73736 -0.00068003963 0.0004814122 -0.00094125636 -0.0015802747 -378.73736 0 416500 -378.73736 -378.73736 3.2692589e-05 -8.4776071e-06 0.00012618307 -1.9627696e-05 -378.73736 0 416600 -378.73736 -378.73736 7.6042703e-09 7.2258526e-09 1.4485655e-08 1.1013029e-09 -378.73736 0 416674 -378.73736 -378.73736 1.8780108e-08 1.1104228e-08 1.5437304e-08 2.9798793e-08 -378.73736 0 Loop time of 8.0592 on 1 procs for 860 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 = -378.73524165 -378.737361372 -378.737361372 Force two-norm initial, final = 0.851172 3.29683e-11 Force max component initial, final = 0.772852 2.63219e-11 Final line search alpha, max atom move = 1 2.63219e-11 Iterations, force evaluations = 860 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3917 | 6.3917 | 6.3917 | 0.0 | 79.31 Neigh | 0.60265 | 0.60265 | 0.60265 | 0.0 | 7.48 Comm | 0.31521 | 0.31521 | 0.31521 | 0.0 | 3.91 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.02 Other | | 0.7474 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 140 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 : 416674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416674 -378.67229 -378.67229 78.671684 -325.66986 74.010979 487.67393 -378.67229 0 416700 -378.67322 -378.67322 177.62637 190.34515 271.79486 70.739115 -378.67322 0 416800 -378.67337 -378.67337 -7.3879446 -8.4514348 -11.776495 -1.9359037 -378.67337 0 416900 -378.67337 -378.67337 1.1562492 2.796859 0.61761623 0.054272376 -378.67337 0 417000 -378.67337 -378.67337 0.72856044 0.90871935 0.60558722 0.67137476 -378.67337 0 417100 -378.67337 -378.67337 -0.45768022 -0.48277219 -0.096743503 -0.79352496 -378.67337 0 417200 -378.67337 -378.67337 -0.011389065 -0.06877734 0.015194169 0.019415975 -378.67337 0 417300 -378.67337 -378.67337 0.023743167 0.050583915 0.045395216 -0.024749629 -378.67337 0 417400 -378.67337 -378.67337 0.0032002335 0.0068931673 0.0071042588 -0.0043967257 -378.67337 0 417492 -378.67337 -378.67337 3.041225e-07 1.2399682e-05 -5.7159713e-06 -5.7713427e-06 -378.67337 0 Loop time of 7.29947 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 = -378.672289561 -378.673374693 -378.673374693 Force two-norm initial, final = 0.547583 1.39881e-08 Force max component initial, final = 0.430887 1.09585e-08 Final line search alpha, max atom move = 1 1.09585e-08 Iterations, force evaluations = 818 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7494 | 5.7494 | 5.7494 | 0.0 | 78.77 Neigh | 0.3808 | 0.3808 | 0.3808 | 0.0 | 5.22 Comm | 0.39344 | 0.39344 | 0.39344 | 0.0 | 5.39 Output | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.23 Modify | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.25 Other | | 0.7411 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 77 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 : 417492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417492 -378.62928 -378.62928 16.128135 -218.4322 51.291497 215.52511 -378.62928 0 417500 -378.62956 -378.62956 -14.096921 -31.90857 -58.563031 48.180839 -378.62956 0 417600 -378.62965 -378.62965 3.3320018 3.6814168 1.3507161 4.9638725 -378.62965 0 417700 -378.62965 -378.62965 -0.63534455 -2.1498101 1.8684383 -1.6246618 -378.62965 0 417800 -378.62965 -378.62965 -0.1419064 0.50208313 -1.0876629 0.15986055 -378.62965 0 417900 -378.62965 -378.62965 0.1271328 0.05681988 0.18192969 0.14264885 -378.62965 0 418000 -378.62965 -378.62965 -0.02423751 0.5243953 -0.18597162 -0.41113621 -378.62965 0 418100 -378.62965 -378.62965 -0.012173451 -0.066841192 -0.027552188 0.057873027 -378.62965 0 418200 -378.62965 -378.62965 0.0020365292 0.055376558 -0.064523266 0.015256296 -378.62965 0 418273 -378.62965 -378.62965 -6.0499752e-05 -0.00015632058 3.7298533e-05 -6.2477203e-05 -378.62965 0 Loop time of 6.84853 on 1 procs for 781 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 = -378.629276776 -378.629649819 -378.629649819 Force two-norm initial, final = 0.295294 1.19172e-06 Force max component initial, final = 0.19302 2.25537e-07 Final line search alpha, max atom move = 1 2.25537e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4867 | 5.4867 | 5.4867 | 0.0 | 80.11 Neigh | 0.2407 | 0.2407 | 0.2407 | 0.0 | 3.51 Comm | 0.32402 | 0.32402 | 0.32402 | 0.0 | 4.73 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.26 Other | | 0.7788 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418273 -378.60749 -378.60749 22.365481 -118.07746 -2.0984547 187.27236 -378.60749 0 418300 -378.60759 -378.60759 -11.625339 -6.3087482 -15.918003 -12.649265 -378.60759 0 418400 -378.60761 -378.60761 2.957872 3.9975821 1.8073662 3.0686678 -378.60761 0 418500 -378.60761 -378.60761 -1.1369823 -2.5507793 -0.84772447 -0.012443133 -378.60761 0 418600 -378.60761 -378.60761 -0.086093294 -0.037099282 -0.016094943 -0.20508566 -378.60761 0 418700 -378.60761 -378.60761 -0.0010115678 -0.012001332 0.016763115 -0.0077964868 -378.60761 0 418800 -378.60761 -378.60761 9.9960905e-06 -0.0005663841 0.00019021394 0.00040615844 -378.60761 0 418887 -378.60761 -378.60761 -4.6956927e-05 -3.580488e-05 -6.319129e-05 -4.1874612e-05 -378.60761 0 Loop time of 5.41184 on 1 procs for 614 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 = -378.607492149 -378.607608654 -378.607608654 Force two-norm initial, final = 0.202971 7.65862e-08 Force max component initial, final = 0.16549 5.58421e-08 Final line search alpha, max atom move = 1 5.58421e-08 Iterations, force evaluations = 614 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8303 | 4.8303 | 4.8303 | 0.0 | 89.25 Neigh | 0.14813 | 0.14813 | 0.14813 | 0.0 | 2.74 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 2.85 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.017639 | 0.017639 | 0.017639 | 0.0 | 0.33 Other | | 0.2614 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418887 -378.60905 -378.60905 23.829537 60.170658 30.330917 -19.012965 -378.60905 0 418900 -378.60906 -378.60906 4.3512274 0.36863021 6.7163279 5.968724 -378.60906 0 419000 -378.60906 -378.60906 0.20181723 0.080501927 0.36019195 0.16475782 -378.60906 0 419100 -378.60906 -378.60906 0.0126532 -0.0068119308 -0.035973836 0.080745366 -378.60906 0 419200 -378.60906 -378.60906 0.00022474846 -7.9973764e-05 -0.00029507312 0.0010492923 -378.60906 0 419300 -378.60906 -378.60906 -6.6073483e-06 -5.6721951e-06 -8.3764829e-06 -5.773367e-06 -378.60906 0 419378 -378.60906 -378.60906 9.9753244e-09 2.93242e-08 -6.5803949e-09 7.1821683e-09 -378.60906 0 Loop time of 4.17612 on 1 procs for 491 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 = -378.609052721 -378.609063745 -378.609063745 Force two-norm initial, final = 0.0641507 2.93047e-11 Force max component initial, final = 0.0531733 2.59139e-11 Final line search alpha, max atom move = 1 2.59139e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6074 | 3.6074 | 3.6074 | 0.0 | 86.38 Neigh | 0.05792 | 0.05792 | 0.05792 | 0.0 | 1.39 Comm | 0.21452 | 0.21452 | 0.21452 | 0.0 | 5.14 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.03 Other | | 0.295 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 419378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419378 -378.6342 -378.6342 -94.114587 58.748032 -30.256063 -310.83573 -378.6342 0 419400 -378.63443 -378.63443 -2.4404521 -13.380965 -5.5748942 11.634503 -378.63443 0 419500 -378.63447 -378.63447 1.1657469 1.161331 0.33733509 1.9985747 -378.63447 0 419600 -378.63448 -378.63448 -0.25656874 -0.11803279 -0.45570702 -0.1959664 -378.63448 0 419700 -378.63448 -378.63448 0.14746068 -0.14609366 0.28227454 0.30620117 -378.63448 0 419800 -378.63448 -378.63448 0.0096746849 0.06569334 -0.028942141 -0.0077271433 -378.63448 0 419900 -378.63448 -378.63448 0.089914765 -0.16991788 0.10531472 0.33434746 -378.63448 0 419995 -378.63448 -378.63448 -0.0020492416 0.0078522668 -0.0084301342 -0.0055698574 -378.63448 0 Loop time of 5.50823 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 = -378.634201233 -378.634478005 -378.634478005 Force two-norm initial, final = 0.291514 1.81262e-05 Force max component initial, final = 0.274693 7.44937e-06 Final line search alpha, max atom move = 1 7.44937e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6365 | 4.6365 | 4.6365 | 0.0 | 84.17 Neigh | 0.35126 | 0.35126 | 0.35126 | 0.0 | 6.38 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 1.95 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.02 Other | | 0.4112 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 419995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419995 -378.68179 -378.68179 -89.760692 215.02723 -20.505722 -463.80359 -378.68179 0 420000 -378.68207 -378.68207 460.58726 752.3655 37.236717 592.15957 -378.68207 0 420100 -378.68245 -378.68245 31.532744 26.345966 24.800574 43.451692 -378.68245 0 420200 -378.68246 -378.68246 -0.10051579 -6.4951089 5.9762009 0.21736061 -378.68246 0 420300 -378.68246 -378.68246 0.0028641917 0.025012704 -0.053461618 0.037041489 -378.68246 0 420400 -378.68246 -378.68246 -9.7972153e-05 -0.00071164888 -0.00084863615 0.0012663686 -378.68246 0 420465 -378.68246 -378.68246 1.7927233e-05 1.5022142e-05 1.0994366e-05 2.7765192e-05 -378.68246 0 Loop time of 4.64969 on 1 procs for 470 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 = -378.681793575 -378.682459658 -378.682459658 Force two-norm initial, final = 0.470286 6.57908e-08 Force max component initial, final = 0.409839 2.4536e-08 Final line search alpha, max atom move = 1 2.4536e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3299 | 3.3299 | 3.3299 | 0.0 | 71.62 Neigh | 0.59361 | 0.59361 | 0.59361 | 0.0 | 12.77 Comm | 0.19833 | 0.19833 | 0.19833 | 0.0 | 4.27 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.02 Other | | 0.5265 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420465 -378.74969 -378.74969 -56.586014 405.25425 11.567998 -586.58029 -378.74969 0 420500 -378.75083 -378.75083 -2.6952926 13.120722 -10.717693 -10.488907 -378.75083 0 420600 -378.75093 -378.75093 6.6535251 10.783812 -0.52267932 9.6994426 -378.75093 0 420700 -378.75094 -378.75094 -0.16226806 -0.24072068 0.32110423 -0.56718774 -378.75094 0 420800 -378.75094 -378.75094 0.29968233 0.17855259 0.90902233 -0.18852793 -378.75094 0 420900 -378.75094 -378.75094 -0.033731012 -0.13564388 0.068022848 -0.033572004 -378.75094 0 421000 -378.75094 -378.75094 -0.0013027996 -0.0022713044 -0.0028927642 0.0012556698 -378.75094 0 421100 -378.75094 -378.75094 -4.2652999e-05 -1.7165118e-05 -2.6135331e-06 -0.00010818035 -378.75094 0 421200 -378.75094 -378.75094 -3.2175158e-06 -3.2374644e-06 -3.2301664e-06 -3.1849167e-06 -378.75094 0 421291 -378.75094 -378.75094 8.9476673e-09 1.8666667e-08 4.1078088e-09 4.0685258e-09 -378.75094 0 Loop time of 7.62876 on 1 procs for 826 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 = -378.749691241 -378.750936399 -378.750936399 Force two-norm initial, final = 0.654222 3.61289e-11 Force max component initial, final = 0.518284 1.64888e-11 Final line search alpha, max atom move = 1 1.64888e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2993 | 6.2993 | 6.2993 | 0.0 | 82.57 Neigh | 0.47876 | 0.47876 | 0.47876 | 0.0 | 6.28 Comm | 0.20532 | 0.20532 | 0.20532 | 0.0 | 2.69 Output | 0.016645 | 0.016645 | 0.016645 | 0.0 | 0.22 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.03 Other | | 0.6267 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 421291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421291 -378.83749 -378.83749 -166.43604 293.34499 28.333635 -820.98675 -378.83749 0 421300 -378.83887 -378.83887 192.15946 198.27987 181.10605 197.09245 -378.83887 0 421400 -378.83962 -378.83962 0.52086763 1.8575908 1.9288795 -2.2238674 -378.83962 0 421500 -378.83964 -378.83964 6.6340109 0.40655573 10.096642 9.398835 -378.83964 0 421600 -378.83964 -378.83964 -0.16089544 -0.7491415 -1.0160552 1.2825104 -378.83964 0 421700 -378.83964 -378.83964 0.02297363 0.062035692 0.053725859 -0.04684066 -378.83964 0 421800 -378.83964 -378.83964 0.00073156876 -0.0052176984 0.0051337769 0.0022786278 -378.83964 0 421818 -378.83964 -378.83964 0.014354914 0.01356533 0.0039809182 0.025518493 -378.83964 0 Loop time of 4.94855 on 1 procs for 527 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 = -378.837485481 -378.839642381 -378.839642381 Force two-norm initial, final = 0.804014 2.58442e-05 Force max component initial, final = 0.725307 2.25468e-05 Final line search alpha, max atom move = 1 2.25468e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0228 | 4.0228 | 4.0228 | 0.0 | 81.29 Neigh | 0.37197 | 0.37197 | 0.37197 | 0.0 | 7.52 Comm | 0.16851 | 0.16851 | 0.16851 | 0.0 | 3.41 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.03 Other | | 0.3837 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 84 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 : 421818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421818 -378.94131 -378.94131 -290.74206 386.2468 -190.50686 -1067.9661 -378.94131 0 421900 -378.94448 -378.94448 2.6855657 80.235186 -51.474161 -20.704328 -378.94448 0 422000 -378.94463 -378.94463 6.7133569 3.0840229 18.306196 -1.2501484 -378.94463 0 422100 -378.94463 -378.94463 -1.8030565 -0.73403398 -3.323334 -1.3518016 -378.94463 0 422200 -378.94463 -378.94463 0.032965761 0.76748446 0.21882733 -0.88741451 -378.94463 0 422300 -378.94463 -378.94463 0.01515058 -0.088866865 -0.041505317 0.17582392 -378.94463 0 422400 -378.94463 -378.94463 -0.041277787 -0.029796636 -0.053129227 -0.040907498 -378.94463 0 422500 -378.94463 -378.94463 0.0029255978 0.0015744172 0.0021791278 0.0050232484 -378.94463 0 422539 -378.94463 -378.94463 0.00040505705 0.00038510573 0.00032160462 0.00050846082 -378.94463 0 Loop time of 6.74322 on 1 procs for 721 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 = -378.941314899 -378.9446294 -378.9446294 Force two-norm initial, final = 1.05324 1.91981e-06 Force max component initial, final = 0.943349 4.49167e-07 Final line search alpha, max atom move = 1 4.49167e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5115 | 5.5115 | 5.5115 | 0.0 | 81.73 Neigh | 0.48541 | 0.48541 | 0.48541 | 0.0 | 7.20 Comm | 0.2454 | 0.2454 | 0.2454 | 0.0 | 3.64 Output | 0.016555 | 0.016555 | 0.016555 | 0.0 | 0.25 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.03 Other | | 0.4826 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 118 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 : 422539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422539 -379.05603 -379.05603 -284.41648 439.10016 -195.66457 -1096.685 -379.05603 0 422600 -379.05962 -379.05962 17.886535 25.347728 5.9881225 22.323755 -379.05962 0 422700 -379.05979 -379.05979 -0.55076227 -0.56485161 -0.36863936 -0.71879585 -379.05979 0 422800 -379.05979 -379.05979 -0.010647775 -7.2574275 3.7443379 3.4811462 -379.05979 0 422900 -379.05979 -379.05979 0.61386884 0.26871922 1.8522164 -0.27932913 -379.05979 0 423000 -379.05979 -379.05979 -0.15476554 -0.21605765 -0.32468738 0.076448405 -379.05979 0 423100 -379.05979 -379.05979 -0.021252957 -0.037675542 -0.018969367 -0.0071139626 -379.05979 0 423200 -379.05979 -379.05979 -0.0018440526 -0.0010267096 -0.0025409369 -0.0019645114 -379.05979 0 423300 -379.05979 -379.05979 2.5738206e-07 -7.2389431e-06 -2.5381283e-06 1.0549218e-05 -379.05979 0 423367 -379.05979 -379.05979 2.113626e-08 2.4929898e-08 2.6898458e-08 1.1580425e-08 -379.05979 0 Loop time of 7.70964 on 1 procs for 828 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 = -379.056030934 -379.059790209 -379.059790209 Force two-norm initial, final = 1.09781 5.53286e-11 Force max component initial, final = 0.968464 2.37507e-11 Final line search alpha, max atom move = 1 2.37507e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0221 | 6.0221 | 6.0221 | 0.0 | 78.11 Neigh | 0.51903 | 0.51903 | 0.51903 | 0.0 | 6.73 Comm | 0.47067 | 0.47067 | 0.47067 | 0.0 | 6.11 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.23 Other | | 0.6794 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 131 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 : 423367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423367 -379.17454 -379.17454 -313.04081 459.0947 -150.28982 -1247.9273 -379.17454 0 423400 -379.17823 -379.17823 -50.978048 -220.91776 -74.493342 142.47696 -379.17823 0 423500 -379.17882 -379.17882 -14.084 -5.0853827 1.7139154 -38.880534 -379.17882 0 423600 -379.17885 -379.17885 2.6388634 2.720574 1.8286495 3.3673667 -379.17885 0 423700 -379.17886 -379.17886 -4.2247455 -5.86366 -2.054791 -4.7557856 -379.17886 0 423800 -379.17886 -379.17886 -0.55629954 0.12779093 -1.1205854 -0.67610415 -379.17886 0 423900 -379.17886 -379.17886 0.19499493 0.061786193 0.41018406 0.11301453 -379.17886 0 424000 -379.17886 -379.17886 -0.054304395 -0.12252578 0.047363163 -0.087750568 -379.17886 0 424017 -379.17886 -379.17886 0.023553107 0.038972659 -0.014813792 0.046500453 -379.17886 0 Loop time of 6.7178 on 1 procs for 650 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 = -379.174535122 -379.17886165 -379.17886165 Force two-norm initial, final = 1.22003 6.31299e-05 Force max component initial, final = 1.10174 4.10595e-05 Final line search alpha, max atom move = 1 4.10595e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9194 | 4.9194 | 4.9194 | 0.0 | 73.23 Neigh | 1.2367 | 1.2367 | 1.2367 | 0.0 | 18.41 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 2.25 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.4088 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 242 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424017 -379.28888 -379.28888 -277.94204 490.6691 -135.86701 -1188.6282 -379.28888 0 424100 -379.29269 -379.29269 79.879326 37.201589 23.781212 178.65518 -379.29269 0 424200 -379.29286 -379.29286 -10.698708 -0.16896306 -0.97553378 -30.951626 -379.29286 0 424300 -379.29288 -379.29288 0.1052358 1.0745199 -1.2723877 0.51357514 -379.29288 0 424400 -379.29288 -379.29288 0.25581709 0.91436432 0.32808449 -0.47499753 -379.29288 0 424500 -379.29288 -379.29288 0.025209448 0.023656054 0.038845437 0.013126853 -379.29288 0 424600 -379.29288 -379.29288 0.0021521413 0.0014562367 0.0044654103 0.00053477683 -379.29288 0 424700 -379.29288 -379.29288 0.00012063629 7.2324999e-05 0.00025502761 3.4556246e-05 -379.29288 0 424799 -379.29288 -379.29288 -1.5736756e-08 -1.1144102e-08 -1.5854219e-08 -2.0211948e-08 -379.29288 0 Loop time of 8.29824 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 = -379.288876506 -379.292882307 -379.292882307 Force two-norm initial, final = 1.1777 2.68344e-11 Force max component initial, final = 1.0491 1.78426e-11 Final line search alpha, max atom move = 1 1.78426e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.808 | 5.808 | 5.808 | 0.0 | 69.99 Neigh | 1.4309 | 1.4309 | 1.4309 | 0.0 | 17.24 Comm | 0.41478 | 0.41478 | 0.41478 | 0.0 | 5.00 Output | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.02 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.02 Other | | 0.6412 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 327 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424799 -379.38879 -379.38879 -177.50199 429.78164 -98.473125 -863.81448 -379.38879 0 424800 -379.38898 -379.38898 209.42623 138.39891 97.306601 392.57319 -379.38898 0 424900 -379.39139 -379.39139 -17.637486 -14.206131 -4.7636628 -33.942665 -379.39139 0 425000 -379.39143 -379.39143 -9.6139684 -9.6178853 -11.70145 -7.5225702 -379.39143 0 425100 -379.39143 -379.39143 -0.71948454 -0.53725646 -0.78656885 -0.83462831 -379.39143 0 425200 -379.39143 -379.39143 0.0029107972 0.01427924 0.017747923 -0.023294771 -379.39143 0 425233 -379.39143 -379.39143 -0.00089630399 -0.0010941029 -0.00029372233 -0.0013010867 -379.39143 0 Loop time of 4.38798 on 1 procs for 434 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 = -379.388787948 -379.391431465 -379.391431465 Force two-norm initial, final = 0.891348 5.88161e-06 Force max component initial, final = 0.762233 1.14827e-06 Final line search alpha, max atom move = 1 1.14827e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.398 | 3.398 | 3.398 | 0.0 | 77.44 Neigh | 0.61103 | 0.61103 | 0.61103 | 0.0 | 13.93 Comm | 0.10308 | 0.10308 | 0.10308 | 0.0 | 2.35 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.02 Other | | 0.2747 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 138 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 : 425233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425233 -379.46352 -379.46352 -130.87025 324.33194 -67.477271 -649.46542 -379.46352 0 425300 -379.46499 -379.46499 29.594942 11.671269 28.536989 48.576568 -379.46499 0 425400 -379.46506 -379.46506 -2.4022162 4.1519851 -2.6394697 -8.7191639 -379.46506 0 425500 -379.46506 -379.46506 -0.23965831 -3.1168976 0.71254827 1.6853744 -379.46506 0 425600 -379.46506 -379.46506 0.13172564 0.021000175 0.14775362 0.22642312 -379.46506 0 425700 -379.46506 -379.46506 0.00020594941 -0.00010675463 -0.00065079829 0.0013754011 -379.46506 0 425800 -379.46506 -379.46506 8.7016892e-06 -1.0720612e-06 1.0982745e-05 1.6194383e-05 -379.46506 0 425832 -379.46506 -379.46506 3.5323699e-05 1.0107103e-05 6.3553958e-05 3.2310035e-05 -379.46506 0 Loop time of 5.91803 on 1 procs for 599 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.463522259 -379.465064305 -379.465064305 Force two-norm initial, final = 0.670907 6.40498e-08 Force max component initial, final = 0.573002 5.60698e-08 Final line search alpha, max atom move = 1 5.60698e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6916 | 4.6916 | 4.6916 | 0.0 | 79.28 Neigh | 0.53595 | 0.53595 | 0.53595 | 0.0 | 9.06 Comm | 0.27212 | 0.27212 | 0.27212 | 0.0 | 4.60 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.02 Other | | 0.4167 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 152 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425832 -379.50581 -379.50581 -95.595362 178.24506 -45.228327 -419.80282 -379.50581 0 425900 -379.50637 -379.50637 -4.3833327 -1.8938464 2.8898624 -14.146014 -379.50637 0 426000 -379.5064 -379.5064 3.5313509 3.7594646 4.712652 2.1219362 -379.5064 0 426100 -379.5064 -379.5064 0.27061737 0.63565477 -0.90868561 1.0848829 -379.5064 0 426200 -379.5064 -379.5064 -0.19059037 -0.1757622 -0.23592362 -0.16008528 -379.5064 0 426300 -379.5064 -379.5064 -0.00066198672 -9.3855024e-05 0.00021622471 -0.0021083299 -379.5064 0 426400 -379.5064 -379.5064 -2.58194e-05 -2.5661823e-05 -2.7741217e-05 -2.4055159e-05 -379.5064 0 426500 -379.5064 -379.5064 -6.2725296e-06 -5.2376249e-06 -6.3649408e-06 -7.215023e-06 -379.5064 0 426521 -379.5064 -379.5064 2.1348186e-07 -2.405697e-08 1.4160695e-07 5.2289561e-07 -379.5064 0 Loop time of 6.43477 on 1 procs for 689 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 = -379.505814176 -379.506403302 -379.506403302 Force two-norm initial, final = 0.420265 6.87011e-10 Force max component initial, final = 0.370337 4.61318e-10 Final line search alpha, max atom move = 1 4.61318e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1133 | 5.1133 | 5.1133 | 0.0 | 79.46 Neigh | 0.42232 | 0.42232 | 0.42232 | 0.0 | 6.56 Comm | 0.31589 | 0.31589 | 0.31589 | 0.0 | 4.91 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.034248 | 0.034248 | 0.034248 | 0.0 | 0.53 Other | | 0.5487 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 426521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426521 -379.51241 -379.51241 37.760389 57.664394 54.004239 1.6125341 -379.51241 0 426600 -379.51252 -379.51252 -1.3374835 -5.7976626 5.7245314 -3.9393193 -379.51252 0 426700 -379.51253 -379.51253 -1.5553971 0.15149183 -1.5328763 -3.2848067 -379.51253 0 426800 -379.51253 -379.51253 0.88776398 0.83922444 1.5254194 0.29864812 -379.51253 0 426900 -379.51253 -379.51253 -0.58015676 0.24863514 -1.272724 -0.71638145 -379.51253 0 427000 -379.51253 -379.51253 -0.0092922506 0.028985103 -0.01747668 -0.039385175 -379.51253 0 427100 -379.51253 -379.51253 -1.9943986e-06 -2.883857e-05 4.2643961e-05 -1.9788587e-05 -379.51253 0 427133 -379.51253 -379.51253 1.7938292e-05 3.3278891e-05 2.045184e-05 8.4144995e-08 -379.51253 0 Loop time of 5.63495 on 1 procs for 612 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 = -379.512412058 -379.512529718 -379.512529718 Force two-norm initial, final = 0.0803293 3.89677e-08 Force max component initial, final = 0.0508658 2.93556e-08 Final line search alpha, max atom move = 1 2.93556e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5432 | 4.5432 | 4.5432 | 0.0 | 80.62 Neigh | 0.32103 | 0.32103 | 0.32103 | 0.0 | 5.70 Comm | 0.24136 | 0.24136 | 0.24136 | 0.0 | 4.28 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.03 Other | | 0.5277 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 81 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 : 427133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427133 -379.48338 -379.48338 122.99931 -113.29903 108.98657 373.3104 -379.48338 0 427200 -379.48374 -379.48374 30.746964 26.034965 43.085616 23.120311 -379.48374 0 427300 -379.48376 -379.48376 -0.81996735 -0.083832154 -1.0650265 -1.3110434 -379.48376 0 427400 -379.48376 -379.48376 0.69443479 1.2090311 0.61560003 0.25867321 -379.48376 0 427500 -379.48376 -379.48376 0.069602973 0.076941056 -0.051396064 0.18326393 -379.48376 0 427600 -379.48376 -379.48376 0.00041259239 0.0016608272 0.0016270423 -0.0020500923 -379.48376 0 427700 -379.48376 -379.48376 0.00070334866 0.00081453737 0.0014929541 -0.00019744547 -379.48376 0 427800 -379.48376 -379.48376 2.4309242e-05 1.8776152e-05 3.6215068e-05 1.7936505e-05 -379.48376 0 427900 -379.48376 -379.48376 5.516407e-08 -8.7349866e-07 1.1925956e-06 -1.5360472e-07 -379.48376 0 428000 -379.48376 -379.48376 9.3203837e-10 1.1464552e-08 -9.4570817e-09 7.8864498e-10 -379.48376 0 428026 -379.48376 -379.48376 -7.4526129e-10 -2.1251949e-09 -4.109533e-10 3.0036436e-10 -379.48376 0 Loop time of 7.9824 on 1 procs for 893 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 = -379.483382689 -379.483759012 -379.483759012 Force two-norm initial, final = 0.367638 3.31109e-12 Force max component initial, final = 0.329307 1.87505e-12 Final line search alpha, max atom move = 1 1.87505e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8246 | 6.8246 | 6.8246 | 0.0 | 85.50 Neigh | 0.24886 | 0.24886 | 0.24886 | 0.0 | 3.12 Comm | 0.26681 | 0.26681 | 0.26681 | 0.0 | 3.34 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 0.03 Other | | 0.6396 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 428026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428026 -379.42105 -379.42105 112.77086 -317.7093 87.686939 568.33494 -379.42105 0 428100 -379.42225 -379.42225 33.687398 11.803112 -12.633187 101.89227 -379.42225 0 428200 -379.42231 -379.42231 2.8375912 -1.545649 4.3197562 5.7386664 -379.42231 0 428300 -379.42231 -379.42231 -0.52643784 0.16600184 -2.3137175 0.56840213 -379.42231 0 428400 -379.42231 -379.42231 3.2896078 4.5693947 5.7542058 -0.45477722 -379.42231 0 428500 -379.42231 -379.42231 0.77289933 -0.99141856 0.052439815 3.2576767 -379.42231 0 428600 -379.42231 -379.42231 -0.038838128 -0.019963825 0.045105013 -0.14165557 -379.42231 0 428700 -379.42231 -379.42231 0.0019873436 -0.00056076083 0.0011866332 0.0053361584 -379.42231 0 428800 -379.42231 -379.42231 3.5370319e-07 4.1332423e-07 6.374674e-07 1.0317953e-08 -379.42231 0 428900 -379.42231 -379.42231 1.739753e-08 8.4653991e-09 1.293938e-08 3.078781e-08 -379.42231 0 428908 -379.42231 -379.42231 -1.7492229e-08 -2.3833392e-08 -1.7701434e-08 -1.0941861e-08 -379.42231 0 Loop time of 8.24392 on 1 procs for 882 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 = -379.421045435 -379.422314591 -379.422314591 Force two-norm initial, final = 0.602966 2.84014e-11 Force max component initial, final = 0.50139 2.10332e-11 Final line search alpha, max atom move = 1 2.10332e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4537 | 6.4537 | 6.4537 | 0.0 | 78.28 Neigh | 0.67913 | 0.67913 | 0.67913 | 0.0 | 8.24 Comm | 0.25571 | 0.25571 | 0.25571 | 0.0 | 3.10 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.02 Other | | 0.8529 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 134 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 : 428908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428908 -379.33255 -379.33255 211.17155 -352.01672 122.33731 863.19405 -379.33255 0 429000 -379.3349 -379.3349 13.168562 5.2196878 -10.887914 45.173913 -379.3349 0 429100 -379.33493 -379.33493 -4.4655238 -7.5768238 -1.8088159 -4.0109316 -379.33493 0 429200 -379.33493 -379.33493 -0.2439776 -0.58550459 -0.64006817 0.49363996 -379.33493 0 429300 -379.33493 -379.33493 0.099620503 0.1122582 0.16560784 0.020995471 -379.33493 0 429400 -379.33493 -379.33493 -0.081503862 -0.094334028 -0.035549616 -0.11462794 -379.33493 0 429500 -379.33493 -379.33493 -0.0014974299 0.0020563529 -0.0087782264 0.0022295837 -379.33493 0 429585 -379.33493 -379.33493 0.00081909372 0.00089726133 -0.00059068458 0.0021507044 -379.33493 0 Loop time of 6.26901 on 1 procs for 677 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 = -379.332545326 -379.334930106 -379.334930106 Force two-norm initial, final = 0.863275 3.41862e-06 Force max component initial, final = 0.761629 1.89741e-06 Final line search alpha, max atom move = 1 1.89741e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0984 | 5.0984 | 5.0984 | 0.0 | 81.33 Neigh | 0.4492 | 0.4492 | 0.4492 | 0.0 | 7.17 Comm | 0.1927 | 0.1927 | 0.1927 | 0.0 | 3.07 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.02 Other | | 0.5269 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 429585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429585 -379.2278 -379.2278 315.40344 -414.5865 146.25594 1214.5409 -379.2278 0 429600 -379.23074 -379.23074 17.9776 29.13239 83.624454 -58.824042 -379.23074 0 429700 -379.23162 -379.23162 0.15528643 0.52328396 3.9140894 -3.971514 -379.23162 0 429800 -379.23163 -379.23163 1.346271 1.6102426 8.2674471 -5.8388768 -379.23163 0 429900 -379.23164 -379.23164 -0.085993995 0.2019865 -0.12154057 -0.33842791 -379.23164 0 430000 -379.23164 -379.23164 0.22412412 0.35509336 -0.028364514 0.34564352 -379.23164 0 430100 -379.23164 -379.23164 0.00093699334 0.00012701861 -0.00018342237 0.0028673838 -379.23164 0 430200 -379.23164 -379.23164 2.4827891e-05 2.5922078e-05 0.0003177655 -0.0002692039 -379.23164 0 430300 -379.23164 -379.23164 2.8928569e-07 -1.6922741e-05 -4.3563943e-06 2.2146993e-05 -379.23164 0 430400 -379.23164 -379.23164 1.6222252e-08 1.4242041e-08 -3.6539177e-08 7.0963892e-08 -379.23164 0 430483 -379.23164 -379.23164 -2.7335393e-08 -3.9208854e-08 -2.3731927e-08 -1.9065398e-08 -379.23164 0 Loop time of 8.19766 on 1 procs for 898 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 = -379.227798545 -379.231638165 -379.231638165 Force two-norm initial, final = 1.17634 4.40107e-11 Force max component initial, final = 1.07182 3.4619e-11 Final line search alpha, max atom move = 1 3.4619e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9309 | 6.9309 | 6.9309 | 0.0 | 84.55 Neigh | 0.42498 | 0.42498 | 0.42498 | 0.0 | 5.18 Comm | 0.2704 | 0.2704 | 0.2704 | 0.0 | 3.30 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0020285 | 0.0020285 | 0.0020285 | 0.0 | 0.02 Other | | 0.5689 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430483 -379.16608 -379.16608 122.61234 -9.8456657 -216.37855 594.06123 -379.16608 0 430500 -379.16702 -379.16702 120.67184 178.60259 57.481291 125.93165 -379.16702 0 430600 -379.16721 -379.16721 -0.1070487 4.7983831 1.8144038 -6.933933 -379.16721 0 430700 -379.16722 -379.16722 -3.3488686 -2.1944359 -3.9409006 -3.9112693 -379.16722 0 430800 -379.16722 -379.16722 0.010384937 0.15142823 0.23235439 -0.35262782 -379.16722 0 430900 -379.16722 -379.16722 -0.13104344 -0.20145954 -0.065237879 -0.1264329 -379.16722 0 431000 -379.16722 -379.16722 -0.0013213804 -0.0015385251 -0.010348531 0.0079229147 -379.16722 0 431100 -379.16722 -379.16722 -3.6113553e-05 -0.00035328916 -6.2050948e-05 0.00030699945 -379.16722 0 431200 -379.16722 -379.16722 -3.5303908e-09 -5.2811167e-08 -2.4449519e-07 2.8671519e-07 -379.16722 0 431261 -379.16722 -379.16722 7.4999608e-08 4.1162812e-08 1.0845432e-07 7.5381688e-08 -379.16722 0 Loop time of 7.23147 on 1 procs for 778 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.166076428 -379.167221778 -379.167221778 Force two-norm initial, final = 0.583562 1.63401e-10 Force max component initial, final = 0.524385 9.5753e-11 Final line search alpha, max atom move = 1 9.5753e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.632 | 5.632 | 5.632 | 0.0 | 77.88 Neigh | 0.41954 | 0.41954 | 0.41954 | 0.0 | 5.80 Comm | 0.31897 | 0.31897 | 0.31897 | 0.0 | 4.41 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.02 Other | | 0.8589 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 120 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 : 431261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431261 -379.04423 -379.04423 252.19763 -490.07605 110.23986 1136.4291 -379.04423 0 431300 -379.04803 -379.04803 -117.84446 -200.27236 -268.10172 114.8407 -379.04803 0 431400 -379.0483 -379.0483 0.30323699 9.8697492 -2.8459964 -6.1140419 -379.0483 0 431500 -379.04832 -379.04832 7.124404 9.8206277 4.2285963 7.3239881 -379.04832 0 431600 -379.04832 -379.04832 0.21064798 -0.3726275 0.47610488 0.52846655 -379.04832 0 431700 -379.04832 -379.04832 0.0058054694 0.014042267 -0.0067290264 0.010103168 -379.04832 0 431800 -379.04832 -379.04832 1.8602872e-06 -3.4701632e-06 -5.9878653e-05 6.8929677e-05 -379.04832 0 431900 -379.04832 -379.04832 3.5658108e-09 -1.1590444e-08 6.0783177e-09 1.6209559e-08 -379.04832 0 431963 -379.04832 -379.04832 9.4306369e-09 7.3294231e-09 2.0337273e-08 6.2521479e-10 -379.04832 0 Loop time of 6.9684 on 1 procs for 702 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.044231506 -379.048323819 -379.048323819 Force two-norm initial, final = 1.14414 2.45182e-11 Force max component initial, final = 1.00325 1.79558e-11 Final line search alpha, max atom move = 1 1.79558e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1653 | 5.1653 | 5.1653 | 0.0 | 74.12 Neigh | 0.98993 | 0.98993 | 0.98993 | 0.0 | 14.21 Comm | 0.23732 | 0.23732 | 0.23732 | 0.0 | 3.41 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.02 Other | | 0.574 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 210 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431963 -378.92828 -378.92828 201.41711 -503.40106 112.82032 994.83207 -378.92828 0 432000 -378.93185 -378.93185 76.49621 86.543034 291.59807 -148.65248 -378.93185 0 432100 -378.93206 -378.93206 49.605908 52.60271 15.978085 80.236929 -378.93206 0 432200 -378.9321 -378.9321 -0.006829929 1.1272493 -1.62847 0.48073095 -378.9321 0 432300 -378.9321 -378.9321 0.4780756 1.1651104 0.60958374 -0.34046732 -378.9321 0 432400 -378.9321 -378.9321 -0.028889308 -0.15776956 -0.029123347 0.10022499 -378.9321 0 432500 -378.9321 -378.9321 -0.1608408 -0.13593455 -0.027540179 -0.31904766 -378.9321 0 432523 -378.9321 -378.9321 0.078746276 0.057916995 0.0077316024 0.17059023 -378.9321 0 Loop time of 5.63465 on 1 procs for 560 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 = -378.928275377 -378.932101301 -378.932101301 Force two-norm initial, final = 1.03766 0.000164743 Force max component initial, final = 0.878435 0.000150611 Final line search alpha, max atom move = 1 0.000150611 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1229 | 4.1229 | 4.1229 | 0.0 | 73.17 Neigh | 0.7651 | 0.7651 | 0.7651 | 0.0 | 13.58 Comm | 0.25537 | 0.25537 | 0.25537 | 0.0 | 4.53 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.033756 | 0.033756 | 0.033756 | 0.0 | 0.60 Other | | 0.4573 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 178 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432523 -378.8214 -378.8214 139.16705 -527.11998 102.80472 841.8164 -378.8214 0 432600 -378.82435 -378.82435 -4.5101991 -49.253273 -52.867615 88.590291 -378.82435 0 432700 -378.82447 -378.82447 36.558793 81.008533 20.403073 8.2647741 -378.82447 0 432800 -378.8245 -378.8245 -5.2576876 -1.918069 -3.9584833 -9.8965107 -378.8245 0 432900 -378.8245 -378.8245 1.1169451 1.2928917 0.6153338 1.4426098 -378.8245 0 433000 -378.8245 -378.8245 -1.052649 -1.4646867 -1.0435858 -0.64967452 -378.8245 0 433100 -378.8245 -378.8245 -0.00069653277 -0.00051458982 -0.0015339239 -4.1084645e-05 -378.8245 0 433191 -378.8245 -378.8245 -6.8435292e-05 -0.00010191427 -5.9097382e-05 -4.4294228e-05 -378.8245 0 Loop time of 6.537 on 1 procs for 668 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 = -378.821395222 -378.824500583 -378.824500583 Force two-norm initial, final = 0.926837 1.11446e-07 Force max component initial, final = 0.743486 9.00539e-08 Final line search alpha, max atom move = 1 9.00539e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1451 | 5.1451 | 5.1451 | 0.0 | 78.71 Neigh | 0.79659 | 0.79659 | 0.79659 | 0.0 | 12.19 Comm | 0.18081 | 0.18081 | 0.18081 | 0.0 | 2.77 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.02 Other | | 0.4128 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 172 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 : 433191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433191 -378.72891 -378.72891 136.46568 -395.3871 93.048409 711.73573 -378.72891 0 433200 -378.73031 -378.73031 -44.285307 -111.37271 -145.0036 123.52039 -378.73031 0 433300 -378.73116 -378.73116 -43.651387 -38.610461 -56.076217 -36.267481 -378.73116 0 433400 -378.73127 -378.73127 3.243304 8.3461498 10.068427 -8.6846649 -378.73127 0 433500 -378.73127 -378.73127 3.8067072 15.437353 8.0811178 -12.09835 -378.73127 0 433600 -378.73127 -378.73127 -0.49669233 -0.17680699 -0.68970219 -0.62356782 -378.73127 0 433700 -378.73127 -378.73127 -0.074870517 -0.12140599 -0.0041295074 -0.099076058 -378.73127 0 433800 -378.73127 -378.73127 -0.29400091 -0.47726498 -0.10233747 -0.30240029 -378.73127 0 433900 -378.73127 -378.73127 -0.28339355 0.32848381 -1.0120844 -0.16658001 -378.73127 0 433980 -378.73127 -378.73127 -0.0016138454 -0.0039417402 0.0013312914 -0.0022310874 -378.73127 0 Loop time of 7.29981 on 1 procs for 789 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 = -378.72890575 -378.731274472 -378.731274472 Force two-norm initial, final = 0.764906 1.31235e-05 Force max component initial, final = 0.628757 3.48352e-06 Final line search alpha, max atom move = 1 3.48352e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9127 | 5.9127 | 5.9127 | 0.0 | 81.00 Neigh | 0.51169 | 0.51169 | 0.51169 | 0.0 | 7.01 Comm | 0.30703 | 0.30703 | 0.30703 | 0.0 | 4.21 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.034248 | 0.034248 | 0.034248 | 0.0 | 0.47 Other | | 0.5338 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 116 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 : 433980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433980 -378.65545 -378.65545 99.078102 -322.51586 -29.698079 649.44825 -378.65545 0 434000 -378.65668 -378.65668 39.789329 26.07627 59.196184 34.095534 -378.65668 0 434100 -378.65686 -378.65686 -6.2002139 -8.3364556 -5.0369267 -5.2272593 -378.65686 0 434200 -378.65688 -378.65688 -2.1991716 -4.826745 -1.3699962 -0.40077351 -378.65688 0 434300 -378.65688 -378.65688 0.53768413 0.79513856 -1.1152549 1.9331687 -378.65688 0 434400 -378.65688 -378.65688 -0.13039481 -0.60087772 -0.41557943 0.62527272 -378.65688 0 434500 -378.65688 -378.65688 0.0096712734 0.020133159 0.011049743 -0.0021690823 -378.65688 0 434600 -378.65688 -378.65688 0.0017088258 -0.0029254084 -0.0018474351 0.0098993208 -378.65688 0 434700 -378.65688 -378.65688 -0.0011175988 -0.0021875144 -8.1094801e-05 -0.0010841871 -378.65688 0 434800 -378.65688 -378.65688 -6.0792302e-07 -1.289778e-06 -1.1008212e-06 5.6683016e-07 -378.65688 0 434900 -378.65688 -378.65688 2.9479014e-08 1.0468505e-08 6.0055341e-08 1.7913194e-08 -378.65688 0 435000 -378.65688 -378.65688 3.499261e-09 -6.3112339e-10 8.9388934e-09 2.190013e-09 -378.65688 0 435100 -378.65688 -378.65688 -7.1317023e-10 7.3017479e-11 6.2027952e-10 -2.8328077e-09 -378.65688 0 Loop time of 9.91983 on 1 procs for 1120 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 = -378.655452097 -378.656876904 -378.656876904 Force two-norm initial, final = 0.671223 3.12198e-12 Force max component initial, final = 0.573851 2.50282e-12 Final line search alpha, max atom move = 1 2.50282e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4241 | 8.4241 | 8.4241 | 0.0 | 84.92 Neigh | 0.36069 | 0.36069 | 0.36069 | 0.0 | 3.64 Comm | 0.36656 | 0.36656 | 0.36656 | 0.0 | 3.70 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.051328 | 0.051328 | 0.051328 | 0.0 | 0.52 Other | | 0.7167 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 435100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435100 -378.60165 -378.60165 60.882881 -266.01444 54.973225 393.68986 -378.60165 0 435200 -378.60236 -378.60236 -1.6414873 -12.214978 -7.9522333 15.24275 -378.60236 0 435300 -378.60237 -378.60237 -0.9517762 -1.1984779 -0.38916585 -1.2676849 -378.60237 0 435400 -378.60237 -378.60237 -0.52608019 -0.78554719 -0.19848874 -0.59420463 -378.60237 0 435500 -378.60237 -378.60237 1.4537239 1.9058648 0.54320756 1.9120993 -378.60237 0 435600 -378.60237 -378.60237 0.015561882 0.077122374 0.0075884683 -0.038025197 -378.60237 0 435686 -378.60237 -378.60237 0.01368615 0.011297606 0.019625779 0.010135066 -378.60237 0 Loop time of 5.30216 on 1 procs for 586 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 = -378.601650728 -378.602370849 -378.602370849 Force two-norm initial, final = 0.444596 2.36655e-05 Force max component initial, final = 0.3479 1.73441e-05 Final line search alpha, max atom move = 1 1.73441e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4318 | 4.4318 | 4.4318 | 0.0 | 83.59 Neigh | 0.32622 | 0.32622 | 0.32622 | 0.0 | 6.15 Comm | 0.24307 | 0.24307 | 0.24307 | 0.0 | 4.58 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.02 Other | | 0.2996 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 435686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435686 -378.56916 -378.56916 -4.0808612 -156.10582 34.892443 108.97079 -378.56916 0 435700 -378.56933 -378.56933 9.496079 45.117684 17.117003 -33.74645 -378.56933 0 435800 -378.56935 -378.56935 0.76484498 0.56293482 0.56659349 1.1650066 -378.56935 0 435900 -378.56935 -378.56935 -1.2677611 -1.8510049 -1.362027 -0.59025152 -378.56935 0 436000 -378.56935 -378.56935 -0.59038426 -0.69792148 -1.7276467 0.65441542 -378.56935 0 436100 -378.56935 -378.56935 0.26834398 -0.6499134 0.34352541 1.1114199 -378.56935 0 436200 -378.56935 -378.56935 0.035048969 0.024323422 0.070675781 0.010147703 -378.56935 0 436300 -378.56935 -378.56935 0.010202867 0.037903461 -0.065785314 0.058490454 -378.56935 0 436396 -378.56935 -378.56935 -1.0933963e-05 -0.0014678062 0.0018191417 -0.00038413738 -378.56935 0 Loop time of 6.14406 on 1 procs for 710 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 = -378.569161855 -378.56935406 -378.56935406 Force two-norm initial, final = 0.188228 9.90048e-06 Force max component initial, final = 0.137964 1.87494e-06 Final line search alpha, max atom move = 1 1.87494e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0497 | 5.0497 | 5.0497 | 0.0 | 82.19 Neigh | 0.18996 | 0.18996 | 0.18996 | 0.0 | 3.09 Comm | 0.25727 | 0.25727 | 0.25727 | 0.0 | 4.19 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.03 Other | | 0.6453 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436396 -378.55913 -378.55913 46.692546 4.0257142 45.559212 90.492711 -378.55913 0 436400 -378.55915 -378.55915 -79.176447 -40.799596 -157.62543 -39.104315 -378.55915 0 436500 -378.55917 -378.55917 1.1574564 3.3873592 2.2045161 -2.1195062 -378.55917 0 436600 -378.55917 -378.55917 -0.0082564644 0.86141508 -0.46792846 -0.41825601 -378.55917 0 436688 -378.55917 -378.55917 -0.0095627025 -0.0057219405 -0.0052268094 -0.017739358 -378.55917 0 Loop time of 2.59969 on 1 procs for 292 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 = -378.559134125 -378.559171659 -378.559171659 Force two-norm initial, final = 0.0946968 2.48256e-05 Force max component initial, final = 0.0799765 1.56781e-05 Final line search alpha, max atom move = 1 1.56781e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0638 | 2.0638 | 2.0638 | 0.0 | 79.39 Neigh | 0.069084 | 0.069084 | 0.069084 | 0.0 | 2.66 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 4.43 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.02 Other | | 0.3509 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 436688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436688 -378.57302 -378.57302 -95.62947 -25.782124 -48.089258 -213.01703 -378.57302 0 436700 -378.57311 -378.57311 36.821935 48.814112 48.900954 12.750738 -378.57311 0 436800 -378.57315 -378.57315 1.9041844 -3.2492883 -2.8023766 11.764218 -378.57315 0 436900 -378.57315 -378.57315 2.2646461 3.4827133 2.5870271 0.72419798 -378.57315 0 437000 -378.57315 -378.57315 0.5565645 0.96715483 0.61748045 0.085058222 -378.57315 0 437100 -378.57315 -378.57315 -0.0082529449 -0.19146175 -0.067340497 0.23404342 -378.57315 0 437200 -378.57315 -378.57315 0.0016156655 0.015664903 0.082202442 -0.093020349 -378.57315 0 437274 -378.57315 -378.57315 0.017001466 0.070200919 0.096896704 -0.11609323 -378.57315 0 Loop time of 5.4335 on 1 procs for 586 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 = -378.57302063 -378.573153049 -378.573153049 Force two-norm initial, final = 0.201246 0.000169047 Force max component initial, final = 0.188269 0.000102604 Final line search alpha, max atom move = 1 0.000102604 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5285 | 4.5285 | 4.5285 | 0.0 | 83.34 Neigh | 0.50688 | 0.50688 | 0.50688 | 0.0 | 9.33 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 1.93 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.017485 | 0.017485 | 0.017485 | 0.0 | 0.32 Other | | 0.2753 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 94 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 : 437274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437274 -378.61009 -378.61009 -69.583431 162.13098 -3.575162 -367.30611 -378.61009 0 437300 -378.61045 -378.61045 57.972788 159.09553 66.699732 -51.8769 -378.61045 0 437400 -378.61051 -378.61051 2.8331276 5.8039365 4.3130677 -1.6176213 -378.61051 0 437500 -378.61051 -378.61051 0.53346521 0.69259357 0.2980572 0.60974484 -378.61051 0 437600 -378.61051 -378.61051 -0.18349596 -0.17033285 -0.24977966 -0.13037539 -378.61051 0 437671 -378.61051 -378.61051 0.0096559106 -0.09908778 0.10004768 0.02800783 -378.61051 0 Loop time of 3.62301 on 1 procs for 397 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 = -378.610093588 -378.610509698 -378.610509698 Force two-norm initial, final = 0.369516 0.000136395 Force max component initial, final = 0.324608 8.84126e-05 Final line search alpha, max atom move = 1 8.84126e-05 Iterations, force evaluations = 397 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8772 | 2.8772 | 2.8772 | 0.0 | 79.42 Neigh | 0.19286 | 0.19286 | 0.19286 | 0.0 | 5.32 Comm | 0.19179 | 0.19179 | 0.19179 | 0.0 | 5.29 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.02 Other | | 0.3601 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437671 -378.66957 -378.66957 -89.436876 303.19895 -3.0485134 -568.46106 -378.66957 0 437700 -378.67048 -378.67048 15.80249 10.816837 27.909657 8.6809747 -378.67048 0 437800 -378.67057 -378.67057 0.032484346 -1.2183798 0.27415389 1.041679 -378.67057 0 437900 -378.67057 -378.67057 1.1840902 0.6266532 1.2246609 1.7009564 -378.67057 0 438000 -378.67057 -378.67057 -0.52062838 -0.69675116 -1.1523183 0.28718434 -378.67057 0 438100 -378.67057 -378.67057 0.60431491 0.75215755 0.55807162 0.50271555 -378.67057 0 438200 -378.67057 -378.67057 0.00014503825 0.0023888241 0.00038850637 -0.0023422157 -378.67057 0 438264 -378.67057 -378.67057 -0.0033057439 8.6332348e-05 -0.0095863064 -0.00041725762 -378.67057 0 Loop time of 5.36636 on 1 procs for 593 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 = -378.669572184 -378.670569644 -378.670569644 Force two-norm initial, final = 0.590742 8.51916e-06 Force max component initial, final = 0.502343 8.47079e-06 Final line search alpha, max atom move = 1 8.47079e-06 Iterations, force evaluations = 593 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.498 | 4.498 | 4.498 | 0.0 | 83.82 Neigh | 0.28908 | 0.28908 | 0.28908 | 0.0 | 5.39 Comm | 0.23834 | 0.23834 | 0.23834 | 0.0 | 4.44 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.02 Other | | 0.3394 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 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 : 438264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438264 -378.74935 -378.74935 -151.39388 307.41052 -2.994924 -758.59724 -378.74935 0 438300 -378.75101 -378.75101 67.802294 28.774584 100.15652 74.475778 -378.75101 0 438400 -378.75117 -378.75117 56.156439 96.019534 16.306567 56.143215 -378.75117 0 438500 -378.75119 -378.75119 2.1676095 4.7563456 0.77040387 0.97607889 -378.75119 0 438600 -378.75119 -378.75119 -0.56136807 0.22898228 -1.6626501 -0.2504364 -378.75119 0 438700 -378.75119 -378.75119 -0.54144722 2.3027203 -1.926633 -2.0004289 -378.75119 0 438800 -378.75119 -378.75119 0.0069467721 -0.024650975 -0.023576671 0.069067962 -378.75119 0 438900 -378.75119 -378.75119 0.00035689537 0.00078160299 0.00071100865 -0.00042192554 -378.75119 0 439000 -378.75119 -378.75119 1.6347293e-06 1.2921695e-06 -2.880993e-06 6.4930114e-06 -378.75119 0 439100 -378.75119 -378.75119 -4.4066472e-08 -8.112834e-08 -2.3202673e-08 -2.7868404e-08 -378.75119 0 439165 -378.75119 -378.75119 3.248064e-09 2.2699413e-09 2.4323408e-09 5.0419098e-09 -378.75119 0 Loop time of 8.2211 on 1 procs for 901 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 = -378.749351751 -378.751191114 -378.751191114 Force two-norm initial, final = 0.753632 1.00269e-11 Force max component initial, final = 0.6703 4.45546e-12 Final line search alpha, max atom move = 1 4.45546e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6776 | 6.6776 | 6.6776 | 0.0 | 81.23 Neigh | 0.45532 | 0.45532 | 0.45532 | 0.0 | 5.54 Comm | 0.3382 | 0.3382 | 0.3382 | 0.0 | 4.11 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.019101 | 0.019101 | 0.019101 | 0.0 | 0.23 Other | | 0.7305 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 439165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439165 -378.84754 -378.84754 -209.54538 381.82689 -91.677855 -918.78519 -378.84754 0 439200 -378.85006 -378.85006 26.469299 34.957117 15.498032 28.952749 -378.85006 0 439300 -378.85038 -378.85038 5.1094184 11.550695 12.304536 -8.5269764 -378.85038 0 439400 -378.85038 -378.85038 -0.51971215 0.45752354 -2.431845 0.41518497 -378.85038 0 439500 -378.85038 -378.85038 0.2897105 0.34903686 0.41906969 0.10102495 -378.85038 0 439600 -378.85038 -378.85038 0.0050880332 -0.012215906 0.05901027 -0.031530264 -378.85038 0 439700 -378.85038 -378.85038 0.0016175476 -0.018045119 -0.06566193 0.088559692 -378.85038 0 439800 -378.85038 -378.85038 0.0021410661 0.0078783156 0.02858439 -0.030039508 -378.85038 0 439900 -378.85038 -378.85038 0.0015836497 -0.013609564 0.041621622 -0.023261108 -378.85038 0 439985 -378.85038 -378.85038 -1.7560367e-06 5.5875785e-07 -5.4886185e-06 -3.3824955e-07 -378.85038 0 Loop time of 7.44122 on 1 procs for 820 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 = -378.847535051 -378.850381252 -378.850381252 Force two-norm initial, final = 0.918949 9.05139e-09 Force max component initial, final = 0.811721 4.84826e-09 Final line search alpha, max atom move = 1 4.84826e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1693 | 6.1693 | 6.1693 | 0.0 | 82.91 Neigh | 0.37792 | 0.37792 | 0.37792 | 0.0 | 5.08 Comm | 0.21836 | 0.21836 | 0.21836 | 0.0 | 2.93 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.02 Other | | 0.6735 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 439985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439985 -378.95997 -378.95997 -258.22674 474.78453 -166.38589 -1083.0788 -378.95997 0 440000 -378.96281 -378.96281 -121.60036 66.918419 -96.283702 -335.43579 -378.96281 0 440100 -378.96355 -378.96355 -36.081253 -52.014304 -28.696788 -27.532666 -378.96355 0 440200 -378.96361 -378.96361 1.8540099 4.7060693 -0.37872047 1.2346808 -378.96361 0 440300 -378.96361 -378.96361 0.17521174 -0.012850758 4.4108589 -3.8723729 -378.96361 0 440400 -378.96361 -378.96361 0.59598261 0.51022426 0.4932614 0.78446216 -378.96361 0 440500 -378.96361 -378.96361 -0.029279821 -0.29412588 -0.019352733 0.22563915 -378.96361 0 440600 -378.96361 -378.96361 -0.0074526653 0.027821829 0.026647103 -0.076826928 -378.96361 0 440693 -378.96361 -378.96361 -0.0020942812 0.016941509 0.020389667 -0.04361402 -378.96361 0 Loop time of 6.87356 on 1 procs for 708 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 = -378.95996719 -378.963607333 -378.963607333 Force two-norm initial, final = 1.0939 4.77353e-05 Force max component initial, final = 0.956644 3.85263e-05 Final line search alpha, max atom move = 1 3.85263e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.49 | 5.49 | 5.49 | 0.0 | 79.87 Neigh | 0.67213 | 0.67213 | 0.67213 | 0.0 | 9.78 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 1.94 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.02 Other | | 0.5762 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 155 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440693 -379.0809 -379.0809 -271.60009 399.61778 -117.45764 -1096.9604 -379.0809 0 440700 -379.08348 -379.08348 -236.15382 -308.97089 -101.95642 -297.53414 -379.08348 0 440800 -379.08484 -379.08484 -1.2980265 5.4960104 -3.635283 -5.7548068 -379.08484 0 440900 -379.08486 -379.08486 3.9281759 3.7711179 2.084307 5.9291027 -379.08486 0 441000 -379.08486 -379.08486 0.51616434 -0.54482226 0.67677337 1.4165419 -379.08486 0 441100 -379.08486 -379.08486 0.39392505 -0.14812022 1.3064054 0.023489937 -379.08486 0 441200 -379.08486 -379.08486 -0.018924784 -0.12282015 -0.35235384 0.41839964 -379.08486 0 441300 -379.08486 -379.08486 -0.05828712 -0.10900161 -0.026860249 -0.038999506 -379.08486 0 441308 -379.08486 -379.08486 0.0035523059 -0.0053006627 0.020484879 -0.0045272985 -379.08486 0 Loop time of 5.96847 on 1 procs for 615 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 = -379.080903945 -379.084859006 -379.084859006 Force two-norm initial, final = 1.08095 2.75281e-05 Force max component initial, final = 0.968639 1.8086e-05 Final line search alpha, max atom move = 1 1.8086e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.69 | 4.69 | 4.69 | 0.0 | 78.58 Neigh | 0.56123 | 0.56123 | 0.56123 | 0.0 | 9.40 Comm | 0.35519 | 0.35519 | 0.35519 | 0.0 | 5.95 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.03 Other | | 0.3602 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 441308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441308 -379.20237 -379.20237 -293.80919 500.52103 -117.72474 -1264.2239 -379.20237 0 441400 -379.20679 -379.20679 -37.064006 -47.009701 -27.85202 -36.330297 -379.20679 0 441500 -379.20689 -379.20689 7.5953515 7.5139037 9.2803433 5.9918077 -379.20689 0 441600 -379.20692 -379.20692 3.6091209 4.919213 5.5209205 0.38722917 -379.20692 0 441700 -379.20692 -379.20692 0.39797568 0.68663712 -0.57225526 1.0795452 -379.20692 0 441800 -379.20692 -379.20692 0.1754525 0.43866678 0.044330807 0.043359914 -379.20692 0 441900 -379.20692 -379.20692 0.14052083 0.1186932 0.087622619 0.21524667 -379.20692 0 442000 -379.20692 -379.20692 0.053417264 0.13770584 0.11457895 -0.092032999 -379.20692 0 442100 -379.20692 -379.20692 0.00059514892 0.0010877177 -0.0020419905 0.0027397195 -379.20692 0 442200 -379.20692 -379.20692 4.0375209e-05 0.00013696174 0.00017228456 -0.00018812067 -379.20692 0 442300 -379.20692 -379.20692 2.7112782e-06 3.8120625e-06 2.6362815e-06 1.6854904e-06 -379.20692 0 442332 -379.20692 -379.20692 2.6275923e-07 1.1671553e-07 -3.4687821e-08 7.0624998e-07 -379.20692 0 Loop time of 9.85173 on 1 procs for 1024 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 = -379.202370415 -379.206918075 -379.206918075 Force two-norm initial, final = 1.24409 5.35377e-09 Force max component initial, final = 1.11606 1.37492e-09 Final line search alpha, max atom move = 1 1.37492e-09 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5042 | 7.5042 | 7.5042 | 0.0 | 76.17 Neigh | 0.92121 | 0.92121 | 0.92121 | 0.0 | 9.35 Comm | 0.49774 | 0.49774 | 0.49774 | 0.0 | 5.05 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.02 Other | | 0.9258 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 207 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442332 -379.3168 -379.3168 -205.38386 461.95517 -83.48751 -994.61924 -379.3168 0 442400 -379.32006 -379.32006 -3.7837198 -6.7332209 -69.901853 65.283914 -379.32006 0 442500 -379.32022 -379.32022 -1.3750031 0.011147238 9.5689545 -13.705111 -379.32022 0 442600 -379.32023 -379.32023 0.00036733001 0.18344337 -0.0014672734 -0.1808741 -379.32023 0 442700 -379.32023 -379.32023 0.19566162 0.31779599 0.26361322 0.0055756526 -379.32023 0 442800 -379.32023 -379.32023 0.0017024789 0.0014302779 0.0015798375 0.0020973212 -379.32023 0 442820 -379.32023 -379.32023 0.00015558509 0.00058070193 -0.0002464378 0.00013249113 -379.32023 0 Loop time of 4.79324 on 1 procs for 488 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 = -379.316796915 -379.320226747 -379.320226747 Force two-norm initial, final = 1.01146 1.25506e-06 Force max component initial, final = 0.877778 5.12251e-07 Final line search alpha, max atom move = 1 5.12251e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6839 | 3.6839 | 3.6839 | 0.0 | 76.86 Neigh | 0.57311 | 0.57311 | 0.57311 | 0.0 | 11.96 Comm | 0.23108 | 0.23108 | 0.23108 | 0.0 | 4.82 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.02 Other | | 0.3038 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 128 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 : 442820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442820 -379.41206 -379.41206 -168.95286 376.7517 -55.893046 -827.71724 -379.41206 0 442900 -379.41442 -379.41442 41.186505 38.34657 43.700788 41.512158 -379.41442 0 443000 -379.41449 -379.41449 12.229982 11.09126 16.983307 8.6153804 -379.41449 0 443100 -379.4145 -379.4145 0.82794596 -0.18929763 1.2919236 1.381212 -379.4145 0 443200 -379.4145 -379.4145 -0.0014429576 0.004625211 0.0089932562 -0.01794734 -379.4145 0 443300 -379.4145 -379.4145 -3.9671354e-05 0.00019079851 -0.00023381771 -7.5994859e-05 -379.4145 0 443400 -379.4145 -379.4145 -3.4284304e-07 -1.3649349e-07 -5.5943877e-07 -3.3259686e-07 -379.4145 0 443423 -379.4145 -379.4145 3.8923599e-07 6.8456111e-07 8.1586495e-08 4.0156037e-07 -379.4145 0 Loop time of 5.83988 on 1 procs for 603 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 = -379.412056856 -379.414498048 -379.414498048 Force two-norm initial, final = 0.839021 7.14991e-10 Force max component initial, final = 0.730349 6.03802e-10 Final line search alpha, max atom move = 1 6.03802e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2568 | 4.2568 | 4.2568 | 0.0 | 72.89 Neigh | 0.59891 | 0.59891 | 0.59891 | 0.0 | 10.26 Comm | 0.30763 | 0.30763 | 0.30763 | 0.0 | 5.27 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.02 Other | | 0.675 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 138 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 : 443423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443423 -379.47934 -379.47934 -116.66405 254.60486 -18.470085 -586.12692 -379.47934 0 443500 -379.48054 -379.48054 -66.459086 -80.894007 -67.175867 -51.307383 -379.48054 0 443600 -379.48061 -379.48061 -0.53865248 -2.828862 4.5570844 -3.3441799 -379.48061 0 443700 -379.48061 -379.48061 -1.4054014 -2.528003 -0.83199155 -0.85620956 -379.48061 0 443800 -379.48061 -379.48061 0.051640593 -0.01258397 0.5424149 -0.37490915 -379.48061 0 443900 -379.48061 -379.48061 -0.0025860525 -0.0058514321 -0.031016861 0.029110136 -379.48061 0 443924 -379.48061 -379.48061 0.0013188896 -0.0049434654 0.031709352 -0.022809218 -379.48061 0 Loop time of 5.03756 on 1 procs for 501 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 = -379.479343437 -379.480609262 -379.480609262 Force two-norm initial, final = 0.590112 3.53066e-05 Force max component initial, final = 0.517103 2.79738e-05 Final line search alpha, max atom move = 1 2.79738e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6446 | 3.6446 | 3.6446 | 0.0 | 72.35 Neigh | 0.62081 | 0.62081 | 0.62081 | 0.0 | 12.32 Comm | 0.37409 | 0.37409 | 0.37409 | 0.0 | 7.43 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.02 Other | | 0.3967 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 148 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443924 -379.51248 -379.51248 -31.978081 117.33886 69.757323 -283.03043 -379.51248 0 444000 -379.5128 -379.5128 -12.417526 -11.084085 -8.8659324 -17.302562 -379.5128 0 444100 -379.51281 -379.51281 0.14059966 0.48018484 2.0230809 -2.0814667 -379.51281 0 444200 -379.51281 -379.51281 -1.7226441 -1.6113626 -2.2329713 -1.3235984 -379.51281 0 444300 -379.51281 -379.51281 0.4693956 0.6089518 -0.40552508 1.2047601 -379.51281 0 444400 -379.51281 -379.51281 -0.0074470079 0.094812027 0.24901978 -0.36617283 -379.51281 0 444500 -379.51281 -379.51281 0.06225651 0.23778651 0.047992954 -0.099009935 -379.51281 0 444600 -379.51281 -379.51281 0.062205209 0.14178442 0.091559282 -0.046728074 -379.51281 0 444700 -379.51281 -379.51281 0.00017629136 -0.00075038793 0.00082786845 0.00045139357 -379.51281 0 444799 -379.51281 -379.51281 -4.1634089e-05 -4.207813e-05 -4.7708568e-05 -3.511557e-05 -379.51281 0 Loop time of 7.76389 on 1 procs for 875 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 = -379.512479073 -379.512808646 -379.512808646 Force two-norm initial, final = 0.291258 6.41767e-08 Force max component initial, final = 0.249675 4.20844e-08 Final line search alpha, max atom move = 1 4.20844e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6508 | 6.6508 | 6.6508 | 0.0 | 85.66 Neigh | 0.26627 | 0.26627 | 0.26627 | 0.0 | 3.43 Comm | 0.2638 | 0.2638 | 0.2638 | 0.0 | 3.40 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.03445 | 0.03445 | 0.03445 | 0.0 | 0.44 Other | | 0.5482 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 444799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444799 -379.51011 -379.51011 52.032283 -32.146238 102.89299 85.350098 -379.51011 0 444800 -379.51011 -379.51011 -31.991843 -54.090571 -12.782423 -29.102534 -379.51011 0 444900 -379.51016 -379.51016 -1.0622712 -0.57703356 3.3454778 -5.9552577 -379.51016 0 445000 -379.51016 -379.51016 0.25644487 -1.280555 1.1637934 0.88609631 -379.51016 0 445100 -379.51016 -379.51016 -0.72288254 -1.5300571 -0.19347999 -0.44511051 -379.51016 0 445200 -379.51016 -379.51016 0.0081703892 0.01632574 0.014837722 -0.0066522946 -379.51016 0 445300 -379.51016 -379.51016 -0.00021235456 0.00020849653 -0.0054209904 0.0045754301 -379.51016 0 445400 -379.51016 -379.51016 -2.0332309e-05 -2.0708057e-05 -0.00073254807 0.0006922592 -379.51016 0 445500 -379.51016 -379.51016 2.8685867e-07 -1.3485954e-07 -6.9634165e-07 1.6917772e-06 -379.51016 0 445600 -379.51016 -379.51016 -1.8406067e-08 -1.9406415e-08 -2.6555592e-08 -9.2561947e-09 -379.51016 0 445700 -379.51016 -379.51016 -1.445105e-08 -2.0130942e-08 -7.7929026e-09 -1.5429305e-08 -379.51016 0 445787 -379.51016 -379.51016 -1.6286804e-09 -7.7334411e-10 -2.3722042e-09 -1.7404928e-09 -379.51016 0 Loop time of 8.54509 on 1 procs for 988 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 = -379.510108801 -379.510164449 -379.510164449 Force two-norm initial, final = 0.124838 3.55533e-12 Force max component initial, final = 0.0907645 2.09256e-12 Final line search alpha, max atom move = 1 2.09256e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2433 | 7.2433 | 7.2433 | 0.0 | 84.77 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 1.38 Comm | 0.38421 | 0.38421 | 0.38421 | 0.0 | 4.50 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0024955 | 0.0024955 | 0.0024955 | 0.0 | 0.03 Other | | 0.7971 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 445787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445787 -379.47258 -379.47258 89.964421 -219.12976 93.503354 395.51967 -379.47258 0 445800 -379.47298 -379.47298 21.174123 21.957503 22.212872 19.351995 -379.47298 0 445900 -379.47308 -379.47308 0.71579079 0.33368932 1.39092 0.42276303 -379.47308 0 446000 -379.47308 -379.47308 -0.16196991 0.43571362 -1.1549857 0.23336231 -379.47308 0 446100 -379.47308 -379.47308 0.33010783 0.1994777 0.31567362 0.47517215 -379.47308 0 446200 -379.47308 -379.47308 0.0074369958 0.0049250035 0.011328462 0.0060575224 -379.47308 0 446300 -379.47308 -379.47308 -5.3634906e-05 0.00013177223 -0.00025474165 -3.7935294e-05 -379.47308 0 446333 -379.47308 -379.47308 2.4047656e-07 8.284531e-06 -6.9465417e-06 -6.1655958e-07 -379.47308 0 Loop time of 4.88664 on 1 procs for 546 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 = -379.472582131 -379.473082365 -379.473082365 Force two-norm initial, final = 0.42072 1.21329e-08 Force max component initial, final = 0.348911 7.30983e-09 Final line search alpha, max atom move = 1 7.30983e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1656 | 4.1656 | 4.1656 | 0.0 | 85.24 Neigh | 0.18815 | 0.18815 | 0.18815 | 0.0 | 3.85 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 3.38 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.02 Other | | 0.3661 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 446333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446333 -379.40312 -379.40312 197.88229 -364.03085 138.56925 819.10848 -379.40312 0 446400 -379.40482 -379.40482 -13.198783 0.031834889 2.6077587 -42.235942 -379.40482 0 446500 -379.4049 -379.4049 0.24262048 1.2114061 -0.30900052 -0.17454409 -379.4049 0 446600 -379.40491 -379.40491 -0.0087822491 -0.28996275 0.45353087 -0.18991487 -379.40491 0 446700 -379.40491 -379.40491 -0.004848943 -0.052327758 0.040384904 -0.0026039742 -379.40491 0 446800 -379.40491 -379.40491 0.0013548483 0.0025706104 -0.00026007239 0.0017540071 -379.40491 0 446900 -379.40491 -379.40491 3.8454667e-05 0.00010855488 4.0994352e-06 2.7096832e-06 -379.40491 0 446915 -379.40491 -379.40491 -1.5286246e-06 1.2733579e-05 9.8216045e-06 -2.7141058e-05 -379.40491 0 Loop time of 5.63997 on 1 procs for 582 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 = -379.403116398 -379.404906638 -379.404906638 Force two-norm initial, final = 0.822655 3.39269e-08 Force max component initial, final = 0.722636 2.39413e-08 Final line search alpha, max atom move = 1 2.39413e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3708 | 4.3708 | 4.3708 | 0.0 | 77.50 Neigh | 0.59002 | 0.59002 | 0.59002 | 0.0 | 10.46 Comm | 0.13933 | 0.13933 | 0.13933 | 0.0 | 2.47 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.02 Other | | 0.5382 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 126 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 : 446915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446915 -379.31165 -379.31165 217.81409 -406.15621 163.935 895.66347 -379.31165 0 447000 -379.31446 -379.31446 -37.417835 -62.661519 -18.353371 -31.238614 -379.31446 0 447100 -379.31451 -379.31451 2.1590571 6.8660395 -1.6360915 1.2472234 -379.31451 0 447200 -379.31452 -379.31452 0.74368622 1.3070345 2.4172601 -1.493236 -379.31452 0 447300 -379.31452 -379.31452 -3.8027904 -4.6431756 -4.2477101 -2.5174855 -379.31452 0 447400 -379.31452 -379.31452 -0.12192639 -0.37901046 -0.12799907 0.14123035 -379.31452 0 447500 -379.31452 -379.31452 -0.012045512 -0.0141704 -0.007600945 -0.014365191 -379.31452 0 447521 -379.31452 -379.31452 -0.0020773349 -0.0061661185 -0.0024493806 0.0023834944 -379.31452 0 Loop time of 5.68453 on 1 procs for 606 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 = -379.311646269 -379.314516815 -379.314516815 Force two-norm initial, final = 0.913946 7.04461e-06 Force max component initial, final = 0.790298 5.44334e-06 Final line search alpha, max atom move = 1 5.44334e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6891 | 4.6891 | 4.6891 | 0.0 | 82.49 Neigh | 0.4229 | 0.4229 | 0.4229 | 0.0 | 7.44 Comm | 0.17807 | 0.17807 | 0.17807 | 0.0 | 3.13 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.03 Other | | 0.3927 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 447521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447521 -379.20835 -379.20835 242.42783 -467.18084 176.8746 1017.5897 -379.20835 0 447600 -379.21148 -379.21148 -22.292615 -19.772883 -6.8657077 -40.239255 -379.21148 0 447700 -379.21159 -379.21159 -1.6713886 0.84595105 0.071475833 -5.9315926 -379.21159 0 447800 -379.2116 -379.2116 -0.76076241 -0.52491985 -8.4275305 6.6701631 -379.2116 0 447900 -379.2116 -379.2116 0.67311653 0.93062802 0.42579215 0.66292943 -379.2116 0 448000 -379.2116 -379.2116 0.0019502838 0.0050018804 0.00092866561 -7.9694443e-05 -379.2116 0 448100 -379.2116 -379.2116 0.00010718444 9.3985089e-05 0.00010922181 0.00011834644 -379.2116 0 448126 -379.2116 -379.2116 6.5084612e-05 0.00056020577 3.5609078e-05 -0.00040056101 -379.2116 0 Loop time of 6.39616 on 1 procs for 605 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 = -379.208349622 -379.211603719 -379.211603719 Force two-norm initial, final = 1.03956 6.12693e-07 Force max component initial, final = 0.898088 4.94646e-07 Final line search alpha, max atom move = 1 4.94646e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6821 | 4.6821 | 4.6821 | 0.0 | 73.20 Neigh | 1.0475 | 1.0475 | 1.0475 | 0.0 | 16.38 Comm | 0.2144 | 0.2144 | 0.2144 | 0.0 | 3.35 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.02 Other | | 0.4504 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 228 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448126 -379.10108 -379.10108 180.90689 -476.96128 186.295 833.38695 -379.10108 0 448200 -379.1042 -379.1042 86.249222 123.08049 120.48821 15.178968 -379.1042 0 448300 -379.10426 -379.10426 -2.6528834 -11.185508 3.1298921 0.096965903 -379.10426 0 448400 -379.10426 -379.10426 2.0810709 1.8099058 1.9059156 2.5273914 -379.10426 0 448500 -379.10426 -379.10426 -0.12386543 -1.4222498 -0.016260473 1.066914 -379.10426 0 448600 -379.10426 -379.10426 -0.005068423 0.011768306 -0.0098135837 -0.017159992 -379.10426 0 448626 -379.10426 -379.10426 -0.00054043027 -0.00066029114 0.00059080887 -0.0015518086 -379.10426 0 Loop time of 4.7785 on 1 procs for 500 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 = -379.101084135 -379.104257853 -379.104257853 Force two-norm initial, final = 0.910391 4.26364e-06 Force max component initial, final = 0.735665 1.36968e-06 Final line search alpha, max atom move = 1 1.36968e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6408 | 3.6408 | 3.6408 | 0.0 | 76.19 Neigh | 0.46938 | 0.46938 | 0.46938 | 0.0 | 9.82 Comm | 0.31754 | 0.31754 | 0.31754 | 0.0 | 6.65 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.017619 | 0.017619 | 0.017619 | 0.0 | 0.37 Other | | 0.333 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448626 -378.9974 -378.9974 81.027682 -595.09165 59.054553 779.12014 -378.9974 0 448700 -378.99996 -378.99996 51.757719 68.051295 48.668143 38.553719 -378.99996 0 448800 -379.00003 -379.00003 5.6535007 5.4693108 6.0952693 5.3959219 -379.00003 0 448900 -379.00003 -379.00003 0.98589187 0.7323634 0.21123473 2.0140775 -379.00003 0 449000 -379.00003 -379.00003 -0.13261964 -0.37750692 0.09423997 -0.11459196 -379.00003 0 449100 -379.00003 -379.00003 0.014980922 -0.0098092476 0.013553873 0.041198139 -379.00003 0 449180 -379.00003 -379.00003 0.020200536 0.054965228 0.033664346 -0.028027964 -379.00003 0 Loop time of 5.28728 on 1 procs for 554 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 = -378.997402056 -379.000033233 -379.000033233 Force two-norm initial, final = 0.908539 6.46562e-05 Force max component initial, final = 0.687908 4.85474e-05 Final line search alpha, max atom move = 1 4.85474e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.182 | 4.182 | 4.182 | 0.0 | 79.10 Neigh | 0.5263 | 0.5263 | 0.5263 | 0.0 | 9.95 Comm | 0.087958 | 0.087958 | 0.087958 | 0.0 | 1.66 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.02 Other | | 0.4895 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 111 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 : 449180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449180 -378.90244 -378.90244 184.54951 -498.28468 145.65386 906.27933 -378.90244 0 449200 -378.90474 -378.90474 -15.893841 -19.072058 4.9266457 -33.536112 -378.90474 0 449300 -378.90532 -378.90532 -23.267764 -43.988161 -25.71775 -0.09738092 -378.90532 0 449400 -378.90535 -378.90535 -5.1123457 -2.8666465 -9.4687854 -3.0016051 -378.90535 0 449500 -378.90535 -378.90535 0.38456336 1.5320422 -0.58567808 0.20732593 -378.90535 0 449600 -378.90535 -378.90535 -0.02496459 -0.13612268 0.18961364 -0.12838473 -378.90535 0 449700 -378.90535 -378.90535 0.20032808 0.17404917 0.37276433 0.054170735 -378.90535 0 449800 -378.90535 -378.90535 -0.0087564855 -0.0067368338 -0.01092069 -0.0086119324 -378.90535 0 449900 -378.90535 -378.90535 1.2513377e-06 -4.1325175e-05 3.3768199e-05 1.1310989e-05 -378.90535 0 450000 -378.90535 -378.90535 2.515931e-08 2.1571305e-08 2.3203455e-08 3.0703171e-08 -378.90535 0 450034 -378.90535 -378.90535 5.1529539e-09 2.8863086e-09 9.0997916e-10 1.1662574e-08 -378.90535 0 Loop time of 7.97314 on 1 procs for 854 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 = -378.902442181 -378.905348348 -378.905348348 Force two-norm initial, final = 0.957069 1.9894e-11 Force max component initial, final = 0.80025 1.02968e-11 Final line search alpha, max atom move = 1 1.02968e-11 Iterations, force evaluations = 854 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4603 | 6.4603 | 6.4603 | 0.0 | 81.03 Neigh | 0.67074 | 0.67074 | 0.67074 | 0.0 | 8.41 Comm | 0.21964 | 0.21964 | 0.21964 | 0.0 | 2.75 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.018202 | 0.018202 | 0.018202 | 0.0 | 0.23 Other | | 0.6039 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 120 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 : 450034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450034 -378.82367 -378.82367 203.37272 -304.15048 133.73783 780.53082 -378.82367 0 450100 -378.82561 -378.82561 2.4592212 2.0275668 13.684795 -8.3346983 -378.82561 0 450200 -378.82572 -378.82572 7.0930437 10.754692 3.2272988 7.2971406 -378.82572 0 450300 -378.82573 -378.82573 -2.2847945 -3.3508327 -1.8500696 -1.6534811 -378.82573 0 450400 -378.82573 -378.82573 0.044424214 0.21135291 -0.16106336 0.082983101 -378.82573 0 450422 -378.82573 -378.82573 0.018930953 0.024610579 -0.012966222 0.045148501 -378.82573 0 Loop time of 3.87182 on 1 procs for 388 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 = -378.823669116 -378.825725652 -378.825725652 Force two-norm initial, final = 0.780526 8.15967e-05 Force max component initial, final = 0.68938 3.98736e-05 Final line search alpha, max atom move = 1 3.98736e-05 Iterations, force evaluations = 388 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8108 | 2.8108 | 2.8108 | 0.0 | 72.60 Neigh | 0.42395 | 0.42395 | 0.42395 | 0.0 | 10.95 Comm | 0.22512 | 0.22512 | 0.22512 | 0.0 | 5.81 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.02 Other | | 0.4109 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 450422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450422 -378.76298 -378.76298 49.924412 -336.78541 92.565475 393.99317 -378.76298 0 450500 -378.76382 -378.76382 -15.733437 -22.24652 -11.531073 -13.422718 -378.76382 0 450600 -378.76385 -378.76385 0.60117129 0.2813357 1.3306641 0.19151411 -378.76385 0 450700 -378.76385 -378.76385 -0.14106473 0.21603059 0.38063013 -1.0198549 -378.76385 0 450800 -378.76385 -378.76385 0.008439641 -0.0047491014 0.0054685884 0.024599436 -378.76385 0 450900 -378.76385 -378.76385 -0.026915769 -0.032533399 -0.019331587 -0.028882321 -378.76385 0 451000 -378.76385 -378.76385 -0.0026889601 0.019025138 0.016191421 -0.043283439 -378.76385 0 451087 -378.76385 -378.76385 -0.016785536 -0.016051908 0.0018528424 -0.036157543 -378.76385 0 Loop time of 6.04275 on 1 procs for 665 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 = -378.762980119 -378.76384749 -378.76384749 Force two-norm initial, final = 0.49129 4.6454e-05 Force max component initial, final = 0.348058 3.194e-05 Final line search alpha, max atom move = 1 3.194e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.043 | 5.043 | 5.043 | 0.0 | 83.46 Neigh | 0.39853 | 0.39853 | 0.39853 | 0.0 | 6.60 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 2.34 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.03 Other | | 0.4578 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 451087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451087 -378.72127 -378.72127 60.131948 -212.29828 65.145024 327.54909 -378.72127 0 451100 -378.72156 -378.72156 99.126305 172.80553 -79.739932 204.31332 -378.72156 0 451200 -378.72168 -378.72168 3.1935702 -11.23802 3.2929717 17.525759 -378.72168 0 451300 -378.72168 -378.72168 0.031836533 -0.19132957 0.25992024 0.026918922 -378.72168 0 451400 -378.72168 -378.72168 0.0079747822 -0.071603268 0.09025084 0.0052767748 -378.72168 0 451500 -378.72168 -378.72168 0.00017055536 -0.001028287 0.0015858174 -4.5864329e-05 -378.72168 0 451600 -378.72168 -378.72168 -5.2081228e-06 -5.1144199e-06 -6.7361939e-06 -3.7737545e-06 -378.72168 0 451685 -378.72168 -378.72168 1.8627702e-08 1.5161083e-08 2.1662738e-08 1.9059286e-08 -378.72168 0 Loop time of 5.41284 on 1 procs for 598 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 = -378.721265115 -378.721681542 -378.721681542 Force two-norm initial, final = 0.366559 3.63156e-11 Force max component initial, final = 0.289383 1.91388e-11 Final line search alpha, max atom move = 1 1.91388e-11 Iterations, force evaluations = 598 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6093 | 4.6093 | 4.6093 | 0.0 | 85.15 Neigh | 0.26175 | 0.26175 | 0.26175 | 0.0 | 4.84 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 2.80 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.017727 | 0.017727 | 0.017727 | 0.0 | 0.33 Other | | 0.3725 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 451685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451685 -378.70078 -378.70078 -4.2606403 -151.75424 -29.367045 168.33936 -378.70078 0 451700 -378.70086 -378.70086 22.716709 49.837808 27.146058 -8.8337394 -378.70086 0 451800 -378.70088 -378.70088 -3.1870283 -1.9242733 -3.3390542 -4.2977574 -378.70088 0 451900 -378.70088 -378.70088 -0.696888 -0.17640175 -1.8748548 -0.039407409 -378.70088 0 452000 -378.70088 -378.70088 0.56235453 0.87667619 0.62207806 0.18830935 -378.70088 0 452100 -378.70088 -378.70088 0.10126702 0.023306486 0.39195055 -0.11145599 -378.70088 0 452200 -378.70088 -378.70088 0.047933931 -0.065864905 0.088882048 0.12078465 -378.70088 0 452300 -378.70088 -378.70088 0.055009341 0.047692668 0.082331689 0.035003664 -378.70088 0 452400 -378.70088 -378.70088 2.4993703e-05 -0.0022771038 0.0017123861 0.00063969877 -378.70088 0 452500 -378.70088 -378.70088 -4.0747785e-07 -4.6924813e-07 -4.4065317e-07 -3.1253227e-07 -378.70088 0 452600 -378.70088 -378.70088 -1.6985071e-09 -3.9680589e-09 6.364006e-10 -1.763863e-09 -378.70088 0 452602 -378.70088 -378.70088 -3.1726367e-09 -4.6934343e-09 -2.1711412e-09 -2.6533344e-09 -378.70088 0 Loop time of 8.00964 on 1 procs for 917 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 = -378.700780861 -378.70087669 -378.70087669 Force two-norm initial, final = 0.207623 5.40321e-12 Force max component initial, final = 0.148733 4.14705e-12 Final line search alpha, max atom move = 1 4.14705e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8648 | 6.8648 | 6.8648 | 0.0 | 85.71 Neigh | 0.16014 | 0.16014 | 0.16014 | 0.0 | 2.00 Comm | 0.24988 | 0.24988 | 0.24988 | 0.0 | 3.12 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.01 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.03 Other | | 0.7322 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 452602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452602 -378.70263 -378.70263 -23.988624 -17.041805 28.006054 -82.930121 -378.70263 0 452700 -378.70267 -378.70267 0.033934404 -1.0070992 1.068311 0.040591451 -378.70267 0 452800 -378.70267 -378.70267 -0.2678471 -2.0117434 0.27220469 0.9359974 -378.70267 0 452900 -378.70267 -378.70267 -0.081100889 0.27389849 0.037968904 -0.55517006 -378.70267 0 453000 -378.70267 -378.70267 0.098696228 0.6318559 -0.49583759 0.16007038 -378.70267 0 453100 -378.70267 -378.70267 0.0043238156 0.0088179648 0.00078787987 0.003365602 -378.70267 0 453200 -378.70267 -378.70267 0.0010633521 -0.013773588 0.013094939 0.003868706 -378.70267 0 453300 -378.70267 -378.70267 0.0002582713 -0.00058366399 0.001259039 9.9438848e-05 -378.70267 0 453400 -378.70267 -378.70267 3.851955e-08 -3.1864259e-09 8.9838074e-08 2.8907e-08 -378.70267 0 453500 -378.70267 -378.70267 4.404643e-09 5.958107e-09 -4.5137209e-09 1.1769543e-08 -378.70267 0 453529 -378.70267 -378.70267 -4.8241635e-09 -2.78774e-09 -1.1321048e-09 -1.0552646e-08 -378.70267 0 Loop time of 8.09348 on 1 procs for 927 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 = -378.702631262 -378.70266699 -378.70266699 Force two-norm initial, final = 0.0822059 1.02067e-11 Force max component initial, final = 0.0732718 9.3237e-12 Final line search alpha, max atom move = 1 9.3237e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8232 | 6.8232 | 6.8232 | 0.0 | 84.31 Neigh | 0.13605 | 0.13605 | 0.13605 | 0.0 | 1.68 Comm | 0.25419 | 0.25419 | 0.25419 | 0.0 | 3.14 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0022533 | 0.0022533 | 0.0022533 | 0.0 | 0.03 Other | | 0.8774 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 453529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453529 -378.72763 -378.72763 -69.607166 97.112456 -6.6190308 -299.31492 -378.72763 0 453600 -378.72786 -378.72786 -20.806365 -21.087912 -16.624279 -24.706902 -378.72786 0 453700 -378.72787 -378.72787 0.051317188 0.31491394 -0.021481543 -0.13948083 -378.72787 0 453800 -378.72787 -378.72787 0.0031096873 0.004111438 0.0060746823 -0.0008570585 -378.72787 0 453900 -378.72787 -378.72787 1.163685e-05 0.00017153703 -0.00014909974 1.247326e-05 -378.72787 0 453906 -378.72787 -378.72787 -0.00051547304 8.7221104e-05 -0.0011278408 -0.00050579939 -378.72787 0 Loop time of 3.36591 on 1 procs for 377 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 = -378.727630995 -378.727868684 -378.727868684 Force two-norm initial, final = 0.287778 1.10803e-06 Force max component initial, final = 0.26445 9.96408e-07 Final line search alpha, max atom move = 1 9.96408e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8155 | 2.8155 | 2.8155 | 0.0 | 83.65 Neigh | 0.087614 | 0.087614 | 0.087614 | 0.0 | 2.60 Comm | 0.13715 | 0.13715 | 0.13715 | 0.0 | 4.07 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.03 Other | | 0.3246 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 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 : 453906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453906 -378.77437 -378.77437 -87.502525 255.75296 -66.50942 -451.75112 -378.77437 0 454000 -378.77501 -378.77501 -0.70376051 0.81770691 -1.6124026 -1.3165858 -378.77501 0 454100 -378.77502 -378.77502 0.3904608 0.26484545 0.66112051 0.24541643 -378.77502 0 454200 -378.77502 -378.77502 0.048340388 0.065532808 0.0076315107 0.071856847 -378.77502 0 454300 -378.77502 -378.77502 7.530048e-08 -2.7509486e-06 2.7564065e-06 2.2044359e-07 -378.77502 0 454400 -378.77502 -378.77502 -1.2593002e-08 -1.4208328e-08 -1.3527459e-08 -1.004322e-08 -378.77502 0 454405 -378.77502 -378.77502 2.6023529e-08 1.8232445e-08 -6.1105358e-08 1.209435e-07 -378.77502 0 Loop time of 4.63261 on 1 procs for 499 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 = -378.774368692 -378.775019523 -378.775019523 Force two-norm initial, final = 0.479655 1.23293e-10 Force max component initial, final = 0.399104 1.06855e-10 Final line search alpha, max atom move = 1 1.06855e-10 Iterations, force evaluations = 499 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7659 | 3.7659 | 3.7659 | 0.0 | 81.29 Neigh | 0.34052 | 0.34052 | 0.34052 | 0.0 | 7.35 Comm | 0.17947 | 0.17947 | 0.17947 | 0.0 | 3.87 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.03 Other | | 0.3452 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 454405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454405 -378.84029 -378.84029 -98.903115 346.65048 -63.32527 -580.03455 -378.84029 0 454500 -378.84146 -378.84146 -5.1107494 -33.320396 2.8935412 15.094606 -378.84146 0 454600 -378.84147 -378.84147 -1.6594239 -1.925838 -2.5827993 -0.46963434 -378.84147 0 454700 -378.84147 -378.84147 0.96681426 -0.27995136 4.5478707 -1.3674766 -378.84147 0 454800 -378.84147 -378.84147 0.096804223 -0.00044043078 0.18814924 0.10270386 -378.84147 0 454900 -378.84147 -378.84147 0.011270495 0.030854833 0.011607284 -0.0086506321 -378.84147 0 454961 -378.84147 -378.84147 -0.044053401 -0.033744258 -0.037420835 -0.060995108 -378.84147 0 Loop time of 5.17059 on 1 procs for 556 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 = -378.840294198 -378.841473275 -378.841473275 Force two-norm initial, final = 0.624768 7.23502e-05 Force max component initial, final = 0.512393 5.38868e-05 Final line search alpha, max atom move = 1 5.38868e-05 Iterations, force evaluations = 556 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3256 | 4.3256 | 4.3256 | 0.0 | 83.66 Neigh | 0.27964 | 0.27964 | 0.27964 | 0.0 | 5.41 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 2.29 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.03 Other | | 0.4454 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 454961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454961 -378.92505 -378.92505 -230.61502 329.88588 -166.7004 -855.03055 -378.92505 0 455000 -378.92709 -378.92709 91.94184 75.703681 72.302828 127.81901 -378.92709 0 455100 -378.92731 -378.92731 -12.297639 -29.915355 -9.6135564 2.6359937 -378.92731 0 455200 -378.92732 -378.92732 -0.63389572 -2.1548871 -2.3776403 2.6308402 -378.92732 0 455300 -378.92732 -378.92732 0.1487202 0.119931 0.24543166 0.080797954 -378.92732 0 455400 -378.92732 -378.92732 -0.21978901 -0.21047752 -0.32885456 -0.12003495 -378.92732 0 455500 -378.92732 -378.92732 -0.024192237 -0.097391995 -0.037951667 0.062766952 -378.92732 0 455542 -378.92732 -378.92732 0.014502462 0.013372898 0.0076836054 0.022450882 -378.92732 0 Loop time of 5.41074 on 1 procs for 581 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 = -378.925050426 -378.927320901 -378.927320901 Force two-norm initial, final = 0.853909 2.71831e-05 Force max component initial, final = 0.755244 1.9832e-05 Final line search alpha, max atom move = 1 1.9832e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1047 | 4.1047 | 4.1047 | 0.0 | 75.86 Neigh | 0.42778 | 0.42778 | 0.42778 | 0.0 | 7.91 Comm | 0.28452 | 0.28452 | 0.28452 | 0.0 | 5.26 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.02 Other | | 0.5922 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 455542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455542 -379.02536 -379.02536 -259.09656 412.81985 -171.83277 -1018.2768 -379.02536 0 455600 -379.02826 -379.02826 12.891095 15.139095 18.264409 5.2697801 -379.02826 0 455700 -379.02839 -379.02839 2.7913966 9.3452008 2.6732329 -3.6442441 -379.02839 0 455800 -379.0284 -379.0284 -4.4563684 -6.0794853 -2.4906822 -4.7989377 -379.0284 0 455900 -379.0284 -379.0284 -0.092181767 0.12399137 -0.57113727 0.1706006 -379.0284 0 456000 -379.0284 -379.0284 -0.33660215 -0.63774577 -0.215034 -0.15702669 -379.0284 0 456100 -379.0284 -379.0284 0.053953378 0.0010272481 0.12217739 0.038655492 -379.0284 0 456200 -379.0284 -379.0284 -0.016697368 -0.0079109518 -0.030666212 -0.01151494 -379.0284 0 456225 -379.0284 -379.0284 0.021565663 0.035817138 0.0073953262 0.021484524 -379.0284 0 Loop time of 6.55765 on 1 procs for 683 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 = -379.02535716 -379.028402557 -379.028402557 Force two-norm initial, final = 1.01612 4.06927e-05 Force max component initial, final = 0.899252 3.16166e-05 Final line search alpha, max atom move = 1 3.16166e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0685 | 5.0685 | 5.0685 | 0.0 | 77.29 Neigh | 0.70344 | 0.70344 | 0.70344 | 0.0 | 10.73 Comm | 0.21629 | 0.21629 | 0.21629 | 0.0 | 3.30 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.017796 | 0.017796 | 0.017796 | 0.0 | 0.27 Other | | 0.5514 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 146 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 : 456225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456225 -379.13438 -379.13438 -273.10783 483.87395 -137.90301 -1165.2944 -379.13438 0 456300 -379.13792 -379.13792 186.43264 124.26105 121.33626 313.70061 -379.13792 0 456400 -379.13807 -379.13807 -2.8803429 16.176835 -13.402181 -11.415683 -379.13807 0 456500 -379.13809 -379.13809 -0.65787062 0.0069424527 -2.2363204 0.25576607 -379.13809 0 456600 -379.13809 -379.13809 -1.2532942 -0.89511884 -0.97149981 -1.8932639 -379.13809 0 456700 -379.13809 -379.13809 0.34078015 0.3694952 0.10983364 0.54301162 -379.13809 0 456800 -379.13809 -379.13809 -0.16099994 -0.1683705 -0.38929661 0.074667293 -379.13809 0 456900 -379.13809 -379.13809 -0.37344571 -0.37636273 -0.36099767 -0.38297674 -379.13809 0 457000 -379.13809 -379.13809 -0.018309729 -0.01632853 -0.018731794 -0.019868864 -379.13809 0 457100 -379.13809 -379.13809 -0.0024220435 -0.0031491726 -0.0018903552 -0.0022266029 -379.13809 0 457105 -379.13809 -379.13809 0.00019256868 2.7350202e-05 0.00038951236 0.00016084347 -379.13809 0 Loop time of 8.54305 on 1 procs for 880 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 = -379.134384611 -379.138087838 -379.138087838 Force two-norm initial, final = 1.15516 5.72627e-07 Force max component initial, final = 1.02885 3.43854e-07 Final line search alpha, max atom move = 1 3.43854e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5786 | 6.5786 | 6.5786 | 0.0 | 77.00 Neigh | 0.99057 | 0.99057 | 0.99057 | 0.0 | 11.60 Comm | 0.34089 | 0.34089 | 0.34089 | 0.0 | 3.99 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.24 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.02 Other | | 0.6103 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 208 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457105 -379.24554 -379.24554 -298.37834 474.74925 -196.66637 -1173.2179 -379.24554 0 457200 -379.24921 -379.24921 113.58314 122.08914 89.937109 128.72317 -379.24921 0 457300 -379.24936 -379.24936 17.70534 11.371418 1.2695544 40.475047 -379.24936 0 457400 -379.24937 -379.24937 4.4919148 1.2297463 9.9209981 2.325 -379.24937 0 457500 -379.24938 -379.24938 -0.029546476 -0.075793101 -0.03840748 0.025561154 -379.24938 0 457600 -379.24938 -379.24938 0.068438891 -0.2431781 0.56840096 -0.11990618 -379.24938 0 457658 -379.24938 -379.24938 0.015723788 -0.01749058 -0.023997734 0.088659678 -379.24938 0 Loop time of 5.76077 on 1 procs for 553 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 = -379.245540455 -379.249376898 -379.249376898 Force two-norm initial, final = 1.16583 9.97817e-05 Force max component initial, final = 1.03559 7.82709e-05 Final line search alpha, max atom move = 1 7.82709e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1394 | 4.1394 | 4.1394 | 0.0 | 71.85 Neigh | 1.024 | 1.024 | 1.024 | 0.0 | 17.78 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 2.52 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.02 Other | | 0.4505 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 210 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457658 -379.34936 -379.34936 -186.99482 506.87548 -169.63025 -898.22969 -379.34936 0 457700 -379.35195 -379.35195 5.8349825 -61.48926 -97.842067 176.83627 -379.35195 0 457800 -379.35215 -379.35215 -5.4950829 -9.4750268 -8.0383034 1.0280815 -379.35215 0 457900 -379.35219 -379.35219 4.9778899 14.492556 -5.9274539 6.3685676 -379.35219 0 458000 -379.3522 -379.3522 0.026179421 0.018577999 0.016578995 0.043381268 -379.3522 0 458028 -379.3522 -379.3522 -0.0011642727 -0.0033147356 -0.007626783 0.0074487006 -379.3522 0 Loop time of 4.32491 on 1 procs for 370 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 = -379.349363314 -379.352195101 -379.352195101 Force two-norm initial, final = 0.957584 2.89676e-05 Force max component initial, final = 0.792657 6.7302e-06 Final line search alpha, max atom move = 1 6.7302e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0025 | 3.0025 | 3.0025 | 0.0 | 69.42 Neigh | 0.97499 | 0.97499 | 0.97499 | 0.0 | 22.54 Comm | 0.11918 | 0.11918 | 0.11918 | 0.0 | 2.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.2272 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 232 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458028 -379.43468 -379.43468 -151.7814 436.81376 -152.75753 -739.40044 -379.43468 0 458100 -379.43656 -379.43656 -35.360558 -10.461172 -17.651483 -77.969021 -379.43656 0 458200 -379.43665 -379.43665 14.077451 16.828719 22.8904 2.5132338 -379.43665 0 458300 -379.43666 -379.43666 -1.8872086 0.040814768 -1.5730251 -4.1294155 -379.43666 0 458400 -379.43666 -379.43666 -0.0071678828 0.067473894 -0.098699562 0.0097220198 -379.43666 0 458500 -379.43666 -379.43666 -0.0011627862 -0.0014183625 -0.001308122 -0.00076187423 -379.43666 0 458595 -379.43666 -379.43666 1.0038769e-05 3.4187467e-05 8.6277427e-05 -9.0348589e-05 -379.43666 0 Loop time of 5.65518 on 1 procs for 567 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 = -379.434675926 -379.436655436 -379.436655436 Force two-norm initial, final = 0.798988 1.37074e-07 Force max component initial, final = 0.652389 7.97276e-08 Final line search alpha, max atom move = 1 7.97276e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3072 | 4.3072 | 4.3072 | 0.0 | 76.16 Neigh | 0.79969 | 0.79969 | 0.79969 | 0.0 | 14.14 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 2.22 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.02 Other | | 0.4211 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 162 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 : 458595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458595 -379.49262 -379.49262 -100.50178 327.22209 -124.13141 -504.59601 -379.49262 0 458600 -379.49302 -379.49302 49.865896 361.49552 -567.98417 356.08634 -379.49302 0 458700 -379.49355 -379.49355 -15.887362 -19.717166 -41.364698 13.419779 -379.49355 0 458800 -379.49358 -379.49358 -4.0509223 -6.2427056 -0.54441738 -5.365644 -379.49358 0 458900 -379.49358 -379.49358 0.47771538 0.71827772 1.0207779 -0.30590949 -379.49358 0 459000 -379.49358 -379.49358 -0.0030617729 -0.050577448 -0.00984526 0.051237389 -379.49358 0 459100 -379.49358 -379.49358 -0.0028017203 -0.0010595928 -0.0093355506 0.0019899825 -379.49358 0 459131 -379.49358 -379.49358 0.00010866713 0.0013090747 -0.0005502354 -0.0004328379 -379.49358 0 Loop time of 5.53954 on 1 procs for 536 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 = -379.49261517 -379.493580679 -379.493580679 Force two-norm initial, final = 0.562097 1.57918e-06 Force max component initial, final = 0.445158 1.15454e-06 Final line search alpha, max atom move = 1 1.15454e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0064 | 4.0064 | 4.0064 | 0.0 | 72.32 Neigh | 0.86771 | 0.86771 | 0.86771 | 0.0 | 15.66 Comm | 0.17909 | 0.17909 | 0.17909 | 0.0 | 3.23 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.02 Other | | 0.4848 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 189 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459131 -379.51689 -379.51689 -64.132242 173.44068 -103.7277 -262.1097 -379.51689 0 459200 -379.51712 -379.51712 -1.5461037 -2.3421158 -1.0552905 -1.2409048 -379.51712 0 459300 -379.51713 -379.51713 2.1123769 2.0058536 2.5993533 1.7319238 -379.51713 0 459400 -379.51713 -379.51713 0.046361179 -0.072311028 0.089585866 0.1218087 -379.51713 0 459500 -379.51713 -379.51713 -0.00013958728 -0.00071205771 0.0014335157 -0.0011402198 -379.51713 0 459587 -379.51713 -379.51713 -7.8713371e-06 -2.9704513e-05 -2.9999339e-05 3.6089841e-05 -379.51713 0 Loop time of 4.23199 on 1 procs for 456 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 = -379.516892719 -379.517127283 -379.517127283 Force two-norm initial, final = 0.300345 1.15131e-07 Force max component initial, final = 0.231215 3.18374e-08 Final line search alpha, max atom move = 1 3.18374e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6087 | 3.6087 | 3.6087 | 0.0 | 85.27 Neigh | 0.2187 | 0.2187 | 0.2187 | 0.0 | 5.17 Comm | 0.098866 | 0.098866 | 0.098866 | 0.0 | 2.34 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.03 Other | | 0.3045 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 459587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459587 -379.50506 -379.50506 22.14667 24.881037 -68.1173 109.67627 -379.50506 0 459600 -379.50514 -379.50514 24.809674 -2.913921 -1.6002886 78.943232 -379.50514 0 459700 -379.50518 -379.50518 -1.2174683 -1.0849278 -1.6547121 -0.91276489 -379.50518 0 459800 -379.50518 -379.50518 2.0495424 2.5279962 -1.4982145 5.1188456 -379.50518 0 459900 -379.50518 -379.50518 0.26263689 0.53514929 1.1285485 -0.87578713 -379.50518 0 460000 -379.50518 -379.50518 0.1388765 1.140481 -0.33099478 -0.3928567 -379.50518 0 460100 -379.50518 -379.50518 0.005008066 0.010978622 0.0053769865 -0.0013314103 -379.50518 0 460200 -379.50518 -379.50518 0.00016145522 -0.00028076146 0.0010017296 -0.00023660249 -379.50518 0 460300 -379.50518 -379.50518 -1.6670552e-08 -1.1393078e-07 3.5064729e-07 -2.8672816e-07 -379.50518 0 460357 -379.50518 -379.50518 1.375707e-07 -1.5139796e-07 4.2312344e-07 1.4098663e-07 -379.50518 0 Loop time of 6.81384 on 1 procs for 770 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.505064649 -379.505177859 -379.505177859 Force two-norm initial, final = 0.124265 4.51836e-10 Force max component initial, final = 0.096744 3.7325e-10 Final line search alpha, max atom move = 1 3.7325e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7485 | 5.7485 | 5.7485 | 0.0 | 84.36 Neigh | 0.19761 | 0.19761 | 0.19761 | 0.0 | 2.90 Comm | 0.26571 | 0.26571 | 0.26571 | 0.0 | 3.90 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.03 Other | | 0.5998 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 460357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460357 -379.45713 -379.45713 157.76845 -118.59867 51.8344 540.06961 -379.45713 0 460400 -379.45792 -379.45792 15.318583 19.181705 16.913831 9.8602126 -379.45792 0 460500 -379.45797 -379.45797 -1.0301836 17.556424 -2.4015932 -18.245382 -379.45797 0 460600 -379.45798 -379.45798 -0.55203909 1.2434576 -3.1505609 0.25098602 -379.45798 0 460700 -379.45798 -379.45798 -0.0012196359 -0.0041813436 0.018221876 -0.01769944 -379.45798 0 460800 -379.45798 -379.45798 -0.0013253983 -0.0013902809 -0.0011302903 -0.0014556237 -379.45798 0 460858 -379.45798 -379.45798 -8.2329571e-08 -5.6468045e-06 2.3696099e-06 3.0302058e-06 -379.45798 0 Loop time of 4.81993 on 1 procs for 501 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 = -379.457129095 -379.457977756 -379.457977756 Force two-norm initial, final = 0.508117 1.87002e-08 Force max component initial, final = 0.476397 4.98219e-09 Final line search alpha, max atom move = 1 4.98219e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7252 | 3.7252 | 3.7252 | 0.0 | 77.29 Neigh | 0.44608 | 0.44608 | 0.44608 | 0.0 | 9.25 Comm | 0.16622 | 0.16622 | 0.16622 | 0.0 | 3.45 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.02 Other | | 0.4811 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 460858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460858 -379.37744 -379.37744 194.00276 -294.55275 95.545928 781.01511 -379.37744 0 460900 -379.37931 -379.37931 31.193135 32.695198 44.737412 16.146796 -379.37931 0 461000 -379.37957 -379.37957 -21.522245 -20.929099 -15.644633 -27.993004 -379.37957 0 461100 -379.37958 -379.37958 3.966737 1.7947852 5.3498541 4.7555717 -379.37958 0 461200 -379.37958 -379.37958 -1.4593402 0.68035535 -4.7721562 -0.28621978 -379.37958 0 461300 -379.37958 -379.37958 0.80094891 0.85736954 2.0030989 -0.45762165 -379.37958 0 461400 -379.37958 -379.37958 0.068175241 0.024390405 -0.099187374 0.27932269 -379.37958 0 461500 -379.37958 -379.37958 -0.12291025 -0.12255359 -0.059001468 -0.1871757 -379.37958 0 461600 -379.37958 -379.37958 0.040331804 0.37601695 0.19254023 -0.44756177 -379.37958 0 461667 -379.37958 -379.37958 -0.00081995843 0.002735788 0.0039277344 -0.0091233977 -379.37958 0 Loop time of 7.89955 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 = -379.377436258 -379.379584553 -379.379584553 Force two-norm initial, final = 0.77151 1.92588e-05 Force max component initial, final = 0.68902 8.04774e-06 Final line search alpha, max atom move = 1 8.04774e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3325 | 6.3325 | 6.3325 | 0.0 | 80.16 Neigh | 0.74026 | 0.74026 | 0.74026 | 0.0 | 9.37 Comm | 0.2694 | 0.2694 | 0.2694 | 0.0 | 3.41 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.018221 | 0.018221 | 0.018221 | 0.0 | 0.23 Other | | 0.5388 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 166 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461667 -379.27526 -379.27526 238.53108 -348.34149 67.187318 996.74741 -379.27526 0 461700 -379.27811 -379.27811 -29.746547 -68.881884 -21.943244 1.5854853 -379.27811 0 461800 -379.27837 -379.27837 4.3022585 -1.5829807 4.6058802 9.8838759 -379.27837 0 461900 -379.27839 -379.27839 2.3866747 -0.36834512 3.2847664 4.2436029 -379.27839 0 462000 -379.27839 -379.27839 2.0711245 1.7829954 4.2052585 0.22511965 -379.27839 0 462100 -379.27839 -379.27839 -0.33766449 -0.43834852 -0.46747301 -0.10717193 -379.27839 0 462200 -379.27839 -379.27839 -0.033376451 0.21777571 0.15729603 -0.4752011 -379.27839 0 462300 -379.27839 -379.27839 -0.14371704 -0.14715424 -0.14136299 -0.14263388 -379.27839 0 462400 -379.27839 -379.27839 0.0020184261 0.0015938777 0.0015845935 0.002876807 -379.27839 0 462500 -379.27839 -379.27839 2.3497352e-05 -0.00020959996 -0.00014358068 0.00042367269 -379.27839 0 462543 -379.27839 -379.27839 -1.0410486e-05 -1.1700366e-05 -1.2433663e-05 -7.0974274e-06 -379.27839 0 Loop time of 8.05502 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.275263874 -379.278394482 -379.278394482 Force two-norm initial, final = 0.973651 1.6355e-08 Force max component initial, final = 0.879526 1.09727e-08 Final line search alpha, max atom move = 1 1.09727e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5249 | 6.5249 | 6.5249 | 0.0 | 81.00 Neigh | 0.80056 | 0.80056 | 0.80056 | 0.0 | 9.94 Comm | 0.26416 | 0.26416 | 0.26416 | 0.0 | 3.28 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.02 Other | | 0.4631 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 172 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462543 -379.15974 -379.15974 337.3151 -407.08004 94.04645 1324.9789 -379.15974 0 462600 -379.16402 -379.16402 -27.376721 -7.489729 35.355754 -109.99619 -379.16402 0 462700 -379.16429 -379.16429 -9.3372325 -26.788228 -1.0820299 -0.14143987 -379.16429 0 462800 -379.16431 -379.16431 0.35509907 -9.5205008 32.159854 -21.574056 -379.16431 0 462900 -379.16432 -379.16432 -2.0762485 -6.171748 -0.95586717 0.89886974 -379.16432 0 463000 -379.16432 -379.16432 -0.17626896 0.5010012 0.25005384 -1.2798619 -379.16432 0 463100 -379.16432 -379.16432 -0.089603542 -0.095378269 0.006543558 -0.17997591 -379.16432 0 463200 -379.16432 -379.16432 0.015988919 0.083743975 0.14773514 -0.18351236 -379.16432 0 463300 -379.16432 -379.16432 0.0015417134 -0.00066137644 0.0050007295 0.00028578721 -379.16432 0 463400 -379.16432 -379.16432 8.5119039e-05 3.123818e-05 0.00018630568 3.7813263e-05 -379.16432 0 463500 -379.16432 -379.16432 1.6813781e-08 2.4737931e-08 2.4517524e-08 1.185889e-09 -379.16432 0 463600 -379.16432 -379.16432 -5.9927586e-08 -9.5157975e-08 -2.5628163e-08 -5.8996619e-08 -379.16432 0 463687 -379.16432 -379.16432 9.9806845e-09 1.5449488e-09 8.6537788e-09 1.9743326e-08 -379.16432 0 Loop time of 10.5299 on 1 procs for 1144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.159742687 -379.164316139 -379.164316139 Force two-norm initial, final = 1.26757 2.47764e-11 Force max component initial, final = 1.16938 1.7422e-11 Final line search alpha, max atom move = 1 1.7422e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4342 | 7.4342 | 7.4342 | 0.0 | 70.60 Neigh | 1.0935 | 1.0935 | 1.0935 | 0.0 | 10.38 Comm | 0.49846 | 0.49846 | 0.49846 | 0.0 | 4.73 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.055356 | 0.055356 | 0.055356 | 0.0 | 0.53 Other | | 1.448 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 234 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463687 -379.10081 -379.10081 119.58024 -8.5663489 -210.50232 577.80939 -379.10081 0 463700 -379.10166 -379.10166 52.629242 40.369199 55.388001 62.130526 -379.10166 0 463800 -379.10186 -379.10186 -4.7424391 -6.398266 -9.6076788 1.7786275 -379.10186 0 463900 -379.10188 -379.10188 0.30234073 0.53021809 0.37092196 0.0058821509 -379.10188 0 464000 -379.10188 -379.10188 0.56137457 0.57971026 0.53073047 0.57368298 -379.10188 0 464100 -379.10188 -379.10188 0.0098765362 0.0098976541 0.013929344 0.0058026108 -379.10188 0 464200 -379.10188 -379.10188 -0.0023129787 -0.0043267926 -0.0043165975 0.0017044539 -379.10188 0 464300 -379.10188 -379.10188 -1.6169946e-06 -7.3048064e-06 8.9603918e-06 -6.5065692e-06 -379.10188 0 464382 -379.10188 -379.10188 -9.0640885e-09 9.2486206e-08 -4.1735386e-08 -7.7943085e-08 -379.10188 0 Loop time of 6.4612 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.100812533 -379.101879514 -379.101879514 Force two-norm initial, final = 0.567354 7.21883e-10 Force max component initial, final = 0.510096 1.59386e-10 Final line search alpha, max atom move = 1 1.59386e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8481 | 4.8481 | 4.8481 | 0.0 | 75.03 Neigh | 0.66804 | 0.66804 | 0.66804 | 0.0 | 10.34 Comm | 0.29321 | 0.29321 | 0.29321 | 0.0 | 4.54 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.017843 | 0.017843 | 0.017843 | 0.0 | 0.28 Other | | 0.6337 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464382 -378.97079 -378.97079 244.61501 -537.53852 60.630538 1210.753 -378.97079 0 464400 -378.97474 -378.97474 -44.156447 -110.27619 -124.8452 102.65204 -378.97474 0 464500 -378.97535 -378.97535 -13.966455 -4.4301843 -38.165342 0.69616193 -378.97535 0 464600 -378.97537 -378.97537 -0.75263764 0.22995597 -0.70875086 -1.779118 -378.97537 0 464700 -378.97537 -378.97537 0.7503877 1.701695 0.20282819 0.34663992 -378.97537 0 464800 -378.97537 -378.97537 0.015741203 0.04698914 0.017226126 -0.016991656 -378.97537 0 464869 -378.97537 -378.97537 -0.022268959 -0.032719253 -0.0048584961 -0.029229127 -378.97537 0 Loop time of 4.61154 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.97079295 -378.975368836 -378.975368836 Force two-norm initial, final = 1.22063 4.73687e-05 Force max component initial, final = 1.06898 2.89018e-05 Final line search alpha, max atom move = 1 2.89018e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.418 | 3.418 | 3.418 | 0.0 | 74.12 Neigh | 0.58328 | 0.58328 | 0.58328 | 0.0 | 12.65 Comm | 0.23539 | 0.23539 | 0.23539 | 0.0 | 5.10 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.02 Other | | 0.3736 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 126 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 : 464869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464869 -378.84948 -378.84948 260.99467 -478.63795 74.765359 1186.8566 -378.84948 0 464900 -378.85328 -378.85328 -28.64401 -76.703658 -10.915906 1.6875334 -378.85328 0 465000 -378.85373 -378.85373 -23.168315 -32.758628 -23.055151 -13.691165 -378.85373 0 465100 -378.85374 -378.85374 -0.0060529093 -0.10341548 1.6186518 -1.5333951 -378.85374 0 465200 -378.85374 -378.85374 0.3627969 1.0621265 0.47233612 -0.44607188 -378.85374 0 465300 -378.85374 -378.85374 0.18011746 0.22472198 0.39930924 -0.083678833 -378.85374 0 465400 -378.85374 -378.85374 0.057254914 0.02332082 0.13352894 0.014914981 -378.85374 0 465500 -378.85374 -378.85374 0.0055413301 0.055859406 -0.012706829 -0.026528587 -378.85374 0 465600 -378.85374 -378.85374 -0.026593414 -0.043378052 -0.011457498 -0.024944694 -378.85374 0 465700 -378.85374 -378.85374 3.9825779e-05 4.4837631e-05 2.9108485e-05 4.5531222e-05 -378.85374 0 465800 -378.85374 -378.85374 2.1328482e-07 1.7310986e-07 1.8616283e-07 2.8058175e-07 -378.85374 0 465896 -378.85374 -378.85374 -6.810254e-09 -3.8377697e-08 -6.1143693e-09 2.4061304e-08 -378.85374 0 Loop time of 9.01964 on 1 procs for 1027 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.849478755 -378.853742977 -378.853742977 Force two-norm initial, final = 1.18043 4.05076e-11 Force max component initial, final = 1.04813 3.39074e-11 Final line search alpha, max atom move = 1 3.39074e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3549 | 7.3549 | 7.3549 | 0.0 | 81.54 Neigh | 0.46979 | 0.46979 | 0.46979 | 0.0 | 5.21 Comm | 0.29229 | 0.29229 | 0.29229 | 0.0 | 3.24 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0023453 | 0.0023453 | 0.0023453 | 0.0 | 0.03 Other | | 0.8999 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 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 : 465896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465896 -378.73907 -378.73907 171.42106 -508.8551 70.186053 952.93224 -378.73907 0 465900 -378.74008 -378.74008 -558.45723 58.929824 -1218.1946 -516.10693 -378.74008 0 466000 -378.74244 -378.74244 77.087244 74.602166 74.994201 81.665365 -378.74244 0 466100 -378.74252 -378.74252 1.528267 1.2457906 1.5515493 1.7874612 -378.74252 0 466200 -378.74253 -378.74253 -0.013380566 0.041235014 -0.36209686 0.28072014 -378.74253 0 466300 -378.74253 -378.74253 0.11467376 0.095678494 0.11405469 0.1342881 -378.74253 0 466400 -378.74253 -378.74253 -0.0032640925 -0.05698838 0.019617742 0.02757836 -378.74253 0 466500 -378.74253 -378.74253 -1.832491e-06 5.0988718e-06 1.1627173e-05 -2.2223518e-05 -378.74253 0 466556 -378.74253 -378.74253 -1.7469365e-06 -2.7212148e-06 -4.0749879e-07 -2.1120958e-06 -378.74253 0 Loop time of 6.28621 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.739069891 -378.742525875 -378.742525875 Force two-norm initial, final = 1.00105 3.07482e-09 Force max component initial, final = 0.841741 2.40477e-09 Final line search alpha, max atom move = 1 2.40477e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9123 | 4.9123 | 4.9123 | 0.0 | 78.14 Neigh | 0.72164 | 0.72164 | 0.72164 | 0.0 | 11.48 Comm | 0.28111 | 0.28111 | 0.28111 | 0.0 | 4.47 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.03 Other | | 0.3692 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 170 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466556 -378.64431 -378.64431 213.33896 -322.08542 77.644557 884.45773 -378.64431 0 466600 -378.64681 -378.64681 -135.60861 -101.19026 -130.93245 -174.70312 -378.64681 0 466700 -378.64713 -378.64713 -10.040622 -5.2578955 1.9175748 -26.781546 -378.64713 0 466800 -378.64715 -378.64715 -8.9051003 -9.9445486 -11.766011 -5.0047411 -378.64715 0 466900 -378.64715 -378.64715 -0.30824583 -0.45280289 -0.2829089 -0.18902571 -378.64715 0 467000 -378.64715 -378.64715 0.13438402 0.069275134 0.10872414 0.22515277 -378.64715 0 467100 -378.64715 -378.64715 0.17370455 0.16690763 0.035227055 0.31897897 -378.64715 0 467200 -378.64715 -378.64715 0.10600317 0.12653728 0.0132952 0.17817703 -378.64715 0 467300 -378.64715 -378.64715 0.0020210723 0.0023488643 0.0018214948 0.0018928578 -378.64715 0 467400 -378.64715 -378.64715 1.7546601e-07 1.608199e-06 1.7132043e-06 -2.7950052e-06 -378.64715 0 467500 -378.64715 -378.64715 2.5965489e-09 1.493977e-08 6.710042e-09 -1.3860166e-08 -378.64715 0 467569 -378.64715 -378.64715 -1.0977543e-08 1.6397579e-08 -3.4510622e-08 -1.4819586e-08 -378.64715 0 Loop time of 9.12523 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.644305721 -378.647150736 -378.647150736 Force two-norm initial, final = 0.874905 3.98149e-11 Force max component initial, final = 0.781431 3.04981e-11 Final line search alpha, max atom move = 1 3.04981e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8723 | 6.8723 | 6.8723 | 0.0 | 75.31 Neigh | 0.67167 | 0.67167 | 0.67167 | 0.0 | 7.36 Comm | 0.44204 | 0.44204 | 0.44204 | 0.0 | 4.84 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.20 Other | | 1.12 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467569 -378.56986 -378.56986 79.312059 -363.0694 56.152959 544.85262 -378.56986 0 467600 -378.57112 -378.57112 28.490113 54.257358 -23.30991 54.522892 -378.57112 0 467700 -378.57124 -378.57124 0.034830265 -0.93329487 1.06166 -0.023874359 -378.57124 0 467800 -378.57124 -378.57124 -0.10587502 -0.23382221 -0.34789706 0.2640942 -378.57124 0 467900 -378.57124 -378.57124 -0.41621483 -1.2563827 -0.84612641 0.85386459 -378.57124 0 468000 -378.57124 -378.57124 -0.3700671 -1.233124 -0.53368724 0.65660988 -378.57124 0 468100 -378.57124 -378.57124 0.013556667 0.0077984436 0.012976478 0.019895078 -378.57124 0 468200 -378.57124 -378.57124 0.027337844 0.0030825201 0.0013948101 0.077536202 -378.57124 0 468300 -378.57124 -378.57124 -0.015795789 -0.012716006 -0.014424577 -0.020246784 -378.57124 0 468331 -378.57124 -378.57124 -0.0044234588 -0.0055764719 -0.011857566 0.0041636613 -378.57124 0 Loop time of 6.53898 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 = -378.56986215 -378.571243521 -378.571243521 Force two-norm initial, final = 0.613844 1.22862e-05 Force max component initial, final = 0.481534 1.04797e-05 Final line search alpha, max atom move = 1 1.04797e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2182 | 5.2182 | 5.2182 | 0.0 | 79.80 Neigh | 0.29129 | 0.29129 | 0.29129 | 0.0 | 4.45 Comm | 0.19675 | 0.19675 | 0.19675 | 0.0 | 3.01 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.03 Other | | 0.8307 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468331 -378.51493 -378.51493 87.801454 -256.66948 -8.2804617 528.3543 -378.51493 0 468400 -378.51573 -378.51573 -2.6014657 -2.4662749 -5.4263852 0.088262903 -378.51573 0 468500 -378.51575 -378.51575 -4.8564754 -3.6918652 -8.7670639 -2.110497 -378.51575 0 468600 -378.51575 -378.51575 0.12358046 0.30822195 0.30096061 -0.23844118 -378.51575 0 468700 -378.51575 -378.51575 0.023768363 -0.058773613 0.15021502 -0.020136317 -378.51575 0 468800 -378.51575 -378.51575 0.046002176 0.022411835 0.032260384 0.083334308 -378.51575 0 468900 -378.51575 -378.51575 0.0082864251 0.003433531 0.015270352 0.0061553921 -378.51575 0 469000 -378.51575 -378.51575 0.0019693031 0.0071560664 -0.00050114556 -0.00074701154 -378.51575 0 469100 -378.51575 -378.51575 3.408679e-06 4.3707307e-05 -1.1404343e-05 -2.2076927e-05 -378.51575 0 469200 -378.51575 -378.51575 4.8122741e-08 1.4218817e-07 1.1126542e-07 -1.0908536e-07 -378.51575 0 469227 -378.51575 -378.51575 -2.8914884e-08 -4.9764708e-08 -4.1569587e-08 4.5896428e-09 -378.51575 0 Loop time of 7.70472 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.514934293 -378.515748582 -378.515748582 Force two-norm initial, final = 0.539037 8.58535e-11 Force max component initial, final = 0.466995 4.39936e-11 Final line search alpha, max atom move = 1 4.39936e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9387 | 5.9387 | 5.9387 | 0.0 | 77.08 Neigh | 0.34906 | 0.34906 | 0.34906 | 0.0 | 4.53 Comm | 0.34723 | 0.34723 | 0.34723 | 0.0 | 4.51 Output | 0.016639 | 0.016639 | 0.016639 | 0.0 | 0.22 Modify | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.03 Other | | 1.051 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 469227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469227 -378.48252 -378.48252 19.975565 -124.88994 5.696088 179.12055 -378.48252 0 469300 -378.48272 -378.48272 8.1688724 -3.2639911 7.6284187 20.14219 -378.48272 0 469400 -378.48273 -378.48273 -0.15382086 0.15420452 -0.45309548 -0.16257164 -378.48273 0 469500 -378.48273 -378.48273 -0.09875105 -0.043592554 -0.17424653 -0.07841407 -378.48273 0 469600 -378.48273 -378.48273 0.00053806974 -0.014814682 0.013396056 0.0030328353 -378.48273 0 469700 -378.48273 -378.48273 8.1808526e-06 7.1067002e-05 -2.9985506e-05 -1.6538938e-05 -378.48273 0 469784 -378.48273 -378.48273 -2.0284199e-07 -1.8380441e-06 -1.7724353e-06 3.0019534e-06 -378.48273 0 Loop time of 4.81541 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.482520826 -378.482727492 -378.482727492 Force two-norm initial, final = 0.208216 4.48853e-09 Force max component initial, final = 0.158333 2.65351e-09 Final line search alpha, max atom move = 1 2.65351e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7223 | 3.7223 | 3.7223 | 0.0 | 77.30 Neigh | 0.24307 | 0.24307 | 0.24307 | 0.0 | 5.05 Comm | 0.16845 | 0.16845 | 0.16845 | 0.0 | 3.50 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.03 Other | | 0.6801 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469784 -378.47349 -378.47349 20.563067 1.5828204 40.867365 19.239014 -378.47349 0 469800 -378.47351 -378.47351 -1.0634998 1.1127568 -1.0723966 -3.2308597 -378.47351 0 469900 -378.47351 -378.47351 0.02971041 -0.017683528 -0.099169177 0.20598393 -378.47351 0 469962 -378.47351 -378.47351 -0.012291364 -0.0050938477 -0.019367207 -0.012413038 -378.47351 0 Loop time of 1.47793 on 1 procs for 178 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 = -378.473492701 -378.473514931 -378.473514931 Force two-norm initial, final = 0.0505306 2.18601e-05 Force max component initial, final = 0.0361256 1.71201e-05 Final line search alpha, max atom move = 1 1.71201e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 85.09 Neigh | 0.019636 | 0.019636 | 0.019636 | 0.0 | 1.33 Comm | 0.010094 | 0.010094 | 0.010094 | 0.0 | 0.68 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.03 Other | | 0.1902 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469962 -378.48747 -378.48747 -95.132994 -21.073373 -42.377915 -221.9477 -378.48747 0 470000 -378.48761 -378.48761 -36.89015 -56.176517 -41.73091 -12.763023 -378.48761 0 470100 -378.48762 -378.48762 0.63644821 1.341205 0.661608 -0.093468396 -378.48762 0 470200 -378.48762 -378.48762 0.56015971 -0.26572938 0.60706596 1.3391426 -378.48762 0 470300 -378.48762 -378.48762 0.37359337 0.32906903 0.58552204 0.20618903 -378.48762 0 470400 -378.48762 -378.48762 -0.029329736 -0.047100519 -0.052113051 0.011224362 -378.48762 0 470438 -378.48762 -378.48762 -0.0033450318 0.013228377 -0.027026438 0.0037629659 -378.48762 0 Loop time of 4.13796 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.487471921 -378.487622848 -378.487622848 Force two-norm initial, final = 0.208328 3.01066e-05 Force max component initial, final = 0.196199 2.38894e-05 Final line search alpha, max atom move = 1 2.38894e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.759 | 3.759 | 3.759 | 0.0 | 90.84 Neigh | 0.20962 | 0.20962 | 0.20962 | 0.0 | 5.07 Comm | 0.045563 | 0.045563 | 0.045563 | 0.0 | 1.10 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.03 Other | | 0.1225 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470438 -378.52668 -378.52668 -51.32146 147.04126 77.010934 -378.01657 -378.52668 0 470500 -378.5271 -378.5271 11.814715 12.743863 10.35266 12.34762 -378.5271 0 470600 -378.52712 -378.52712 -2.2740305 -2.5303739 -1.4474709 -2.8442467 -378.52712 0 470700 -378.52712 -378.52712 0.67055107 0.98950937 0.61759379 0.40455004 -378.52712 0 470800 -378.52712 -378.52712 -0.0047608998 -0.042086479 -0.053409207 0.081212986 -378.52712 0 470806 -378.52712 -378.52712 0.00033649309 0.0024052393 -0.0039880072 0.0025922472 -378.52712 0 Loop time of 3.31414 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.526684304 -378.52711581 -378.52711581 Force two-norm initial, final = 0.379696 8.10824e-06 Force max component initial, final = 0.334135 3.5248e-06 Final line search alpha, max atom move = 1 3.5248e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6866 | 2.6866 | 2.6866 | 0.0 | 81.07 Neigh | 0.24813 | 0.24813 | 0.24813 | 0.0 | 7.49 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 5.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.2077 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 470806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470806 -378.58909 -378.58909 -73.265548 335.14363 -12.532061 -542.40821 -378.58909 0 470900 -378.59007 -378.59007 23.156087 4.5537643 5.5526973 59.3618 -378.59007 0 471000 -378.5901 -378.5901 0.19405342 0.73480119 0.099537489 -0.25217842 -378.5901 0 471100 -378.5901 -378.5901 0.44070526 0.10014284 0.73321807 0.48875488 -378.5901 0 471200 -378.5901 -378.5901 -0.0038138039 -0.075101217 0.075396739 -0.011736934 -378.5901 0 471300 -378.5901 -378.5901 0.00092951092 0.00056841788 0.0014830117 0.00073710319 -378.5901 0 471400 -378.5901 -378.5901 5.7224761e-06 -9.4862282e-05 -8.5312354e-06 0.00012056095 -378.5901 0 471401 -378.5901 -378.5901 -5.1955725e-06 -4.7327781e-06 1.3227818e-05 -2.4081758e-05 -378.5901 0 Loop time of 6.12365 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.58909138 -378.590099031 -378.590099031 Force two-norm initial, final = 0.586473 5.10787e-08 Force max component initial, final = 0.479415 2.12868e-08 Final line search alpha, max atom move = 1 2.12868e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1941 | 4.1941 | 4.1941 | 0.0 | 68.49 Neigh | 1.1407 | 1.1407 | 1.1407 | 0.0 | 18.63 Comm | 0.2624 | 0.2624 | 0.2624 | 0.0 | 4.29 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.02 Other | | 0.5249 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 257 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471401 -378.67145 -378.67145 -228.56658 240.1553 -68.267196 -857.58785 -378.67145 0 471500 -378.67357 -378.67357 8.8466264 11.255735 5.5193907 9.764753 -378.67357 0 471600 -378.67358 -378.67358 0.69616697 -1.6016926 3.9280262 -0.23783269 -378.67358 0 471700 -378.67358 -378.67358 0.11300348 0.15788192 0.16227863 0.018849907 -378.67358 0 471800 -378.67358 -378.67358 -0.0013575974 0.026874979 -0.027910111 -0.0030376604 -378.67358 0 471900 -378.67358 -378.67358 6.2968764e-06 -0.00026486717 0.00025466947 2.9088327e-05 -378.67358 0 472000 -378.67358 -378.67358 2.7517368e-07 2.4785356e-06 -6.6846426e-07 -9.8455034e-07 -378.67358 0 472021 -378.67358 -378.67358 -1.4379024e-07 -6.9425438e-07 -5.540873e-07 8.1697097e-07 -378.67358 0 Loop time of 5.52747 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.671454321 -378.67358421 -378.67358421 Force two-norm initial, final = 0.820714 1.07127e-09 Force max component initial, final = 0.757927 7.22064e-10 Final line search alpha, max atom move = 1 7.22064e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4914 | 4.4914 | 4.4914 | 0.0 | 81.26 Neigh | 0.43368 | 0.43368 | 0.43368 | 0.0 | 7.85 Comm | 0.20764 | 0.20764 | 0.20764 | 0.0 | 3.76 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.017613 | 0.017613 | 0.017613 | 0.0 | 0.32 Other | | 0.3769 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 472021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472021 -378.77337 -378.77337 -264.51719 301.07359 -74.941678 -1019.6835 -378.77337 0 472100 -378.77633 -378.77633 26.726015 18.199877 38.205466 23.772703 -378.77633 0 472200 -378.77642 -378.77642 13.303856 12.802224 8.9757082 18.133635 -378.77642 0 472300 -378.77643 -378.77643 -1.8319345 -1.1272158 -2.3860657 -1.9825221 -378.77643 0 472400 -378.77643 -378.77643 -0.011128908 0.058824238 -0.020973941 -0.071237022 -378.77643 0 472500 -378.77643 -378.77643 -0.014543104 -0.0071164511 -0.014987289 -0.021525572 -378.77643 0 472600 -378.77643 -378.77643 -0.00019083823 -0.00024758992 -0.00041594029 9.1015537e-05 -378.77643 0 472640 -378.77643 -378.77643 -4.7274015e-06 3.8283729e-06 -4.1254472e-06 -1.388513e-05 -378.77643 0 Loop time of 5.72161 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.773369224 -378.776429956 -378.776429956 Force two-norm initial, final = 0.979556 2.54125e-08 Force max component initial, final = 0.900992 1.22698e-08 Final line search alpha, max atom move = 1 1.22698e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.593 | 4.593 | 4.593 | 0.0 | 80.27 Neigh | 0.60461 | 0.60461 | 0.60461 | 0.0 | 10.57 Comm | 0.12441 | 0.12441 | 0.12441 | 0.0 | 2.17 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.02 Other | | 0.398 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 122 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 : 472640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472640 -378.88998 -378.88998 -218.61862 482.20471 -65.322859 -1072.7377 -378.88998 0 472700 -378.89348 -378.89348 88.793921 145.18187 -18.505331 139.70523 -378.89348 0 472800 -378.89368 -378.89368 15.373906 0.78736405 -18.275555 63.609909 -378.89368 0 472900 -378.89371 -378.89371 0.2400977 0.080186172 -0.56325024 1.2033572 -378.89371 0 473000 -378.89371 -378.89371 0.27434181 0.24676657 0.4767957 0.099463153 -378.89371 0 473100 -378.89371 -378.89371 0.097362156 -0.0086693634 0.06794015 0.23281568 -378.89371 0 473200 -378.89371 -378.89371 0.1065076 0.1366162 0.12743307 0.055473516 -378.89371 0 473300 -378.89371 -378.89371 0.03178561 0.13368882 0.053469061 -0.091801054 -378.89371 0 473400 -378.89371 -378.89371 -0.0015271472 0.0018186659 -0.0049301155 -0.001469992 -378.89371 0 473465 -378.89371 -378.89371 -1.0365418e-06 -1.2705702e-06 -1.5294933e-06 -3.0956203e-07 -378.89371 0 Loop time of 7.89238 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.889981476 -378.893710045 -378.893710045 Force two-norm initial, final = 1.08242 5.39402e-09 Force max component initial, final = 0.947638 1.35095e-09 Final line search alpha, max atom move = 1 1.35095e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1271 | 6.1271 | 6.1271 | 0.0 | 77.63 Neigh | 0.88287 | 0.88287 | 0.88287 | 0.0 | 11.19 Comm | 0.3134 | 0.3134 | 0.3134 | 0.0 | 3.97 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.23 Other | | 0.5504 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473465 -379.01647 -379.01647 -282.58487 384.28079 -74.709291 -1157.3261 -379.01647 0 473500 -379.02041 -379.02041 83.521013 120.08232 104.89445 25.586272 -379.02041 0 473600 -379.02088 -379.02088 -25.613619 -19.307564 -34.735736 -22.797557 -379.02088 0 473700 -379.02092 -379.02092 0.0021797469 4.8035584 0.10740169 -4.9044208 -379.02092 0 473800 -379.02092 -379.02092 -0.22885071 -0.66972954 -1.2633423 1.2465197 -379.02092 0 473900 -379.02092 -379.02092 0.0036028701 0.0035931066 -0.014366475 0.021581979 -379.02092 0 473985 -379.02092 -379.02092 3.2807247e-05 0.00011545628 -2.8932353e-05 1.189781e-05 -379.02092 0 Loop time of 5.41665 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.016470689 -379.020916654 -379.020916654 Force two-norm initial, final = 1.12663 1.2471e-07 Force max component initial, final = 1.02211 1.01915e-07 Final line search alpha, max atom move = 1 1.01915e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7882 | 3.7882 | 3.7882 | 0.0 | 69.94 Neigh | 0.96455 | 0.96455 | 0.96455 | 0.0 | 17.81 Comm | 0.24452 | 0.24452 | 0.24452 | 0.0 | 4.51 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.02 Other | | 0.4178 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 218 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473985 -379.14611 -379.14611 -237.79562 490.80112 -55.078494 -1149.1095 -379.14611 0 474000 -379.14956 -379.14956 -110.52272 150.54467 -61.027559 -421.08527 -379.14956 0 474100 -379.15057 -379.15057 8.300233 -8.7583156 -9.5743501 43.233364 -379.15057 0 474200 -379.15069 -379.15069 8.8282873 -2.972413 12.766095 16.69118 -379.15069 0 474300 -379.15069 -379.15069 -3.1477168 -4.902829 -2.2199207 -2.3204008 -379.15069 0 474400 -379.1507 -379.1507 -0.37966299 -0.37005257 -0.3619794 -0.406957 -379.1507 0 474500 -379.1507 -379.1507 0.052706592 0.04872094 0.059658934 0.049739903 -379.1507 0 474600 -379.1507 -379.1507 -0.12230293 -0.16795732 -0.11758049 -0.081370987 -379.1507 0 474700 -379.1507 -379.1507 0.12267175 0.070251343 0.011631475 0.28613244 -379.1507 0 474705 -379.1507 -379.1507 -0.0006844331 -0.0048596499 -0.0067146902 0.0095210408 -379.1507 0 Loop time of 6.88994 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.146112028 -379.15069515 -379.15069515 Force two-norm initial, final = 1.15104 2.25642e-05 Force max component initial, final = 1.01455 8.40768e-06 Final line search alpha, max atom move = 1 8.40768e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1724 | 5.1724 | 5.1724 | 0.0 | 75.07 Neigh | 0.81114 | 0.81114 | 0.81114 | 0.0 | 11.77 Comm | 0.32202 | 0.32202 | 0.32202 | 0.0 | 4.67 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.02 Other | | 0.5823 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 182 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474705 -379.26988 -379.26988 -223.45632 448.55422 -33.819107 -1085.1041 -379.26988 0 474800 -379.27393 -379.27393 8.3243589 35.614574 13.1846 -23.826098 -379.27393 0 474900 -379.2741 -379.2741 -11.663257 -21.202715 -14.119194 0.33213802 -379.2741 0 475000 -379.27414 -379.27414 -0.34407824 -0.19743004 -0.42007923 -0.41472545 -379.27414 0 475100 -379.27415 -379.27415 0.22789023 0.33699153 0.2730846 0.073594567 -379.27415 0 475200 -379.27415 -379.27415 0.031022807 0.015801388 0.020129547 0.057137486 -379.27415 0 475300 -379.27415 -379.27415 0.015846678 0.019735933 0.0029764298 0.024827671 -379.27415 0 475317 -379.27415 -379.27415 -0.03011748 -0.034287829 -0.053597352 -0.0024672577 -379.27415 0 Loop time of 6.31632 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.269884025 -379.274147157 -379.274147157 Force two-norm initial, final = 1.08207 6.11597e-05 Force max component initial, final = 0.957775 4.73001e-05 Final line search alpha, max atom move = 1 4.73001e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3254 | 4.3254 | 4.3254 | 0.0 | 68.48 Neigh | 1.2293 | 1.2293 | 1.2293 | 0.0 | 19.46 Comm | 0.25565 | 0.25565 | 0.25565 | 0.0 | 4.05 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.02 Other | | 0.5043 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 254 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475317 -379.37843 -379.37843 -192.81694 367.4251 -2.8661003 -943.00982 -379.37843 0 475400 -379.38149 -379.38149 99.16396 110.74757 119.0801 67.664217 -379.38149 0 475500 -379.38155 -379.38155 15.403717 14.978564 20.858044 10.374543 -379.38155 0 475600 -379.38155 -379.38155 0.56873379 0.020701194 1.5510756 0.13442464 -379.38155 0 475700 -379.38155 -379.38155 0.0013458121 -0.00086558393 -0.038999372 0.043902392 -379.38155 0 475800 -379.38155 -379.38155 0.0049989166 0.025539874 -0.0067067783 -0.0038363458 -379.38155 0 475900 -379.38155 -379.38155 -0.00050537886 -0.00022059116 -0.00052158612 -0.00077395929 -379.38155 0 476000 -379.38155 -379.38155 1.9490138e-09 -1.4400597e-07 -1.0277437e-06 1.1775967e-06 -379.38155 0 476063 -379.38155 -379.38155 -5.0667759e-07 -6.9085106e-07 -1.3136618e-06 4.8448008e-07 -379.38155 0 Loop time of 6.93195 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.378425691 -379.381552864 -379.381552864 Force two-norm initial, final = 0.93363 1.39922e-09 Force max component initial, final = 0.832141 1.15909e-09 Final line search alpha, max atom move = 1 1.15909e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5884 | 5.5884 | 5.5884 | 0.0 | 80.62 Neigh | 0.64875 | 0.64875 | 0.64875 | 0.0 | 9.36 Comm | 0.24715 | 0.24715 | 0.24715 | 0.0 | 3.57 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.017922 | 0.017922 | 0.017922 | 0.0 | 0.26 Other | | 0.4294 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 155 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 : 476063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476063 -379.46141 -379.46141 -97.832825 267.26401 101.96786 -662.73035 -379.46141 0 476100 -379.46306 -379.46306 -6.3262038 -9.5710957 13.438838 -22.846354 -379.46306 0 476200 -379.46314 -379.46314 1.8583082 0.91958505 1.2336129 3.4217267 -379.46314 0 476300 -379.46315 -379.46315 -2.8809097 -3.5392664 -3.3670099 -1.7364527 -379.46315 0 476400 -379.46315 -379.46315 0.051987035 -0.22181163 0.32564185 0.052130882 -379.46315 0 476500 -379.46315 -379.46315 0.00034694906 0.00064818337 3.7314303e-05 0.0003553495 -379.46315 0 476600 -379.46315 -379.46315 5.2936935e-08 5.8179452e-08 2.2367651e-08 7.82637e-08 -379.46315 0 476649 -379.46315 -379.46315 -1.2171249e-08 -1.2928165e-08 -2.0327532e-08 -3.2580497e-09 -379.46315 0 Loop time of 5.26825 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.46141247 -379.463149554 -379.463149554 Force two-norm initial, final = 0.669747 3.28735e-11 Force max component initial, final = 0.584715 1.79331e-11 Final line search alpha, max atom move = 1 1.79331e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.381 | 4.381 | 4.381 | 0.0 | 83.16 Neigh | 0.33337 | 0.33337 | 0.33337 | 0.0 | 6.33 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 2.58 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.02 Other | | 0.4166 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 476649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476649 -379.51123 -379.51123 -62.073332 113.98481 126.34402 -426.54882 -379.51123 0 476700 -379.51187 -379.51187 38.026382 38.019156 34.530002 41.529986 -379.51187 0 476800 -379.5119 -379.5119 -1.2512132 -0.6398216 -0.080315079 -3.0335029 -379.5119 0 476900 -379.5119 -379.5119 -0.33036975 -0.84204245 -0.49451437 0.34544757 -379.5119 0 477000 -379.5119 -379.5119 0.083583144 0.10530903 -0.024894754 0.17033516 -379.5119 0 477100 -379.5119 -379.5119 0.0068256229 0.011755805 0.0024028033 0.0063182603 -379.5119 0 477112 -379.5119 -379.5119 -0.00082492387 -0.0063482335 -0.0011846906 0.0050581525 -379.5119 0 Loop time of 4.13999 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.511231873 -379.51190419 -379.51190419 Force two-norm initial, final = 0.424902 7.26713e-06 Force max component initial, final = 0.376303 5.59973e-06 Final line search alpha, max atom move = 1 5.59973e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2803 | 3.2803 | 3.2803 | 0.0 | 79.24 Neigh | 0.28871 | 0.28871 | 0.28871 | 0.0 | 6.97 Comm | 0.17632 | 0.17632 | 0.17632 | 0.0 | 4.26 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.03 Other | | 0.3933 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 477112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477112 -379.52563 -379.52563 -25.057159 -51.862766 94.997025 -118.30574 -379.52563 0 477200 -379.52575 -379.52575 6.6131849 13.352642 6.2761759 0.21073685 -379.52575 0 477300 -379.52575 -379.52575 3.0774648 3.9783026 4.0594794 1.1946124 -379.52575 0 477400 -379.52575 -379.52575 -0.4921404 1.0544581 -1.4998227 -1.0310567 -379.52575 0 477500 -379.52575 -379.52575 -0.007702533 0.23673981 -0.17926296 -0.080584448 -379.52575 0 477579 -379.52575 -379.52575 0.0048599411 0.00088913847 0.0042100561 0.0094806288 -379.52575 0 Loop time of 4.16228 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.525627624 -379.5257535 -379.5257535 Force two-norm initial, final = 0.149352 9.77547e-06 Force max component initial, final = 0.104364 8.3636e-06 Final line search alpha, max atom move = 1 8.3636e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.507 | 3.507 | 3.507 | 0.0 | 84.26 Neigh | 0.23266 | 0.23266 | 0.23266 | 0.0 | 5.59 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 2.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.03 Other | | 0.3055 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 477579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477579 -379.50429 -379.50429 60.909476 -221.97777 153.67989 251.0263 -379.50429 0 477600 -379.50447 -379.50447 -20.923549 -10.182064 -0.92252075 -51.666062 -379.50447 0 477700 -379.5045 -379.5045 -1.3208802 -3.0569539 -0.7970383 -0.10864838 -379.5045 0 477800 -379.5045 -379.5045 0.26634918 -0.36175409 0.86577608 0.29502557 -379.5045 0 477900 -379.5045 -379.5045 -0.045243489 -0.1747378 -0.085206187 0.12421352 -379.5045 0 478000 -379.5045 -379.5045 -0.072689195 -0.11210274 -0.083294424 -0.022670426 -379.5045 0 478100 -379.5045 -379.5045 -9.9224949e-05 -0.00031337931 -0.00057273808 0.00058844255 -379.5045 0 478200 -379.5045 -379.5045 -7.7006146e-07 -8.9121883e-06 6.722279e-06 -1.2027502e-07 -379.5045 0 478300 -379.5045 -379.5045 -1.4919131e-08 1.9369202e-07 -1.8997276e-07 -4.8476652e-08 -379.5045 0 478400 -379.5045 -379.5045 -3.0939269e-09 3.8431406e-09 -3.929149e-09 -9.1957724e-09 -379.5045 0 478408 -379.5045 -379.5045 -4.2034721e-09 -5.729824e-09 2.7035658e-10 -7.150949e-09 -379.5045 0 Loop time of 7.05826 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.504288861 -379.50449998 -379.50449998 Force two-norm initial, final = 0.331632 9.62036e-12 Force max component initial, final = 0.22144 6.30786e-12 Final line search alpha, max atom move = 1 6.30786e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8676 | 5.8676 | 5.8676 | 0.0 | 83.13 Neigh | 0.25556 | 0.25556 | 0.25556 | 0.0 | 3.62 Comm | 0.21086 | 0.21086 | 0.21086 | 0.0 | 2.99 Output | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.24 Modify | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.03 Other | | 0.7058 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478408 -379.44973 -379.44973 169.74196 -372.14814 198.50401 682.87002 -379.44973 0 478500 -379.45091 -379.45091 -60.833587 -51.343857 -59.526124 -71.63078 -379.45091 0 478600 -379.45096 -379.45096 6.7325408 8.0014582 3.8687406 8.3274237 -379.45096 0 478700 -379.45097 -379.45097 -0.40498858 -0.093075248 -0.13880138 -0.98308912 -379.45097 0 478800 -379.45097 -379.45097 -0.34144493 -0.36763294 -0.4451743 -0.21152756 -379.45097 0 478900 -379.45097 -379.45097 -0.0044933055 -0.038029409 0.017420135 0.0071293579 -379.45097 0 479000 -379.45097 -379.45097 -0.00063501599 -0.00084200707 0.00013163916 -0.0011946801 -379.45097 0 479100 -379.45097 -379.45097 -0.00018830019 -8.0505081e-05 -0.00020952082 -0.00027487467 -379.45097 0 479150 -379.45097 -379.45097 -7.7937453e-08 -1.4320923e-07 -7.6881583e-07 6.7821271e-07 -379.45097 0 Loop time of 6.81772 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 = -379.449734013 -379.450970954 -379.450970954 Force two-norm initial, final = 0.724312 8.03277e-09 Force max component initial, final = 0.602416 1.91721e-09 Final line search alpha, max atom move = 1 1.91721e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4655 | 5.4655 | 5.4655 | 0.0 | 80.17 Neigh | 0.54654 | 0.54654 | 0.54654 | 0.0 | 8.02 Comm | 0.21388 | 0.21388 | 0.21388 | 0.0 | 3.14 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.03 Other | | 0.5897 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 479150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479150 -379.37078 -379.37078 193.31963 -416.77547 221.28479 775.44957 -379.37078 0 479200 -379.37282 -379.37282 44.776459 4.793881 28.618246 100.91725 -379.37282 0 479300 -379.37297 -379.37297 -7.0014247 -21.016376 -22.131728 22.14383 -379.37297 0 479400 -379.37298 -379.37298 0.6671155 1.6555001 -4.0614335 4.40728 -379.37298 0 479500 -379.37298 -379.37298 -0.085738796 -0.46387336 -0.045695649 0.25235262 -379.37298 0 479600 -379.37298 -379.37298 1.1188142 0.85581694 1.0332156 1.4674101 -379.37298 0 479700 -379.37298 -379.37298 0.01168309 0.01884619 0.019336522 -0.0031334416 -379.37298 0 479800 -379.37298 -379.37298 -0.018437749 -0.011530277 -0.026969131 -0.016813838 -379.37298 0 479900 -379.37298 -379.37298 -0.00012706837 -0.00024129777 -9.224846e-05 -4.7658873e-05 -379.37298 0 480000 -379.37298 -379.37298 -2.2155588e-08 1.4989266e-07 -8.2996841e-08 -1.3336258e-07 -379.37298 0 480100 -379.37298 -379.37298 1.1977467e-08 2.2628717e-08 -2.6830727e-09 1.5986755e-08 -379.37298 0 480200 -379.37298 -379.37298 -6.2059406e-09 -1.8387758e-08 3.2126641e-09 -3.4427283e-09 -379.37298 0 480235 -379.37298 -379.37298 -8.4472747e-10 -1.2950016e-09 -5.845139e-10 -6.5466689e-10 -379.37298 0 Loop time of 10.1164 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.370778197 -379.372979465 -379.372979465 Force two-norm initial, final = 0.828956 2.29384e-12 Force max component initial, final = 0.684178 1.14311e-12 Final line search alpha, max atom move = 1 1.14311e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1153 | 8.1153 | 8.1153 | 0.0 | 80.22 Neigh | 0.92224 | 0.92224 | 0.92224 | 0.0 | 9.12 Comm | 0.30912 | 0.30912 | 0.30912 | 0.0 | 3.06 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.01 Modify | 0.03519 | 0.03519 | 0.03519 | 0.0 | 0.35 Other | | 0.734 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 222 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480235 -379.27754 -379.27754 150.63076 -506.14112 177.10379 780.9296 -379.27754 0 480300 -379.28 -379.28 -11.543067 -59.292905 -36.766765 61.430468 -379.28 0 480400 -379.28013 -379.28013 -16.45002 -18.00047 7.0382691 -38.387861 -379.28013 0 480500 -379.28014 -379.28014 -0.23861956 -0.26828864 -0.32422984 -0.12334021 -379.28014 0 480600 -379.28014 -379.28014 0.12239341 -0.35374325 0.34323852 0.37768495 -379.28014 0 480700 -379.28014 -379.28014 0.16199753 0.18253423 0.099436132 0.20402221 -379.28014 0 480800 -379.28014 -379.28014 -0.011249224 -0.043744004 -0.065417674 0.075414006 -379.28014 0 480900 -379.28014 -379.28014 -0.11976834 -0.071406789 -0.064694838 -0.2232034 -379.28014 0 481000 -379.28014 -379.28014 1.9355638e-05 0.00063371399 0.00062836299 -0.0012040101 -379.28014 0 481005 -379.28014 -379.28014 0.0024139672 0.0019565724 0.012428641 -0.0071433124 -379.28014 0 Loop time of 7.30732 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.277541105 -379.28014083 -379.28014083 Force two-norm initial, final = 0.871427 1.30435e-05 Force max component initial, final = 0.689157 1.09685e-05 Final line search alpha, max atom move = 1 1.09685e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8128 | 5.8128 | 5.8128 | 0.0 | 79.55 Neigh | 0.80136 | 0.80136 | 0.80136 | 0.0 | 10.97 Comm | 0.28404 | 0.28404 | 0.28404 | 0.0 | 3.89 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.02 Other | | 0.4069 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 190 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481005 -379.17885 -379.17885 138.14004 -505.73025 178.95862 741.19173 -379.17885 0 481100 -379.18131 -379.18131 8.3745828 6.2302809 7.240003 11.653464 -379.18131 0 481200 -379.18135 -379.18135 -3.8255583 -3.5678045 -1.2418578 -6.6670125 -379.18135 0 481300 -379.18135 -379.18135 0.28376327 0.027242612 0.50671033 0.31733687 -379.18135 0 481400 -379.18135 -379.18135 -0.02815586 -0.021550901 -0.036701425 -0.026215253 -379.18135 0 481500 -379.18135 -379.18135 0.0030828509 5.6997835e-05 -0.0032035738 0.012395129 -379.18135 0 481600 -379.18135 -379.18135 -0.00029842174 -0.0008089768 -0.0021236867 0.0020373983 -379.18135 0 481700 -379.18135 -379.18135 -0.00038530795 -0.00064114544 -0.00035217672 -0.00016260171 -379.18135 0 481800 -379.18135 -379.18135 -2.8449651e-08 -4.0493065e-08 -2.1970053e-08 -2.2885833e-08 -379.18135 0 481900 -379.18135 -379.18135 1.9751053e-08 8.7996177e-09 3.8400792e-08 1.205275e-08 -379.18135 0 481935 -379.18135 -379.18135 -4.6624874e-09 -5.9133256e-09 -2.2500354e-09 -5.8241011e-09 -379.18135 0 Loop time of 8.19116 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.178849569 -379.181350656 -379.181350656 Force two-norm initial, final = 0.84953 8.25746e-12 Force max component initial, final = 0.654196 5.22122e-12 Final line search alpha, max atom move = 1 5.22122e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9307 | 6.9307 | 6.9307 | 0.0 | 84.61 Neigh | 0.51771 | 0.51771 | 0.51771 | 0.0 | 6.32 Comm | 0.24565 | 0.24565 | 0.24565 | 0.0 | 3.00 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.03 Other | | 0.4947 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481935 -379.0809 -379.0809 186.13901 -568.61221 204.30132 922.72791 -379.0809 0 482000 -379.0835 -379.0835 -4.1559393 -7.6012958 17.935872 -22.802394 -379.0835 0 482100 -379.08365 -379.08365 -0.72279856 0.90593365 0.13378264 -3.208112 -379.08365 0 482200 -379.08365 -379.08365 1.5163481 1.9335563 1.4293572 1.1861309 -379.08365 0 482300 -379.08365 -379.08365 0.2070899 2.4362989 -0.66891196 -1.1461173 -379.08365 0 482400 -379.08365 -379.08365 0.099085043 -0.00023287131 0.016763192 0.28072481 -379.08365 0 482465 -379.08365 -379.08365 -0.00030773426 -0.00048586963 -0.00058825438 0.00015092123 -379.08365 0 Loop time of 4.89199 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.080895113 -379.08365489 -379.08365489 Force two-norm initial, final = 1.00892 1.11275e-06 Force max component initial, final = 0.814524 5.19287e-07 Final line search alpha, max atom move = 1 5.19287e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9814 | 3.9814 | 3.9814 | 0.0 | 81.39 Neigh | 0.51333 | 0.51333 | 0.51333 | 0.0 | 10.49 Comm | 0.102 | 0.102 | 0.102 | 0.0 | 2.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.02 Other | | 0.2939 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 110 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 : 482465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482465 -378.99071 -378.99071 151.41442 -521.71369 185.67569 790.28127 -378.99071 0 482500 -378.99311 -378.99311 23.413325 44.090489 2.8576433 23.291842 -378.99311 0 482600 -378.99341 -378.99341 71.464031 32.391906 32.449839 149.55035 -378.99341 0 482700 -378.99347 -378.99347 -1.385285 -2.5963939 -0.88001492 -0.67944604 -378.99347 0 482800 -378.99347 -378.99347 0.55246102 1.9771305 -0.18339742 -0.13635001 -378.99347 0 482900 -378.99347 -378.99347 -0.38053042 -0.024237949 -0.39703366 -0.72031965 -378.99347 0 483000 -378.99347 -378.99347 -0.16388102 -0.1039325 -0.08845392 -0.29925663 -378.99347 0 483100 -378.99347 -378.99347 -0.044820262 0.004770303 0.0068402225 -0.14607131 -378.99347 0 483200 -378.99347 -378.99347 -0.12395078 0.015335372 -0.045937097 -0.34125061 -378.99347 0 483229 -378.99347 -378.99347 0.0005196919 -0.002048469 -0.00050624492 0.0041137896 -378.99347 0 Loop time of 6.85571 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.990714071 -378.993470651 -378.993470651 Force two-norm initial, final = 0.884162 1.03865e-05 Force max component initial, final = 0.697723 3.63148e-06 Final line search alpha, max atom move = 1 3.63148e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4306 | 5.4306 | 5.4306 | 0.0 | 79.21 Neigh | 0.48256 | 0.48256 | 0.48256 | 0.0 | 7.04 Comm | 0.38349 | 0.38349 | 0.38349 | 0.0 | 5.59 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.017889 | 0.017889 | 0.017889 | 0.0 | 0.26 Other | | 0.5409 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 483229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483229 -378.91533 -378.91533 125.03763 -316.84573 147.86609 544.09252 -378.91533 0 483300 -378.91674 -378.91674 109.33698 192.4973 -36.182896 171.69655 -378.91674 0 483400 -378.91685 -378.91685 -5.0687757 6.0260683 -13.053835 -8.1785606 -378.91685 0 483500 -378.91685 -378.91685 -0.51746927 0.6886752 -0.38736305 -1.85372 -378.91685 0 483600 -378.91685 -378.91685 -1.423897 -1.5548357 -0.29574796 -2.4211073 -378.91685 0 483700 -378.91685 -378.91685 0.058956767 0.083166804 0.012655322 0.081048176 -378.91685 0 483706 -378.91685 -378.91685 0.0083319311 0.010424201 0.018013145 -0.0034415529 -378.91685 0 Loop time of 4.34353 on 1 procs for 477 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.915334653 -378.916849736 -378.916849736 Force two-norm initial, final = 0.60587 2.113e-05 Force max component initial, final = 0.480496 1.59092e-05 Final line search alpha, max atom move = 1 1.59092e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5695 | 3.5695 | 3.5695 | 0.0 | 82.18 Neigh | 0.3907 | 0.3907 | 0.3907 | 0.0 | 8.99 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 2.99 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.02 Other | | 0.2525 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 483706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483706 -378.85662 -378.85662 44.500059 -343.52755 112.79204 364.23568 -378.85662 0 483800 -378.85738 -378.85738 13.73921 -5.9678317 15.546272 31.639188 -378.85738 0 483900 -378.85739 -378.85739 0.21692149 0.093614036 -0.52399748 1.0811479 -378.85739 0 484000 -378.85739 -378.85739 -0.51659529 -0.79453291 0.81859615 -1.5738491 -378.85739 0 484100 -378.85739 -378.85739 -0.0028497568 -0.055106991 -0.0002238454 0.046781566 -378.85739 0 484200 -378.85739 -378.85739 -0.00039155199 -0.00057359656 0.00013587469 -0.0007369341 -378.85739 0 484300 -378.85739 -378.85739 0.00027254019 0.00019476476 0.00054724829 7.5607514e-05 -378.85739 0 484400 -378.85739 -378.85739 -1.490539e-06 -1.431003e-06 -1.2137831e-06 -1.8268309e-06 -378.85739 0 484416 -378.85739 -378.85739 -1.2269186e-07 -1.3520772e-07 -1.0043782e-07 -1.3243003e-07 -378.85739 0 Loop time of 6.15031 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.856619317 -378.857393124 -378.857393124 Force two-norm initial, final = 0.477824 6.08748e-10 Force max component initial, final = 0.321717 1.55191e-10 Final line search alpha, max atom move = 1 1.55191e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1867 | 5.1867 | 5.1867 | 0.0 | 84.33 Neigh | 0.21501 | 0.21501 | 0.21501 | 0.0 | 3.50 Comm | 0.17359 | 0.17359 | 0.17359 | 0.0 | 2.82 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.034063 | 0.034063 | 0.034063 | 0.0 | 0.55 Other | | 0.5407 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 484416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484416 -378.81646 -378.81646 56.543101 -244.39903 47.571069 366.45726 -378.81646 0 484500 -378.81688 -378.81688 0.1746631 -16.916866 4.6989457 12.74191 -378.81688 0 484600 -378.81689 -378.81689 -0.28194173 -0.69205123 0.16971787 -0.32349182 -378.81689 0 484700 -378.81689 -378.81689 -0.053627753 -0.0083266578 -0.0013575003 -0.1511991 -378.81689 0 484800 -378.81689 -378.81689 -0.015675388 -0.026098414 -0.0030912762 -0.017836476 -378.81689 0 484900 -378.81689 -378.81689 -6.0760485e-06 -9.998067e-05 7.2463445e-05 9.2890791e-06 -378.81689 0 485000 -378.81689 -378.81689 -2.8682253e-07 -6.2473129e-06 3.5780494e-06 1.808796e-06 -378.81689 0 485080 -378.81689 -378.81689 6.3135036e-10 2.3046258e-09 -1.0897375e-08 1.0486801e-08 -378.81689 0 Loop time of 5.67518 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.816462506 -378.816887853 -378.816887853 Force two-norm initial, final = 0.404753 2.07493e-11 Force max component initial, final = 0.323696 9.62595e-12 Final line search alpha, max atom move = 1 9.62595e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5402 | 4.5402 | 4.5402 | 0.0 | 80.00 Neigh | 0.22224 | 0.22224 | 0.22224 | 0.0 | 3.92 Comm | 0.23498 | 0.23498 | 0.23498 | 0.0 | 4.14 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014486 | 0.0014486 | 0.0014486 | 0.0 | 0.03 Other | | 0.676 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 485080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485080 -378.79737 -378.79737 16.213831 -121.88752 5.3529731 165.17604 -378.79737 0 485100 -378.79744 -378.79744 11.359344 12.501875 2.1885229 19.387634 -378.79744 0 485200 -378.79746 -378.79746 3.8122124 5.42007 2.1912065 3.8253606 -378.79746 0 485300 -378.79746 -378.79746 0.18966005 -0.71171524 0.36433216 0.91636323 -378.79746 0 485400 -378.79746 -378.79746 -0.17393895 0.0053402708 0.047741478 -0.5748986 -378.79746 0 485500 -378.79746 -378.79746 0.00032507183 -3.7254579e-05 0.00019493224 0.00081753783 -378.79746 0 485600 -378.79746 -378.79746 6.9951452e-06 9.9931193e-06 3.932709e-06 7.0596072e-06 -378.79746 0 485683 -378.79746 -378.79746 1.8079645e-09 1.5357294e-08 1.1167643e-08 -2.1101043e-08 -378.79746 0 Loop time of 5.16635 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 = -378.797368932 -378.797458168 -378.797458168 Force two-norm initial, final = 0.187301 5.42716e-11 Force max component initial, final = 0.14591 1.86392e-11 Final line search alpha, max atom move = 1 1.86392e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5332 | 4.5332 | 4.5332 | 0.0 | 87.74 Neigh | 0.14677 | 0.14677 | 0.14677 | 0.0 | 2.84 Comm | 0.088963 | 0.088963 | 0.088963 | 0.0 | 1.72 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.03 Other | | 0.3958 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 485683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485683 -378.79962 -378.79962 -48.445797 -46.568025 -4.2834929 -94.485874 -378.79962 0 485700 -378.79965 -378.79965 -36.846727 -22.451027 -52.630731 -35.458423 -378.79965 0 485800 -378.79967 -378.79967 -5.9906847 -7.6165251 -3.8893774 -6.4661517 -378.79967 0 485900 -378.79967 -378.79967 -1.0167591 -1.6969028 0.68363432 -2.0370087 -378.79967 0 486000 -378.79967 -378.79967 -0.51875955 -0.76495552 -0.15569694 -0.63562618 -378.79967 0 486100 -378.79967 -378.79967 0.021056647 -0.0027069215 0.098128014 -0.032251151 -378.79967 0 486200 -378.79967 -378.79967 -0.034073475 -0.069811579 -0.017857258 -0.014551586 -378.79967 0 486300 -378.79967 -378.79967 0.013092796 0.032092443 -0.026057763 0.033243708 -378.79967 0 486400 -378.79967 -378.79967 -0.00030114803 -0.00018621275 -2.8550898e-05 -0.00068868044 -378.79967 0 486446 -378.79967 -378.79967 -7.2148978e-07 -7.4233723e-06 -2.4994545e-06 7.7583575e-06 -378.79967 0 Loop time of 6.5059 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.799623819 -378.799668137 -378.799668137 Force two-norm initial, final = 0.0968834 5.07843e-08 Force max component initial, final = 0.0834667 1.05014e-08 Final line search alpha, max atom move = 1 1.05014e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7441 | 5.7441 | 5.7441 | 0.0 | 88.29 Neigh | 0.16291 | 0.16291 | 0.16291 | 0.0 | 2.50 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 2.76 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.03 Other | | 0.4172 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 486446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486446 -378.82407 -378.82407 -44.104254 137.81875 16.633321 -286.76484 -378.82407 0 486500 -378.82428 -378.82428 7.4376311 33.878025 -14.729996 3.1648647 -378.82428 0 486600 -378.82429 -378.82429 0.043047196 -0.33073245 -0.11628983 0.57616386 -378.82429 0 486700 -378.82429 -378.82429 -0.12505989 -0.43012878 -0.011936092 0.066885197 -378.82429 0 486800 -378.82429 -378.82429 -0.00027098419 0.00099879327 -0.0032076464 0.0013959006 -378.82429 0 486900 -378.82429 -378.82429 0.00024587594 0.0003454771 0.00011548881 0.00027666192 -378.82429 0 487000 -378.82429 -378.82429 1.710575e-06 1.2169945e-06 2.0586293e-06 1.8561012e-06 -378.82429 0 487100 -378.82429 -378.82429 9.7639062e-09 -8.8286681e-08 7.9355627e-08 3.8222772e-08 -378.82429 0 487182 -378.82429 -378.82429 -2.8969887e-09 -1.8910274e-09 -3.1784803e-09 -3.6214585e-09 -378.82429 0 Loop time of 6.3771 on 1 procs for 736 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.824072662 -378.824292847 -378.824292847 Force two-norm initial, final = 0.290141 4.97074e-12 Force max component initial, final = 0.253312 3.19915e-12 Final line search alpha, max atom move = 1 3.19915e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3187 | 5.3187 | 5.3187 | 0.0 | 83.40 Neigh | 0.19172 | 0.19172 | 0.19172 | 0.0 | 3.01 Comm | 0.23609 | 0.23609 | 0.23609 | 0.0 | 3.70 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.03 Other | | 0.6285 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487182 -378.86979 -378.86979 -84.995584 266.037 -83.234708 -437.78904 -378.86979 0 487200 -378.87029 -378.87029 17.923142 -47.598136 -0.75836589 102.12593 -378.87029 0 487300 -378.87045 -378.87045 0.6627786 -3.8291124 4.44296 1.3744881 -378.87045 0 487400 -378.87046 -378.87046 1.3408458 -1.0866291 2.480885 2.6282814 -378.87046 0 487500 -378.87046 -378.87046 -0.41546017 -0.33025958 -0.50224294 -0.413878 -378.87046 0 487600 -378.87046 -378.87046 -0.0013007571 -0.001380777 -0.023021141 0.020499646 -378.87046 0 487700 -378.87046 -378.87046 -0.00014099807 -0.0001154783 0.00013810198 -0.00044561789 -378.87046 0 487800 -378.87046 -378.87046 2.72945e-05 1.6700519e-06 3.8464038e-05 4.174941e-05 -378.87046 0 487900 -378.87046 -378.87046 1.4319453e-08 1.4989689e-07 7.7940068e-08 -1.848786e-07 -378.87046 0 488000 -378.87046 -378.87046 -3.1358724e-09 1.6131989e-09 -6.543696e-09 -4.4771202e-09 -378.87046 0 488050 -378.87046 -378.87046 1.9663305e-11 -5.4594372e-10 2.7086238e-10 3.3407126e-10 -378.87046 0 Loop time of 7.52116 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 = -378.869790455 -378.870459567 -378.870459567 Force two-norm initial, final = 0.475069 1.91564e-12 Force max component initial, final = 0.386701 5.3302e-13 Final line search alpha, max atom move = 1 5.3302e-13 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6586 | 6.6586 | 6.6586 | 0.0 | 88.53 Neigh | 0.30977 | 0.30977 | 0.30977 | 0.0 | 4.12 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 1.62 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.03 Other | | 0.4282 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 488050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488050 -378.93419 -378.93419 -142.84071 309.283 -120.78167 -617.02347 -378.93419 0 488100 -378.93533 -378.93533 71.703183 151.5599 50.100637 13.449012 -378.93533 0 488200 -378.93544 -378.93544 -1.8083478 -0.24725827 -3.5672007 -1.6105845 -378.93544 0 488300 -378.93544 -378.93544 -2.3596155 -2.2128647 -2.9513272 -1.9146545 -378.93544 0 488400 -378.93544 -378.93544 -1.3523719 -0.92980578 -3.1264506 -0.0008593525 -378.93544 0 488500 -378.93544 -378.93544 -0.067259586 -0.085523014 0.010956484 -0.12721223 -378.93544 0 488600 -378.93544 -378.93544 0.011486871 0.044685288 -0.013255407 0.0030307313 -378.93544 0 488700 -378.93544 -378.93544 -0.0095324688 -0.050804937 0.032314539 -0.010107009 -378.93544 0 488719 -378.93544 -378.93544 -0.00058877316 -0.0027201019 -0.0047172261 0.0056710086 -378.93544 0 Loop time of 5.98741 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.934188995 -378.935444372 -378.935444372 Force two-norm initial, final = 0.643142 8.68228e-06 Force max component initial, final = 0.544954 5.00885e-06 Final line search alpha, max atom move = 1 5.00885e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0396 | 5.0396 | 5.0396 | 0.0 | 84.17 Neigh | 0.46427 | 0.46427 | 0.46427 | 0.0 | 7.75 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 1.82 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.02 Other | | 0.3728 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488719 -379.0167 -379.0167 -177.93254 370.16368 -139.36532 -764.59598 -379.0167 0 488800 -379.01856 -379.01856 64.258361 105.09386 69.747057 17.93417 -379.01856 0 488900 -379.01861 -379.01861 -0.48016617 -1.3075877 0.021604596 -0.15451538 -379.01861 0 489000 -379.01861 -379.01861 0.84654366 1.8103492 1.4308933 -0.70161148 -379.01861 0 489100 -379.01861 -379.01861 -0.74947185 -0.2781258 -0.56044947 -1.4098403 -379.01861 0 489200 -379.01861 -379.01861 0.029729997 0.025205695 -0.048192421 0.11217672 -379.01861 0 489300 -379.01861 -379.01861 -0.00096053795 -0.0011499009 -0.0014382494 -0.00029346353 -379.01861 0 489400 -379.01861 -379.01861 -3.5141197e-05 8.1808312e-05 0.00022614634 -0.00041337824 -379.01861 0 489500 -379.01861 -379.01861 -1.1200912e-08 -1.0171836e-08 -1.0690326e-08 -1.2740574e-08 -379.01861 0 489516 -379.01861 -379.01861 5.0814414e-08 9.0128824e-08 3.6519954e-08 2.5794463e-08 -379.01861 0 Loop time of 7.02933 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 = -379.016703717 -379.01861118 -379.01861118 Force two-norm initial, final = 0.790155 9.03525e-11 Force max component initial, final = 0.675176 7.95616e-11 Final line search alpha, max atom move = 1 7.95616e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6529 | 5.6529 | 5.6529 | 0.0 | 80.42 Neigh | 0.44809 | 0.44809 | 0.44809 | 0.0 | 6.37 Comm | 0.18064 | 0.18064 | 0.18064 | 0.0 | 2.57 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.01 Modify | 0.034157 | 0.034157 | 0.034157 | 0.0 | 0.49 Other | | 0.7132 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 489516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489516 -379.11225 -379.11225 -249.3823 490.11962 -183.27762 -1054.9889 -379.11225 0 489600 -379.11514 -379.11514 18.676133 25.546637 26.223836 4.2579256 -379.11514 0 489700 -379.11522 -379.11522 0.52598437 -0.15264006 0.87443314 0.85616002 -379.11522 0 489800 -379.11522 -379.11522 -0.53023636 0.097281526 -1.1064777 -0.58151294 -379.11522 0 489900 -379.11522 -379.11522 0.0063612586 -0.025967209 -0.015195085 0.060246069 -379.11522 0 490000 -379.11522 -379.11522 -7.3123607e-05 3.875501e-05 -3.0986717e-05 -0.00022713911 -379.11522 0 490100 -379.11522 -379.11522 -2.3888962e-07 3.9332817e-06 1.7165109e-06 -6.3664615e-06 -379.11522 0 490200 -379.11522 -379.11522 -2.085766e-07 -1.3129218e-07 -2.6231836e-07 -2.3211925e-07 -379.11522 0 490204 -379.11522 -379.11522 3.5606936e-08 1.3982792e-07 -1.2690236e-08 -2.0316876e-08 -379.11522 0 Loop time of 6.14913 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.112250633 -379.115219929 -379.115219929 Force two-norm initial, final = 1.06919 1.34051e-10 Force max component initial, final = 0.931456 1.23397e-10 Final line search alpha, max atom move = 1 1.23397e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1385 | 5.1385 | 5.1385 | 0.0 | 83.57 Neigh | 0.42938 | 0.42938 | 0.42938 | 0.0 | 6.98 Comm | 0.25626 | 0.25626 | 0.25626 | 0.0 | 4.17 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.02 Other | | 0.3231 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 490204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490204 -379.21499 -379.21499 -259.85583 502.89066 -177.78444 -1104.6737 -379.21499 0 490300 -379.21824 -379.21824 -101.60946 -168.82107 -78.618956 -57.388343 -379.21824 0 490400 -379.21834 -379.21834 -6.1210538 -9.6667054 -4.011333 -4.6851231 -379.21834 0 490500 -379.21835 -379.21835 -0.22232607 -3.4093723 2.5951668 0.14722731 -379.21835 0 490600 -379.21835 -379.21835 -0.05160998 -0.17157434 -0.18231776 0.19906216 -379.21835 0 490700 -379.21835 -379.21835 0.035147695 -0.189132 0.019383917 0.27519117 -379.21835 0 490800 -379.21835 -379.21835 -0.0051913973 0.13165907 -0.0074795271 -0.13975374 -379.21835 0 490900 -379.21835 -379.21835 0.28387798 0.27832712 0.03416015 0.53914666 -379.21835 0 491000 -379.21835 -379.21835 0.051697718 0.013635373 0.080089459 0.061368323 -379.21835 0 491100 -379.21835 -379.21835 0.007619206 0.011449226 0.0051745909 0.0062338014 -379.21835 0 491200 -379.21835 -379.21835 0.0068520522 0.0046970807 0.010958492 0.0049005835 -379.21835 0 491260 -379.21835 -379.21835 6.6222959e-07 -1.2510484e-05 9.068917e-05 -7.6191997e-05 -379.21835 0 Loop time of 9.59004 on 1 procs for 1056 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 = -379.214988941 -379.218347255 -379.218347255 Force two-norm initial, final = 1.11448 5.46706e-07 Force max component initial, final = 0.975108 1.51743e-07 Final line search alpha, max atom move = 1 1.51743e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6136 | 7.6136 | 7.6136 | 0.0 | 79.39 Neigh | 0.91293 | 0.91293 | 0.91293 | 0.0 | 9.52 Comm | 0.29844 | 0.29844 | 0.29844 | 0.0 | 3.11 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.02 Other | | 0.7624 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 182 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491260 -379.31752 -379.31752 -162.88822 522.49301 -126.62436 -884.5333 -379.31752 0 491300 -379.31997 -379.31997 -104.6211 -116.36615 -143.19735 -54.299779 -379.31997 0 491400 -379.32021 -379.32021 42.845305 49.799276 40.906927 37.829712 -379.32021 0 491500 -379.32023 -379.32023 1.0143891 -3.5194812 6.9174821 -0.35483364 -379.32023 0 491600 -379.32023 -379.32023 -2.5569306 -0.42405002 -2.8412619 -4.4054798 -379.32023 0 491700 -379.32023 -379.32023 0.17276026 -0.030555556 0.22615498 0.32268135 -379.32023 0 491800 -379.32023 -379.32023 -0.0056859262 0.00025856687 -0.00794748 -0.0093688655 -379.32023 0 491892 -379.32023 -379.32023 0.00039197407 0.0024110673 0.00042884405 -0.0016639892 -379.32023 0 Loop time of 6.07088 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.317523885 -379.320228764 -379.320228764 Force two-norm initial, final = 0.947533 2.72852e-06 Force max component initial, final = 0.780597 2.12685e-06 Final line search alpha, max atom move = 1 2.12685e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5054 | 4.5054 | 4.5054 | 0.0 | 74.21 Neigh | 0.836 | 0.836 | 0.836 | 0.0 | 13.77 Comm | 0.27957 | 0.27957 | 0.27957 | 0.0 | 4.61 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.02 Other | | 0.4482 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 186 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491892 -379.40885 -379.40885 -165.00356 518.29825 -223.06872 -790.2402 -379.40885 0 491900 -379.41029 -379.41029 92.432225 84.280359 49.767736 143.24858 -379.41029 0 492000 -379.41108 -379.41108 12.973518 5.8069787 8.271585 24.84199 -379.41108 0 492100 -379.41109 -379.41109 -2.3497638 -1.2157235 -0.35368431 -5.4798834 -379.41109 0 492200 -379.41109 -379.41109 -0.016041452 -0.0058786931 -0.016924639 -0.025321023 -379.41109 0 492300 -379.41109 -379.41109 -0.00049390684 -0.00036952889 -0.00061820386 -0.00049398777 -379.41109 0 492348 -379.41109 -379.41109 -6.6353907e-07 2.1755243e-06 1.4734437e-06 -5.6395852e-06 -379.41109 0 Loop time of 4.2257 on 1 procs for 456 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 = -379.4088465 -379.411089955 -379.411089955 Force two-norm initial, final = 0.886484 8.24103e-09 Force max component initial, final = 0.697281 4.97689e-09 Final line search alpha, max atom move = 1 4.97689e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.328 | 3.328 | 3.328 | 0.0 | 78.76 Neigh | 0.43039 | 0.43039 | 0.43039 | 0.0 | 10.19 Comm | 0.14582 | 0.14582 | 0.14582 | 0.0 | 3.45 Output | 0.016487 | 0.016487 | 0.016487 | 0.0 | 0.39 Modify | 0.017294 | 0.017294 | 0.017294 | 0.0 | 0.41 Other | | 0.2877 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 90 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 : 492348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492348 -379.47937 -379.47937 -124.83534 444.20708 -209.17449 -609.5386 -379.47937 0 492400 -379.48067 -379.48067 -42.194112 -75.505728 -93.821581 42.744972 -379.48067 0 492500 -379.48075 -379.48075 -1.9559749 -3.3599326 -0.49893885 -2.0090531 -379.48075 0 492600 -379.48076 -379.48076 -1.0283716 -1.8937701 -0.97435857 -0.21698629 -379.48076 0 492700 -379.48076 -379.48076 0.40458153 -0.31074956 1.2434082 0.28108598 -379.48076 0 492800 -379.48077 -379.48077 0.038160689 -0.044071329 0.26883555 -0.11028215 -379.48077 0 492900 -379.48077 -379.48077 0.02816436 0.016473419 0.026876835 0.041142827 -379.48077 0 492963 -379.48077 -379.48077 -0.0018880253 -0.0017575031 0.0011425155 -0.0050490884 -379.48077 0 Loop time of 5.95529 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.47937491 -379.480765199 -379.480765199 Force two-norm initial, final = 0.71316 1.17907e-05 Force max component initial, final = 0.53776 4.45504e-06 Final line search alpha, max atom move = 1 4.45504e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4171 | 4.4171 | 4.4171 | 0.0 | 74.17 Neigh | 0.76552 | 0.76552 | 0.76552 | 0.0 | 12.85 Comm | 0.18132 | 0.18132 | 0.18132 | 0.0 | 3.04 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.02 Other | | 0.5897 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 178 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492963 -379.52039 -379.52039 -117.98224 273.63883 -213.91297 -413.67259 -379.52039 0 493000 -379.5209 -379.5209 -15.538297 -27.779433 -16.954036 -1.8814226 -379.5209 0 493100 -379.52097 -379.52097 -19.764903 -23.957767 -14.898245 -20.438699 -379.52097 0 493200 -379.52097 -379.52097 -0.021315696 -2.1875969 2.376184 -0.25253421 -379.52097 0 493300 -379.52097 -379.52097 -0.002269695 0.01583536 -0.03363956 0.010995114 -379.52097 0 493400 -379.52097 -379.52097 0.0013159631 -0.00014720503 0.0024580346 0.0016370596 -379.52097 0 493417 -379.52097 -379.52097 -4.1613445e-05 1.0594485e-06 -0.00012227019 -3.6295922e-06 -379.52097 0 Loop time of 4.59524 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52038706 -379.520974555 -379.520974555 Force two-norm initial, final = 0.48936 3.39966e-07 Force max component initial, final = 0.364921 1.07864e-07 Final line search alpha, max atom move = 1 1.07864e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2777 | 3.2777 | 3.2777 | 0.0 | 71.33 Neigh | 0.80796 | 0.80796 | 0.80796 | 0.0 | 17.58 Comm | 0.090371 | 0.090371 | 0.090371 | 0.0 | 1.97 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.02 Other | | 0.418 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 172 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493417 -379.52655 -379.52655 -8.5878809 215.06608 -146.18972 -94.640002 -379.52655 0 493500 -379.52664 -379.52664 -9.547487 -3.2286847 -20.361789 -5.0519874 -379.52664 0 493600 -379.52664 -379.52664 0.78257244 1.939491 2.8883465 -2.4801201 -379.52664 0 493700 -379.52664 -379.52664 0.046766518 -0.055795588 -0.065548168 0.26164331 -379.52664 0 493800 -379.52664 -379.52664 -0.018129531 -0.010243753 -0.026555063 -0.017589777 -379.52664 0 493856 -379.52664 -379.52664 -0.0007854072 -0.0022397973 -0.00014589134 2.9467048e-05 -379.52664 0 Loop time of 3.88072 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.526552539 -379.526643955 -379.526643955 Force two-norm initial, final = 0.246684 2.73138e-06 Force max component initial, final = 0.189702 1.97539e-06 Final line search alpha, max atom move = 1 1.97539e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2139 | 3.2139 | 3.2139 | 0.0 | 82.82 Neigh | 0.22361 | 0.22361 | 0.22361 | 0.0 | 5.76 Comm | 0.178 | 0.178 | 0.178 | 0.0 | 4.59 Output | 0.016409 | 0.016409 | 0.016409 | 0.0 | 0.42 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.03 Other | | 0.2478 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 48 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 : 493856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493856 -379.49624 -379.49624 54.831445 -24.37748 -127.67811 316.54992 -379.49624 0 493900 -379.49655 -379.49655 -28.029317 -57.791269 -33.220633 6.923951 -379.49655 0 494000 -379.49658 -379.49658 1.4324294 2.2307242 -2.3967252 4.4632891 -379.49658 0 494100 -379.49658 -379.49658 -3.849318 -3.1711202 -7.618473 -0.75836062 -379.49658 0 494200 -379.49658 -379.49658 0.40055114 0.79012336 0.50156886 -0.09003879 -379.49658 0 494300 -379.49658 -379.49658 -0.28979317 -0.32443425 -0.3170574 -0.22788786 -379.49658 0 494361 -379.49658 -379.49658 0.016556513 0.01763677 0.017954537 0.014078232 -379.49658 0 Loop time of 4.44305 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.496237569 -379.496581471 -379.496581471 Force two-norm initial, final = 0.313669 2.56498e-05 Force max component initial, final = 0.279216 1.58385e-05 Final line search alpha, max atom move = 1 1.58385e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7035 | 3.7035 | 3.7035 | 0.0 | 83.36 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 5.80 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 2.99 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.03 Other | | 0.3474 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 494361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494361 -379.43021 -379.43021 167.65238 -98.973216 -50.888772 652.81913 -379.43021 0 494400 -379.43148 -379.43148 58.616055 74.639761 65.977479 35.230925 -379.43148 0 494500 -379.43154 -379.43154 -0.29217507 0.36892812 0.35246178 -1.5979151 -379.43154 0 494600 -379.43155 -379.43155 1.8959217 1.0283509 -0.37985967 5.0392739 -379.43155 0 494700 -379.43155 -379.43155 -0.43348455 -0.47169881 -0.4559127 -0.37284215 -379.43155 0 494800 -379.43155 -379.43155 1.275981e-05 0.0016798259 -0.0055245288 0.0038829824 -379.43155 0 494900 -379.43155 -379.43155 -0.00015850702 -0.00069960529 0.00043361881 -0.00020953458 -379.43155 0 494909 -379.43155 -379.43155 -4.004147e-05 5.8799712e-05 -0.00021052496 3.1600838e-05 -379.43155 0 Loop time of 5.18341 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.430212483 -379.431546515 -379.431546515 Force two-norm initial, final = 0.610709 1.98396e-07 Force max component initial, final = 0.57585 1.85729e-07 Final line search alpha, max atom move = 1 1.85729e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0672 | 4.0672 | 4.0672 | 0.0 | 78.47 Neigh | 0.50041 | 0.50041 | 0.50041 | 0.0 | 9.65 Comm | 0.19423 | 0.19423 | 0.19423 | 0.0 | 3.75 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.34 Other | | 0.4038 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 130 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 : 494909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494909 -379.33392 -379.33392 226.32456 -294.11632 40.804924 932.28508 -379.33392 0 495000 -379.33686 -379.33686 -10.626465 -37.096847 -30.338205 35.555657 -379.33686 0 495100 -379.33697 -379.33697 2.7495944 3.8262298 3.4451566 0.97739672 -379.33697 0 495200 -379.33698 -379.33698 2.8298465 5.6307953 5.2225073 -2.363763 -379.33698 0 495300 -379.33698 -379.33698 0.10107776 0.79327717 -0.87223295 0.38218906 -379.33698 0 495400 -379.33698 -379.33698 -0.010563708 -0.085416536 0.022716497 0.031008914 -379.33698 0 495436 -379.33698 -379.33698 -0.0010597328 -0.00070314928 -0.001689135 -0.00078691422 -379.33698 0 Loop time of 4.99771 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.333917423 -379.336980349 -379.336980349 Force two-norm initial, final = 0.9008 2.2479e-06 Force max component initial, final = 0.822476 1.49045e-06 Final line search alpha, max atom move = 1 1.49045e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7445 | 3.7445 | 3.7445 | 0.0 | 74.92 Neigh | 0.56031 | 0.56031 | 0.56031 | 0.0 | 11.21 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 2.08 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.02 Other | | 0.5877 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495436 -379.21854 -379.21854 312.99032 -320.97078 76.882157 1183.0596 -379.21854 0 495500 -379.2226 -379.2226 26.91785 42.182802 47.204267 -8.6335188 -379.2226 0 495600 -379.22269 -379.22269 -3.7092299 -0.76377129 -4.874972 -5.4889464 -379.22269 0 495700 -379.22269 -379.22269 0.27420048 0.40645254 -0.0061392903 0.42228819 -379.22269 0 495800 -379.22269 -379.22269 -0.024271305 0.12672215 0.11580213 -0.31533819 -379.22269 0 495900 -379.22269 -379.22269 -0.056009871 -0.052884577 -0.045678083 -0.069466953 -379.22269 0 495930 -379.22269 -379.22269 -0.0064212172 -0.0012892395 -0.015181832 -0.0027925799 -379.22269 0 Loop time of 4.81598 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.218536253 -379.222689266 -379.222689266 Force two-norm initial, final = 1.12912 1.45529e-05 Force max component initial, final = 1.04396 1.33991e-05 Final line search alpha, max atom move = 1 1.33991e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7438 | 3.7438 | 3.7438 | 0.0 | 77.74 Neigh | 0.60937 | 0.60937 | 0.60937 | 0.0 | 12.65 Comm | 0.17257 | 0.17257 | 0.17257 | 0.0 | 3.58 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017362 | 0.017362 | 0.017362 | 0.0 | 0.36 Other | | 0.2727 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495930 -379.09344 -379.09344 357.62849 -400.11448 44.917716 1428.0822 -379.09344 0 496000 -379.09843 -379.09843 96.348127 38.373135 64.722163 185.94908 -379.09843 0 496100 -379.09871 -379.09871 -4.7009437 -11.130294 -36.750993 33.778455 -379.09871 0 496200 -379.09874 -379.09874 -2.950507 -3.3685021 -5.0901179 -0.3929012 -379.09874 0 496300 -379.09875 -379.09875 -0.0026374541 0.19512625 -0.12376512 -0.079273484 -379.09875 0 496400 -379.09875 -379.09875 -0.00086208974 -0.0049875965 0.010535616 -0.0081342884 -379.09875 0 496416 -379.09875 -379.09875 -0.028698041 -0.031616814 -0.079660802 0.025183495 -379.09875 0 Loop time of 4.95506 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 = -379.093440891 -379.098747874 -379.098747874 Force two-norm initial, final = 1.35558 7.94595e-05 Force max component initial, final = 1.26049 7.03281e-05 Final line search alpha, max atom move = 1 7.03281e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2885 | 3.2885 | 3.2885 | 0.0 | 66.37 Neigh | 0.83573 | 0.83573 | 0.83573 | 0.0 | 16.87 Comm | 0.2361 | 0.2361 | 0.2361 | 0.0 | 4.76 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.02 Other | | 0.5934 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 194 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496416 -379.0382 -379.0382 114.78217 -7.2860412 -201.25495 552.88749 -379.0382 0 496500 -379.03914 -379.03914 33.934239 31.648751 50.729779 19.424187 -379.03914 0 496600 -379.03916 -379.03916 -0.0074172684 0.46628548 -0.95188573 0.46334845 -379.03916 0 496700 -379.03916 -379.03916 -0.55524678 -0.042149005 -0.67926711 -0.94432421 -379.03916 0 496800 -379.03916 -379.03916 -0.4901317 -0.70021987 -0.46362972 -0.30654552 -379.03916 0 496805 -379.03916 -379.03916 -0.0043752537 -0.018977429 -0.01807547 0.023927138 -379.03916 0 Loop time of 3.69022 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.038201432 -379.039164366 -379.039164366 Force two-norm initial, final = 0.542599 6.36492e-05 Force max component initial, final = 0.488149 2.11238e-05 Final line search alpha, max atom move = 1 2.11238e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7985 | 2.7985 | 2.7985 | 0.0 | 75.84 Neigh | 0.44315 | 0.44315 | 0.44315 | 0.0 | 12.01 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 4.41 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.02 Other | | 0.2846 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 496805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496805 -378.90089 -378.90089 259.08875 -528.09652 20.188685 1285.1741 -378.90089 0 496900 -378.90589 -378.90589 -25.021793 -5.119038 -11.439052 -58.507288 -378.90589 0 497000 -378.90595 -378.90595 -3.5803007 0.11710554 -9.7946334 -1.0633741 -378.90595 0 497100 -378.90595 -378.90595 -0.24695534 -0.31070664 0.20802543 -0.6381848 -378.90595 0 497200 -378.90595 -378.90595 -0.24398863 -0.16293097 -0.42567564 -0.14335928 -378.90595 0 497300 -378.90595 -378.90595 -0.0015338289 -0.0011381448 -0.0020936922 -0.0013696497 -378.90595 0 497400 -378.90595 -378.90595 -5.0460051e-05 -3.9519601e-05 -2.1686686e-05 -9.0173864e-05 -378.90595 0 497426 -378.90595 -378.90595 -4.5724774e-06 -7.1542561e-06 -2.5846293e-06 -3.9785468e-06 -378.90595 0 Loop time of 5.75926 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 = -378.900889165 -378.905952491 -378.905952491 Force two-norm initial, final = 1.28009 2.59488e-08 Force max component initial, final = 1.13481 6.40239e-09 Final line search alpha, max atom move = 1 6.40239e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5285 | 4.5285 | 4.5285 | 0.0 | 78.63 Neigh | 0.58838 | 0.58838 | 0.58838 | 0.0 | 10.22 Comm | 0.12484 | 0.12484 | 0.12484 | 0.0 | 2.17 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.037914 | 0.037914 | 0.037914 | 0.0 | 0.66 Other | | 0.4793 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 132 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 : 497426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497426 -378.77486 -378.77486 295.71677 -407.91136 44.123605 1250.9381 -378.77486 0 497500 -378.77934 -378.77934 -19.266605 -14.549662 -22.233153 -21.017001 -378.77934 0 497600 -378.7795 -378.7795 6.8299853 11.171226 6.9494992 2.3692303 -378.7795 0 497700 -378.77951 -378.77951 -0.7355743 -2.5022744 -1.4013532 1.6969047 -378.77951 0 497800 -378.77951 -378.77951 -0.38191103 -0.58856224 -0.12580817 -0.4313627 -378.77951 0 497900 -378.77951 -378.77951 0.0003557105 0.00091380887 -0.016498795 0.016652118 -378.77951 0 498000 -378.77951 -378.77951 0.00020197099 0.00034441187 0.00026975849 -8.2574069e-06 -378.77951 0 498034 -378.77951 -378.77951 1.0897257e-05 6.2333222e-05 2.1256807e-05 -5.0898259e-05 -378.77951 0 Loop time of 5.69821 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.774858604 -378.779507614 -378.779507614 Force two-norm initial, final = 1.21453 8.6877e-08 Force max component initial, final = 1.10483 5.50781e-08 Final line search alpha, max atom move = 1 5.50781e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6581 | 4.6581 | 4.6581 | 0.0 | 81.75 Neigh | 0.66862 | 0.66862 | 0.66862 | 0.0 | 11.73 Comm | 0.14082 | 0.14082 | 0.14082 | 0.0 | 2.47 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.02 Other | | 0.2291 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 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 : 498034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498034 -378.66148 -378.66148 226.23619 -486.39635 40.93761 1124.1673 -378.66148 0 498100 -378.66507 -378.66507 -109.77274 -101.25582 -54.166891 -173.89552 -378.66507 0 498200 -378.66522 -378.66522 -3.530899 -6.2205799 -0.097365121 -4.2747519 -378.66522 0 498300 -378.66522 -378.66522 -0.013641223 -3.9436345 4.1936008 -0.29088992 -378.66522 0 498400 -378.66522 -378.66522 0.34638426 0.60219707 0.6610447 -0.224089 -378.66522 0 498500 -378.66522 -378.66522 0.0012117057 0.0002912605 0.00015473691 0.0031891197 -378.66522 0 498600 -378.66522 -378.66522 -8.7684418e-05 -0.00010709663 -6.9987101e-05 -8.5969524e-05 -378.66522 0 498616 -378.66522 -378.66522 -4.1409323e-05 -3.3471252e-05 -2.4623378e-05 -6.6133339e-05 -378.66522 0 Loop time of 5.3371 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.661479703 -378.665222397 -378.665222397 Force two-norm initial, final = 1.12671 7.00926e-08 Force max component initial, final = 0.993131 5.84171e-08 Final line search alpha, max atom move = 1 5.84171e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4293 | 4.4293 | 4.4293 | 0.0 | 82.99 Neigh | 0.40446 | 0.40446 | 0.40446 | 0.0 | 7.58 Comm | 0.18643 | 0.18643 | 0.18643 | 0.0 | 3.49 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.02 Other | | 0.3153 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498616 -378.56507 -378.56507 241.44373 -307.886 53.217121 979.00007 -378.56507 0 498700 -378.56805 -378.56805 -12.972958 -29.635135 -10.582396 1.2986582 -378.56805 0 498800 -378.56812 -378.56812 2.7189981 0.94855523 9.7816935 -2.5732544 -378.56812 0 498900 -378.56814 -378.56814 -1.1870188 0.59079734 -0.76230294 -3.3895509 -378.56814 0 499000 -378.56814 -378.56814 -2.7473369 -2.9413197 2.0197403 -7.3204312 -378.56814 0 499100 -378.56814 -378.56814 -0.32396214 -0.22228033 -0.32881138 -0.42079472 -378.56814 0 499200 -378.56814 -378.56814 -0.14729518 -0.25897811 -0.061404537 -0.12150289 -378.56814 0 499300 -378.56814 -378.56814 -0.18359438 -0.27689311 -0.13355466 -0.14033536 -378.56814 0 499400 -378.56814 -378.56814 -0.0062721413 0.0081282775 -0.010890243 -0.016054459 -378.56814 0 499500 -378.56814 -378.56814 -0.0011188814 0.0031257173 -0.0039552982 -0.0025270632 -378.56814 0 499600 -378.56814 -378.56814 -0.00021285278 -1.5630867e-05 -0.00033477207 -0.00028815542 -378.56814 0 499676 -378.56814 -378.56814 -7.014294e-07 2.7481328e-05 -1.3304778e-05 -1.6280838e-05 -378.56814 0 Loop time of 9.43777 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.565071918 -378.568139642 -378.568139642 Force two-norm initial, final = 0.947106 3.07259e-08 Force max component initial, final = 0.865086 2.42946e-08 Final line search alpha, max atom move = 1 2.42946e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3263 | 7.3263 | 7.3263 | 0.0 | 77.63 Neigh | 0.50582 | 0.50582 | 0.50582 | 0.0 | 5.36 Comm | 0.45929 | 0.45929 | 0.45929 | 0.0 | 4.87 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.03 Other | | 1.143 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499676 -378.48965 -378.48965 106.11902 -348.37831 37.734856 629.0005 -378.48965 0 499700 -378.49098 -378.49098 62.138403 168.48761 -12.690939 30.618542 -378.49098 0 499800 -378.49114 -378.49114 8.3088232 14.923646 9.2068123 0.79601138 -378.49114 0 499900 -378.49114 -378.49114 1.5780962 1.954378 0.55641673 2.2234939 -378.49114 0 500000 -378.49115 -378.49115 0.34420501 0.27612517 0.59593565 0.16055421 -378.49115 0 500100 -378.49115 -378.49115 0.38920939 1.3128111 0.25417711 -0.39936009 -378.49115 0 500200 -378.49115 -378.49115 -0.27624893 -0.17063542 -0.36142439 -0.29668698 -378.49115 0 500300 -378.49115 -378.49115 -0.0011581926 -0.0015951381 -0.0062604889 0.0043810491 -378.49115 0 500304 -378.49115 -378.49115 -0.0074229971 -0.007474194 -0.0057754047 -0.0090193927 -378.49115 0 Loop time of 5.45556 on 1 procs for 628 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.489653028 -378.491145388 -378.491145388 Force two-norm initial, final = 0.667796 1.15969e-05 Force max component initial, final = 0.555988 7.97189e-06 Final line search alpha, max atom move = 1 7.97189e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8148 | 4.8148 | 4.8148 | 0.0 | 88.25 Neigh | 0.23386 | 0.23386 | 0.23386 | 0.0 | 4.29 Comm | 0.071371 | 0.071371 | 0.071371 | 0.0 | 1.31 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.033938 | 0.033938 | 0.033938 | 0.0 | 0.62 Other | | 0.3013 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 500304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500304 -378.43454 -378.43454 112.51902 -214.50736 65.791357 486.27306 -378.43454 0 500400 -378.43534 -378.43534 -1.3583533 -3.5586045 -16.873777 16.357322 -378.43534 0 500500 -378.43535 -378.43535 -0.18795845 -1.8216556 0.70475589 0.55302434 -378.43535 0 500600 -378.43535 -378.43535 0.014129947 -0.058189226 -0.11474994 0.21532901 -378.43535 0 500700 -378.43535 -378.43535 -0.00034246615 0.067107609 -0.052497814 -0.015637194 -378.43535 0 500741 -378.43535 -378.43535 0.00012107949 -0.00016846118 -7.6369144e-05 0.0006080688 -378.43535 0 Loop time of 3.89173 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.434541913 -378.435350982 -378.435350982 Force two-norm initial, final = 0.496735 6.13311e-07 Force max component initial, final = 0.429876 5.37532e-07 Final line search alpha, max atom move = 1 5.37532e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2387 | 3.2387 | 3.2387 | 0.0 | 83.22 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 6.32 Comm | 0.19112 | 0.19112 | 0.19112 | 0.0 | 4.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.03 Other | | 0.2148 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 500741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500741 -378.40239 -378.40239 43.267694 -112.62509 53.402845 189.02533 -378.40239 0 500800 -378.40261 -378.40261 -2.8780855 -2.0707822 -3.9376891 -2.6257852 -378.40261 0 500900 -378.40264 -378.40264 1.4271771 -4.7023156 5.9261461 3.0577007 -378.40264 0 501000 -378.40264 -378.40264 -1.6855987 -3.7688864 -1.7660347 0.47812496 -378.40264 0 501100 -378.40264 -378.40264 -0.16374703 -0.14656521 -0.20862182 -0.13605405 -378.40264 0 501169 -378.40264 -378.40264 -0.00082133625 0.002479662 -0.0045876771 -0.00035599364 -378.40264 0 Loop time of 3.75199 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.402390704 -378.402641168 -378.402641168 Force two-norm initial, final = 0.215946 6.74928e-06 Force max component initial, final = 0.167121 4.05625e-06 Final line search alpha, max atom move = 1 4.05625e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1512 | 3.1512 | 3.1512 | 0.0 | 83.99 Neigh | 0.15611 | 0.15611 | 0.15611 | 0.0 | 4.16 Comm | 0.059674 | 0.059674 | 0.059674 | 0.0 | 1.59 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.017202 | 0.017202 | 0.017202 | 0.0 | 0.46 Other | | 0.3676 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501169 -378.39368 -378.39368 -26.996143 -25.599143 62.019272 -117.40856 -378.39368 0 501200 -378.39371 -378.39371 12.705031 1.8647212 5.7559092 30.494462 -378.39371 0 501300 -378.39371 -378.39371 0.59822541 0.23422203 0.51464005 1.0458141 -378.39371 0 501400 -378.39372 -378.39372 -0.39216037 0.62699401 -2.0015021 0.19802696 -378.39372 0 501500 -378.39372 -378.39372 -0.0049179457 0.42319883 0.29153186 -0.72948453 -378.39372 0 501600 -378.39372 -378.39372 -0.18452882 -0.32433496 -0.33274872 0.10349721 -378.39372 0 501700 -378.39372 -378.39372 -0.13631574 -0.25576397 -0.24853874 0.095355492 -378.39372 0 501800 -378.39372 -378.39372 -0.11972126 -0.19833195 -0.19731251 0.036480697 -378.39372 0 501900 -378.39372 -378.39372 -0.061138537 -0.092218447 -0.075615603 -0.015581562 -378.39372 0 502000 -378.39372 -378.39372 0.020236813 0.0027717013 0.029271528 0.02866721 -378.39372 0 502036 -378.39372 -378.39372 -0.0032292562 0.0058383807 0.012467157 -0.027993306 -378.39372 0 Loop time of 7.25158 on 1 procs for 867 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 = -378.393678415 -378.393715712 -378.393715712 Force two-norm initial, final = 0.121866 2.80265e-05 Force max component initial, final = 0.103812 2.47522e-05 Final line search alpha, max atom move = 1 2.47522e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4046 | 6.4046 | 6.4046 | 0.0 | 88.32 Neigh | 0.12538 | 0.12538 | 0.12538 | 0.0 | 1.73 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 2.02 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.01 Modify | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 0.03 Other | | 0.5725 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 502036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502036 -378.40917 -378.40917 -4.1323527 128.55807 -28.572557 -112.38257 -378.40917 0 502100 -378.40924 -378.40924 1.9700721 2.6304266 -0.27675883 3.5565486 -378.40924 0 502200 -378.40924 -378.40924 -0.12233326 -0.51449735 1.3073294 -1.1598318 -378.40924 0 502300 -378.40924 -378.40924 -0.063679758 -0.13703361 -0.4590364 0.40503073 -378.40924 0 502400 -378.40924 -378.40924 -0.0048138693 0.036729832 -0.033908445 -0.017262994 -378.40924 0 502440 -378.40924 -378.40924 -0.0022379644 -0.0026275158 -0.0028335183 -0.0012528592 -378.40924 0 Loop time of 3.40281 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.409171656 -378.409238752 -378.409238752 Force two-norm initial, final = 0.159948 5.02442e-06 Force max component initial, final = 0.113668 2.50538e-06 Final line search alpha, max atom move = 1 2.50538e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8091 | 2.8091 | 2.8091 | 0.0 | 82.55 Neigh | 0.047777 | 0.047777 | 0.047777 | 0.0 | 1.40 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 3.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.03 Other | | 0.4404 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502440 -378.44962 -378.44962 -125.81555 98.129064 -57.016606 -418.55912 -378.44962 0 502500 -378.45016 -378.45016 -0.57263499 -0.69292004 -15.303985 14.279 -378.45016 0 502600 -378.45019 -378.45019 6.4692576 9.0748003 -3.8212846 14.154257 -378.45019 0 502700 -378.4502 -378.4502 -2.7174165 -6.3102063 -9.3760141 7.5339709 -378.4502 0 502800 -378.4502 -378.4502 -0.001224843 0.027150257 -0.049149461 0.018324675 -378.4502 0 502900 -378.4502 -378.4502 0.0047961495 0.0045235658 0.0033625644 0.0065023182 -378.4502 0 503000 -378.4502 -378.4502 -1.5702189e-05 1.5896267e-05 -4.9827613e-05 -1.3175221e-05 -378.4502 0 503072 -378.4502 -378.4502 8.4060175e-09 2.0778047e-08 4.3066616e-08 -3.8626611e-08 -378.4502 0 Loop time of 5.51412 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.449622936 -378.450195924 -378.450195924 Force two-norm initial, final = 0.401042 1.27981e-10 Force max component initial, final = 0.370076 3.8075e-11 Final line search alpha, max atom move = 1 3.8075e-11 Iterations, force evaluations = 632 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7426 | 4.7426 | 4.7426 | 0.0 | 86.01 Neigh | 0.26221 | 0.26221 | 0.26221 | 0.0 | 4.76 Comm | 0.19775 | 0.19775 | 0.19775 | 0.0 | 3.59 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.02 Other | | 0.3099 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503072 -378.5138 -378.5138 -172.04598 203.39526 -34.961608 -684.57159 -378.5138 0 503100 -378.51494 -378.51494 13.424259 92.467335 14.176958 -66.371515 -378.51494 0 503200 -378.51507 -378.51507 13.080944 25.583205 -2.6505551 16.310182 -378.51507 0 503300 -378.51508 -378.51508 0.39634065 0.38967385 0.3744584 0.42488971 -378.51508 0 503400 -378.51508 -378.51508 -0.0009199419 -0.00048342614 -0.0011556827 -0.0011207168 -378.51508 0 503500 -378.51508 -378.51508 2.7157672e-08 2.918575e-07 -1.8293743e-07 -2.7447062e-08 -378.51508 0 503600 -378.51508 -378.51508 4.7440592e-08 -7.9881266e-10 8.4095001e-08 5.9025587e-08 -378.51508 0 503700 -378.51508 -378.51508 1.8575291e-08 3.8900487e-09 3.8529904e-08 1.3305918e-08 -378.51508 0 503777 -378.51508 -378.51508 3.6113013e-09 1.4317613e-09 5.8181893e-09 3.5839533e-09 -378.51508 0 Loop time of 6.3475 on 1 procs for 705 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 = -378.513795902 -378.515076226 -378.515076226 Force two-norm initial, final = 0.655713 1.1842e-11 Force max component initial, final = 0.605205 5.14301e-12 Final line search alpha, max atom move = 1 5.14301e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0968 | 5.0968 | 5.0968 | 0.0 | 80.30 Neigh | 0.35632 | 0.35632 | 0.35632 | 0.0 | 5.61 Comm | 0.37165 | 0.37165 | 0.37165 | 0.0 | 5.86 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.02 Other | | 0.5209 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 503777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503777 -378.59876 -378.59876 -233.83665 233.70208 -48.021773 -887.19025 -378.59876 0 503800 -378.60064 -378.60064 39.897982 4.989954 -14.671256 129.37525 -378.60064 0 503900 -378.60097 -378.60097 20.612912 6.1110582 10.474855 45.252824 -378.60097 0 504000 -378.60101 -378.60101 4.0666019 -0.27244095 10.028577 2.4436697 -378.60101 0 504100 -378.60101 -378.60101 0.30144294 0.4360205 0.027909754 0.44039857 -378.60101 0 504200 -378.60101 -378.60101 -0.012036597 -0.089506012 0.43472324 -0.38132702 -378.60101 0 504300 -378.60101 -378.60101 0.0068795946 -0.0064914948 -0.031391305 0.058521583 -378.60101 0 504400 -378.60101 -378.60101 -0.012172318 -0.0081307085 -0.0051728556 -0.023213389 -378.60101 0 504500 -378.60101 -378.60101 -0.000109496 -0.00010287606 -0.00012100016 -0.00010461177 -378.60101 0 504571 -378.60101 -378.60101 1.6951996e-07 -1.6228344e-06 2.1668497e-06 -3.5455405e-08 -378.60101 0 Loop time of 8.13573 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.598756481 -378.601010687 -378.601010687 Force two-norm initial, final = 0.844388 2.51626e-09 Force max component initial, final = 0.784203 1.91499e-09 Final line search alpha, max atom move = 1 1.91499e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0604 | 6.0604 | 6.0604 | 0.0 | 74.49 Neigh | 1.4094 | 1.4094 | 1.4094 | 0.0 | 17.32 Comm | 0.30732 | 0.30732 | 0.30732 | 0.0 | 3.78 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.02 Other | | 0.3565 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 336 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504571 -378.70395 -378.70395 -271.52199 292.73542 -49.374767 -1057.9266 -378.70395 0 504600 -378.70685 -378.70685 -3.8490294 4.3649008 8.2715283 -24.183517 -378.70685 0 504700 -378.70719 -378.70719 -6.1645106 5.4795887 -18.765039 -5.208082 -378.70719 0 504800 -378.70721 -378.70721 -4.0491214 -3.6912295 -7.6884261 -0.76770861 -378.70721 0 504900 -378.70721 -378.70721 -0.09158216 -1.5169944 1.0036099 0.23863808 -378.70721 0 505000 -378.70721 -378.70721 0.0016852972 -0.0055872834 0.013313648 -0.0026704734 -378.70721 0 505100 -378.70721 -378.70721 0.0024929806 0.00080094328 0.001876765 0.0048012336 -378.70721 0 505200 -378.70721 -378.70721 3.5532019e-07 4.9705095e-07 -6.1118305e-07 1.1800927e-06 -378.70721 0 Loop time of 5.7404 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.70394791 -378.707206332 -378.707206332 Force two-norm initial, final = 1.01016 3.90084e-09 Force max component initial, final = 0.934913 1.09507e-09 Final line search alpha, max atom move = 1 1.09507e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2922 | 4.2922 | 4.2922 | 0.0 | 74.77 Neigh | 0.5419 | 0.5419 | 0.5419 | 0.0 | 9.44 Comm | 0.34748 | 0.34748 | 0.34748 | 0.0 | 6.05 Output | 0.016518 | 0.016518 | 0.016518 | 0.0 | 0.29 Modify | 0.033906 | 0.033906 | 0.033906 | 0.0 | 0.59 Other | | 0.5084 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 505200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505200 -378.82499 -378.82499 -251.49444 413.79277 -39.877433 -1128.3986 -378.82499 0 505300 -378.82892 -378.82892 -32.531222 -66.236466 -14.134541 -17.222659 -378.82892 0 505400 -378.82899 -378.82899 -0.21536579 -0.32690175 -0.010505894 -0.30868971 -378.82899 0 505500 -378.829 -378.829 0.018364035 0.0056975616 0.0016657205 0.047728824 -378.829 0 505600 -378.829 -378.829 0.0014864674 -0.0025854655 -0.0026413923 0.0096862602 -378.829 0 505692 -378.829 -378.829 1.3738465e-06 3.0988119e-06 -1.0678115e-07 1.1295086e-06 -378.829 0 Loop time of 4.63312 on 1 procs for 492 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 = -378.824989141 -378.828995664 -378.828995664 Force two-norm initial, final = 1.10733 6.62179e-09 Force max component initial, final = 0.996935 2.73658e-09 Final line search alpha, max atom move = 1 2.73658e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5904 | 3.5904 | 3.5904 | 0.0 | 77.49 Neigh | 0.41607 | 0.41607 | 0.41607 | 0.0 | 8.98 Comm | 0.18158 | 0.18158 | 0.18158 | 0.0 | 3.92 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.02 Other | | 0.4438 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 505692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505692 -378.95668 -378.95668 -268.77726 429.51358 -30.341658 -1205.5037 -378.95668 0 505700 -378.95977 -378.95977 106.81595 83.606648 162.16058 74.680631 -378.95977 0 505800 -378.96138 -378.96138 -12.000052 -13.097139 -35.084493 12.181476 -378.96138 0 505900 -378.96147 -378.96147 -5.4519707 -7.4247791 -6.5041745 -2.4269584 -378.96147 0 506000 -378.96149 -378.96149 0.89884838 -0.98563766 0.5050528 3.17713 -378.96149 0 506100 -378.96149 -378.96149 -0.012118202 -0.06356643 -0.1011855 0.12839732 -378.96149 0 506178 -378.96149 -378.96149 0.0014987238 0.020254322 -0.031679533 0.015921382 -378.96149 0 Loop time of 4.94105 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.956676776 -378.961491222 -378.961491222 Force two-norm initial, final = 1.17972 3.62614e-05 Force max component initial, final = 1.0648 2.79768e-05 Final line search alpha, max atom move = 1 2.79768e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4146 | 3.4146 | 3.4146 | 0.0 | 69.11 Neigh | 0.81461 | 0.81461 | 0.81461 | 0.0 | 16.49 Comm | 0.30041 | 0.30041 | 0.30041 | 0.0 | 6.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.02 Other | | 0.4102 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 186 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506178 -379.09316 -379.09316 -202.98073 495.12143 56.326938 -1160.3906 -379.09316 0 506200 -379.09744 -379.09744 43.721586 73.636101 118.39791 -60.869249 -379.09744 0 506300 -379.09814 -379.09814 -40.789033 -40.22048 -26.132149 -56.01447 -379.09814 0 506400 -379.09822 -379.09822 -6.6871295 -1.9363306 -8.8701251 -9.2549327 -379.09822 0 506500 -379.09822 -379.09822 4.8190661 2.980015 8.8319191 2.6452643 -379.09822 0 506600 -379.09823 -379.09823 0.3108403 0.50934308 0.32961591 0.093561918 -379.09823 0 506700 -379.09823 -379.09823 0.21614883 0.11387188 0.34406853 0.19050608 -379.09823 0 506800 -379.09823 -379.09823 0.02278189 -0.0020303174 0.04010763 0.030268358 -379.09823 0 506825 -379.09823 -379.09823 -0.0069802886 -0.004770671 -0.04242366 0.026253465 -379.09823 0 Loop time of 6.42622 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.093156013 -379.098225061 -379.098225061 Force two-norm initial, final = 1.16562 6.2471e-05 Force max component initial, final = 1.02465 3.7455e-05 Final line search alpha, max atom move = 1 3.7455e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.781 | 4.781 | 4.781 | 0.0 | 74.40 Neigh | 0.99399 | 0.99399 | 0.99399 | 0.0 | 15.47 Comm | 0.18546 | 0.18546 | 0.18546 | 0.0 | 2.89 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.02 Other | | 0.464 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 216 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506825 -379.22631 -379.22631 -193.87596 453.73199 77.584733 -1112.9446 -379.22631 0 506900 -379.2308 -379.2308 20.294093 4.8964167 -17.956895 73.942756 -379.2308 0 507000 -379.23098 -379.23098 6.0884708 -0.54695075 -10.722162 29.534525 -379.23098 0 507100 -379.23099 -379.23099 0.9416857 1.9153605 -0.7424211 1.6521177 -379.23099 0 507200 -379.23099 -379.23099 0.13191234 -0.035923963 -0.7943979 1.2260589 -379.23099 0 507300 -379.23099 -379.23099 -0.3292591 -0.25476279 -0.50858224 -0.22443227 -379.23099 0 507400 -379.23099 -379.23099 -0.15370464 -0.072418648 -0.12773557 -0.26095971 -379.23099 0 507500 -379.23099 -379.23099 0.0041437525 0.079044411 -0.0077612218 -0.058851931 -379.23099 0 507600 -379.23099 -379.23099 -0.0047054221 -0.012600419 0.0023375594 -0.0038534066 -379.23099 0 507631 -379.23099 -379.23099 6.2447625e-05 0.0024226129 -0.0026186631 0.0003833931 -379.23099 0 Loop time of 7.43173 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 = -379.226305698 -379.230989024 -379.230989024 Force two-norm initial, final = 1.11293 3.18508e-06 Force max component initial, final = 0.982489 2.31127e-06 Final line search alpha, max atom move = 1 2.31127e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6334 | 5.6334 | 5.6334 | 0.0 | 75.80 Neigh | 0.61891 | 0.61891 | 0.61891 | 0.0 | 8.33 Comm | 0.38503 | 0.38503 | 0.38503 | 0.0 | 5.18 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.24 Other | | 0.776 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507631 -379.34662 -379.34662 -168.00363 374.14188 110.53337 -988.68613 -379.34662 0 507700 -379.35049 -379.35049 6.3877528 -33.961575 5.3405504 47.784283 -379.35049 0 507800 -379.35062 -379.35062 -15.638989 -27.349649 -10.993971 -8.5733471 -379.35062 0 507900 -379.35064 -379.35064 0.84068845 -0.065934839 1.2007977 1.3872025 -379.35064 0 508000 -379.35064 -379.35064 0.086135134 -0.002806683 0.18263266 0.078579429 -379.35064 0 508100 -379.35064 -379.35064 0.0004490101 0.0016100547 0.00035501515 -0.00061803961 -379.35064 0 508200 -379.35064 -379.35064 1.1697399e-05 1.7787065e-05 -1.8264153e-05 3.5569284e-05 -379.35064 0 508300 -379.35064 -379.35064 1.3855234e-06 7.6871846e-08 -1.5853439e-05 1.9933138e-05 -379.35064 0 508351 -379.35064 -379.35064 -8.6924931e-07 5.4276292e-07 -5.4664713e-06 2.3159604e-06 -379.35064 0 Loop time of 6.75984 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.346621564 -379.350643364 -379.350643364 Force two-norm initial, final = 0.983728 5.27988e-09 Force max component initial, final = 0.872587 4.8236e-09 Final line search alpha, max atom move = 1 4.8236e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2064 | 5.2064 | 5.2064 | 0.0 | 77.02 Neigh | 0.71039 | 0.71039 | 0.71039 | 0.0 | 10.51 Comm | 0.32692 | 0.32692 | 0.32692 | 0.0 | 4.84 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.02 Other | | 0.5143 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 160 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 : 508351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508351 -379.44484 -379.44484 -125.8555 258.74474 152.57714 -788.88838 -379.44484 0 508400 -379.44709 -379.44709 -47.935294 -56.478008 -72.031895 -15.295979 -379.44709 0 508500 -379.4472 -379.4472 3.6257547 -7.4248711 8.508763 9.7933722 -379.4472 0 508600 -379.4472 -379.4472 -0.96928025 1.2588101 0.55273895 -4.7193898 -379.4472 0 508700 -379.4472 -379.4472 -0.78554776 -0.0096488354 -2.0430245 -0.30396993 -379.4472 0 508800 -379.4472 -379.4472 -0.00083090321 -0.016087047 0.059965307 -0.04637097 -379.4472 0 508900 -379.4472 -379.4472 0.0014649326 -0.00015614059 0.0029949676 0.0015559706 -379.4472 0 508998 -379.4472 -379.4472 1.057407e-07 -7.1361739e-06 9.3162327e-06 -1.8628366e-06 -379.4472 0 Loop time of 5.9249 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.44484108 -379.447201306 -379.447201306 Force two-norm initial, final = 0.783017 1.2597e-08 Force max component initial, final = 0.696081 8.21915e-09 Final line search alpha, max atom move = 1 8.21915e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.776 | 4.776 | 4.776 | 0.0 | 80.61 Neigh | 0.46229 | 0.46229 | 0.46229 | 0.0 | 7.80 Comm | 0.2714 | 0.2714 | 0.2714 | 0.0 | 4.58 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.02 Other | | 0.4135 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508998 -379.51061 -379.51061 -114.33719 93.10221 134.13838 -570.25217 -379.51061 0 509000 -379.51069 -379.51069 -27.93247 -155.29359 -180.27145 251.76763 -379.51069 0 509100 -379.51177 -379.51177 -2.6187086 -16.120788 -18.665392 26.930054 -379.51177 0 509200 -379.51181 -379.51181 -1.2013805 0.27039853 -2.2430494 -1.6314906 -379.51181 0 509300 -379.51181 -379.51181 0.33559299 0.26022661 0.61216597 0.13438638 -379.51181 0 509400 -379.51181 -379.51181 -0.0042348938 0.00036403986 -0.011311407 -0.0017573145 -379.51181 0 509500 -379.51181 -379.51181 -0.00023982437 -0.00033061887 -0.00017992776 -0.00020892648 -379.51181 0 509600 -379.51181 -379.51181 -1.2263899e-06 -5.8268999e-07 -1.3739264e-06 -1.7225533e-06 -379.51181 0 509700 -379.51181 -379.51181 5.8817783e-10 9.5765294e-10 8.1611192e-10 -9.2313635e-12 -379.51181 0 509759 -379.51181 -379.51181 -2.3130679e-09 -1.7996113e-08 -1.7621295e-09 1.2819039e-08 -379.51181 0 Loop time of 7.12504 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.510608067 -379.511806007 -379.511806007 Force two-norm initial, final = 0.550087 2.02169e-11 Force max component initial, final = 0.503109 1.58745e-11 Final line search alpha, max atom move = 1 1.58745e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4145 | 5.4145 | 5.4145 | 0.0 | 75.99 Neigh | 0.78813 | 0.78813 | 0.78813 | 0.0 | 11.06 Comm | 0.3341 | 0.3341 | 0.3341 | 0.0 | 4.69 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.017939 | 0.017939 | 0.017939 | 0.0 | 0.25 Other | | 0.57 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 166 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509759 -379.5411 -379.5411 -5.2108098 44.593749 184.59968 -244.82586 -379.5411 0 509800 -379.54134 -379.54134 -1.6997341 3.5068292 7.5904248 -16.196456 -379.54134 0 509900 -379.54136 -379.54136 -0.063175313 0.70317861 -1.0374454 0.14474089 -379.54136 0 510000 -379.54136 -379.54136 -0.057900319 -0.26638469 0.34705027 -0.25436653 -379.54136 0 510100 -379.54136 -379.54136 -0.022596579 -0.48499942 0.17266342 0.24454627 -379.54136 0 510200 -379.54136 -379.54136 0.0011285179 -0.0062609233 -0.0041252077 0.013771685 -379.54136 0 510300 -379.54136 -379.54136 -0.00029064609 -0.00031632684 -0.00026555904 -0.00029005239 -379.54136 0 510400 -379.54136 -379.54136 4.3006109e-07 6.5408265e-08 8.9459545e-06 -7.7211794e-06 -379.54136 0 510422 -379.54136 -379.54136 -3.9541412e-06 -1.5111281e-06 -4.5280792e-06 -5.8232162e-06 -379.54136 0 Loop time of 5.73384 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.541104027 -379.541358991 -379.541358991 Force two-norm initial, final = 0.284243 6.65369e-09 Force max component initial, final = 0.215979 5.13755e-09 Final line search alpha, max atom move = 1 5.13755e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9147 | 4.9147 | 4.9147 | 0.0 | 85.71 Neigh | 0.19869 | 0.19869 | 0.19869 | 0.0 | 3.47 Comm | 0.20616 | 0.20616 | 0.20616 | 0.0 | 3.60 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.03 Other | | 0.4125 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 510422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510422 -379.53539 -379.53539 -37.784982 -320.89039 160.35731 47.178134 -379.53539 0 510500 -379.53546 -379.53546 -2.3563927 -3.9056715 -4.4722914 1.3087849 -379.53546 0 510600 -379.53546 -379.53546 -0.53996838 -1.4224007 -1.2787522 1.0812478 -379.53546 0 510700 -379.53546 -379.53546 0.79101133 0.49199407 0.57474851 1.3062914 -379.53546 0 510800 -379.53546 -379.53546 -0.40039725 -1.1852444 0.7458149 -0.76176229 -379.53546 0 510900 -379.53546 -379.53546 -0.00041472334 -0.00047465578 -0.00045561122 -0.00031390303 -379.53546 0 510911 -379.53546 -379.53546 -0.0010052893 -0.0015187743 -0.0017509445 0.00025385087 -379.53546 0 Loop time of 4.11275 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535392896 -379.535458893 -379.535458893 Force two-norm initial, final = 0.320493 2.28829e-06 Force max component initial, final = 0.283079 1.54441e-06 Final line search alpha, max atom move = 1 1.54441e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5621 | 3.5621 | 3.5621 | 0.0 | 86.61 Neigh | 0.05912 | 0.05912 | 0.05912 | 0.0 | 1.44 Comm | 0.15791 | 0.15791 | 0.15791 | 0.0 | 3.84 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.03 Other | | 0.3323 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 510911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510911 -379.4959 -379.4959 141.70225 -380.53341 258.22914 547.41101 -379.4959 0 511000 -379.49665 -379.49665 14.747134 16.609775 23.231879 4.3997466 -379.49665 0 511100 -379.49669 -379.49669 -10.256102 -13.258269 -8.7571768 -8.7528597 -379.49669 0 511200 -379.4967 -379.4967 0.0028984656 1.7486401 5.1082743 -6.848219 -379.4967 0 511300 -379.4967 -379.4967 0.023558931 -0.16499469 0.2269373 0.0087341896 -379.4967 0 511400 -379.4967 -379.4967 0.00010965449 3.4826301e-05 5.80634e-05 0.00023607376 -379.4967 0 511500 -379.4967 -379.4967 1.0101095e-05 1.4902757e-05 7.047133e-06 8.3533949e-06 -379.4967 0 511600 -379.4967 -379.4967 1.3873488e-06 1.7120742e-06 1.5561281e-06 8.9384404e-07 -379.4967 0 511700 -379.4967 -379.4967 -7.8406048e-09 -1.8850413e-08 -9.379748e-09 4.7083462e-09 -379.4967 0 511774 -379.4967 -379.4967 -2.8709009e-10 -9.3129222e-10 1.4124336e-09 -1.3424116e-09 -379.4967 0 Loop time of 8.22641 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.495898061 -379.496698226 -379.496698226 Force two-norm initial, final = 0.64104 4.77207e-12 Force max component initial, final = 0.482894 1.27691e-12 Final line search alpha, max atom move = 1 1.27691e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1963 | 6.1963 | 6.1963 | 0.0 | 75.32 Neigh | 1.1164 | 1.1164 | 1.1164 | 0.0 | 13.57 Comm | 0.36478 | 0.36478 | 0.36478 | 0.0 | 4.43 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 0.02 Other | | 0.5466 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 221 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511774 -379.42996 -379.42996 144.28155 -441.98212 227.6217 647.20507 -379.42996 0 511800 -379.43116 -379.43116 22.062332 -24.227627 73.760205 16.654418 -379.43116 0 511900 -379.43152 -379.43152 8.6103804 0.35797707 20.006371 5.4667933 -379.43152 0 512000 -379.43154 -379.43154 6.1340709 7.2868505 6.0076967 5.1076655 -379.43154 0 512100 -379.43154 -379.43154 2.152037 -1.9123691 0.49107568 7.8774044 -379.43154 0 512200 -379.43154 -379.43154 0.083231635 -0.53730759 0.19281747 0.59418502 -379.43154 0 512236 -379.43154 -379.43154 0.011686621 -0.00090985915 0.0154688 0.020500922 -379.43154 0 Loop time of 4.40546 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 = -379.429956605 -379.431538695 -379.431538695 Force two-norm initial, final = 0.741515 2.93567e-05 Force max component initial, final = 0.57099 1.80844e-05 Final line search alpha, max atom move = 1 1.80844e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3856 | 3.3856 | 3.3856 | 0.0 | 76.85 Neigh | 0.58136 | 0.58136 | 0.58136 | 0.0 | 13.20 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 3.37 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.02 Other | | 0.2889 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 512236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512236 -379.34784 -379.34784 127.42751 -470.6752 232.63647 620.32124 -379.34784 0 512300 -379.34972 -379.34972 6.3525146 19.042492 -6.1254721 6.1405242 -379.34972 0 512400 -379.34981 -379.34981 -0.15714711 -0.58929675 -0.40813537 0.52599081 -379.34981 0 512500 -379.34981 -379.34981 2.6597386 3.0820206 3.7553292 1.1418662 -379.34981 0 512600 -379.34981 -379.34981 0.053661109 -0.38742826 0.14356338 0.40484821 -379.34981 0 512700 -379.34981 -379.34981 0.0031231765 0.002207004 0.021735552 -0.014573027 -379.34981 0 512734 -379.34981 -379.34981 9.5949825e-06 0.00061926668 -0.00048005307 -0.00011042866 -379.34981 0 Loop time of 4.57103 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 = -379.347840877 -379.34981245 -379.34981245 Force two-norm initial, final = 0.749877 7.72889e-07 Force max component initial, final = 0.547364 5.46662e-07 Final line search alpha, max atom move = 1 5.46662e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4985 | 3.4985 | 3.4985 | 0.0 | 76.54 Neigh | 0.39775 | 0.39775 | 0.39775 | 0.0 | 8.70 Comm | 0.23365 | 0.23365 | 0.23365 | 0.0 | 5.11 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.02 Other | | 0.4398 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 512734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512734 -379.25756 -379.25756 120.28681 -565.33221 271.0726 655.12005 -379.25756 0 512800 -379.2596 -379.2596 51.538067 88.563334 81.298431 -15.247564 -379.2596 0 512900 -379.25967 -379.25967 -3.8573602 -4.3153736 -16.899121 9.6424143 -379.25967 0 513000 -379.25968 -379.25968 -5.3047956 -1.7416593 -3.7901044 -10.382623 -379.25968 0 513100 -379.25968 -379.25968 0.037131088 0.036630271 -0.084245213 0.15900821 -379.25968 0 513200 -379.25968 -379.25968 0.063037512 0.058798328 0.067829461 0.062484747 -379.25968 0 513300 -379.25968 -379.25968 0.00027627024 0.00024364983 0.0002214872 0.00036367369 -379.25968 0 513400 -379.25968 -379.25968 1.723616e-06 1.0515391e-05 2.0380463e-05 -2.5725006e-05 -379.25968 0 513448 -379.25968 -379.25968 -8.7405318e-08 7.9265723e-06 -9.9545587e-06 1.7657705e-06 -379.25968 0 Loop time of 6.8867 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.257560493 -379.259677168 -379.259677168 Force two-norm initial, final = 0.835582 1.29898e-08 Force max component initial, final = 0.578163 8.78458e-09 Final line search alpha, max atom move = 1 8.78458e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3256 | 5.3256 | 5.3256 | 0.0 | 77.33 Neigh | 0.85247 | 0.85247 | 0.85247 | 0.0 | 12.38 Comm | 0.22069 | 0.22069 | 0.22069 | 0.0 | 3.20 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.32 Other | | 0.4657 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 202 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513448 -379.16579 -379.16579 173.35322 -582.29305 247.75267 854.60003 -379.16579 0 513500 -379.16801 -379.16801 59.519477 8.1691791 153.32409 17.06516 -379.16801 0 513600 -379.16818 -379.16818 3.2816116 11.292602 4.1344666 -5.5822334 -379.16818 0 513700 -379.16821 -379.16821 -0.024244482 0.017234858 -0.1137229 0.0237546 -379.16821 0 513800 -379.16821 -379.16821 0.11316884 -0.51922705 0.51801222 0.34072134 -379.16821 0 513900 -379.16821 -379.16821 0.0076961253 -0.1167854 0.024976865 0.11489691 -379.16821 0 513940 -379.16821 -379.16821 -0.004574155 -0.029455436 0.010268529 0.0054644424 -379.16821 0 Loop time of 4.70129 on 1 procs for 492 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 = -379.165786906 -379.168214767 -379.168214767 Force two-norm initial, final = 0.970351 2.98816e-05 Force max component initial, final = 0.754289 2.60093e-05 Final line search alpha, max atom move = 1 2.60093e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5352 | 3.5352 | 3.5352 | 0.0 | 75.20 Neigh | 0.53999 | 0.53999 | 0.53999 | 0.0 | 11.49 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 3.19 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.02 Other | | 0.4747 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 132 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 : 513940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513940 -379.08032 -379.08032 117.45808 -540.18654 221.43333 671.12746 -379.08032 0 514000 -379.08246 -379.08246 -48.081662 -142.72074 8.9407351 -10.46498 -379.08246 0 514100 -379.08276 -379.08276 -20.942945 -65.455829 -13.695327 16.322321 -379.08276 0 514200 -379.08278 -379.08278 1.7469963 1.7519223 2.1379872 1.3510792 -379.08278 0 514300 -379.08278 -379.08278 0.085762529 0.02666543 0.15062209 0.080000066 -379.08278 0 514400 -379.08278 -379.08278 -0.0055152592 -0.048764843 0.057368444 -0.025149378 -379.08278 0 514500 -379.08278 -379.08278 -0.0065562188 -0.0065104518 -0.0080546362 -0.0051035683 -379.08278 0 514600 -379.08278 -379.08278 -0.0023535096 -0.0043083555 -0.002595491 -0.00015668233 -379.08278 0 514645 -379.08278 -379.08278 1.6871339e-06 -0.00051776614 -0.00055121637 0.0010740439 -379.08278 0 Loop time of 6.43311 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.080323101 -379.082776465 -379.082776465 Force two-norm initial, final = 0.816178 1.18927e-06 Force max component initial, final = 0.59244 9.47986e-07 Final line search alpha, max atom move = 1 9.47986e-07 Iterations, force evaluations = 705 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9653 | 4.9653 | 4.9653 | 0.0 | 77.18 Neigh | 0.48303 | 0.48303 | 0.48303 | 0.0 | 7.51 Comm | 0.41328 | 0.41328 | 0.41328 | 0.0 | 6.42 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.02 Other | | 0.5697 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 122 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 : 514645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514645 -379.00819 -379.00819 117.795 -325.64117 176.34724 502.67892 -379.00819 0 514700 -379.00943 -379.00943 -14.472815 0.16733635 -25.054324 -18.531456 -379.00943 0 514800 -379.00946 -379.00946 -8.4167629 -13.582639 -9.917267 -1.750383 -379.00946 0 514900 -379.00947 -379.00947 0.08596334 0.28723098 0.77777989 -0.80712085 -379.00947 0 515000 -379.00947 -379.00947 0.59991585 0.72440424 0.90325055 0.17209277 -379.00947 0 515100 -379.00947 -379.00947 0.042106791 -0.056580744 0.083233162 0.099667954 -379.00947 0 515200 -379.00947 -379.00947 0.025377347 0.0096896215 0.048715523 0.017726898 -379.00947 0 515300 -379.00947 -379.00947 0.0025991064 0.0043686683 0.0085509056 -0.0051222547 -379.00947 0 515400 -379.00947 -379.00947 2.6495473e-05 -0.00067815654 0.0005054525 0.00025219046 -379.00947 0 515500 -379.00947 -379.00947 3.9585373e-09 -2.7148704e-08 5.204814e-08 -1.3023825e-08 -379.00947 0 515567 -379.00947 -379.00947 9.0433567e-09 -2.1897109e-08 5.7452095e-09 4.328197e-08 -379.00947 0 Loop time of 7.95628 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 = -379.00819368 -379.009467734 -379.009467734 Force two-norm initial, final = 0.583727 4.34825e-11 Force max component initial, final = 0.443854 3.82153e-11 Final line search alpha, max atom move = 1 3.82153e-11 Iterations, force evaluations = 922 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8451 | 6.8451 | 6.8451 | 0.0 | 86.03 Neigh | 0.37918 | 0.37918 | 0.37918 | 0.0 | 4.77 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 1.92 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.23 Other | | 0.5608 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 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 : 515567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515567 -378.95156 -378.95156 86.947471 -369.62956 107.32609 523.14588 -378.95156 0 515600 -378.95235 -378.95235 9.7381032 -4.3956569 11.27408 22.335886 -378.95235 0 515700 -378.95244 -378.95244 0.33911989 -2.0768387 2.4460395 0.6481589 -378.95244 0 515800 -378.95244 -378.95244 0.85785824 0.062132184 2.5461295 -0.034686974 -378.95244 0 515900 -378.95244 -378.95244 -0.64317107 -1.3648321 0.78416441 -1.3488456 -378.95244 0 516000 -378.95244 -378.95244 -0.68733513 -0.70350168 -0.7061526 -0.6523511 -378.95244 0 516100 -378.95244 -378.95244 -0.020825214 -0.036726984 -0.016184556 -0.0095641024 -378.95244 0 516200 -378.95244 -378.95244 -0.00037705694 -0.0010805258 -0.0012117331 0.001161088 -378.95244 0 516300 -378.95244 -378.95244 -8.0339123e-07 -8.496838e-07 -1.1178961e-06 -4.4259374e-07 -378.95244 0 516400 -378.95244 -378.95244 -5.5437949e-08 -1.3472109e-09 -2.3060055e-08 -1.4190658e-07 -378.95244 0 516479 -378.95244 -378.95244 2.3933645e-09 6.1559213e-09 7.3639352e-09 -6.339763e-09 -378.95244 0 Loop time of 7.80871 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.951557642 -378.952438901 -378.952438901 Force two-norm initial, final = 0.59248 1.07252e-11 Force max component initial, final = 0.461976 6.50298e-12 Final line search alpha, max atom move = 1 6.50298e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9613 | 6.9613 | 6.9613 | 0.0 | 89.15 Neigh | 0.27283 | 0.27283 | 0.27283 | 0.0 | 3.49 Comm | 0.20027 | 0.20027 | 0.20027 | 0.0 | 2.56 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.02 Other | | 0.372 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 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 : 516479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516479 -378.91368 -378.91368 51.533037 -250.74277 58.688372 346.65351 -378.91368 0 516500 -378.91399 -378.91399 -16.072422 4.3863858 -18.842013 -33.76164 -378.91399 0 516600 -378.91407 -378.91407 1.1448938 1.2722118 1.2221634 0.94030626 -378.91407 0 516700 -378.91407 -378.91407 -1.4374518 -2.5809794 -0.73590346 -0.99547271 -378.91407 0 516800 -378.91407 -378.91407 -0.05605287 -0.38209171 -0.21816731 0.43210041 -378.91407 0 516900 -378.91407 -378.91407 0.069535965 0.13802752 0.043568042 0.027012333 -378.91407 0 517000 -378.91407 -378.91407 0.0011579236 0.0049553085 -0.0069414705 0.0054599328 -378.91407 0 517085 -378.91407 -378.91407 -0.0017140863 -0.0088829358 -0.0028419537 0.0065826308 -378.91407 0 Loop time of 5.33068 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.913684589 -378.914068113 -378.914068113 Force two-norm initial, final = 0.393643 1.09791e-05 Force max component initial, final = 0.306145 7.84613e-06 Final line search alpha, max atom move = 1 7.84613e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3122 | 4.3122 | 4.3122 | 0.0 | 80.89 Neigh | 0.33567 | 0.33567 | 0.33567 | 0.0 | 6.30 Comm | 0.23315 | 0.23315 | 0.23315 | 0.0 | 4.37 Output | 0.016474 | 0.016474 | 0.016474 | 0.0 | 0.31 Modify | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.33 Other | | 0.4155 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 517085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517085 -378.89551 -378.89551 38.01943 -89.143 40.757782 162.44351 -378.89551 0 517100 -378.89558 -378.89558 9.4899536 -7.0151398 32.038701 3.4462995 -378.89558 0 517200 -378.8956 -378.8956 0.94240025 -0.44661859 -0.0089970777 3.2828164 -378.8956 0 517300 -378.8956 -378.8956 -1.43633 -1.4518874 -0.85154949 -2.005553 -378.8956 0 517400 -378.8956 -378.8956 -0.0046086967 -0.0017603007 -0.019796736 0.0077309468 -378.8956 0 517430 -378.8956 -378.8956 -0.001780736 -0.0026671172 -0.0013700867 -0.001305004 -378.8956 0 Loop time of 3.03289 on 1 procs for 345 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 = -378.895512357 -378.895600959 -378.895600959 Force two-norm initial, final = 0.1739 4.71436e-06 Force max component initial, final = 0.143468 2.35574e-06 Final line search alpha, max atom move = 1 2.35574e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5579 | 2.5579 | 2.5579 | 0.0 | 84.34 Neigh | 0.16261 | 0.16261 | 0.16261 | 0.0 | 5.36 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 3.53 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.03 Other | | 0.2042 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517430 -378.89828 -378.89828 -49.53492 -44.31708 -6.5687699 -97.718911 -378.89828 0 517500 -378.89832 -378.89832 2.7605495 -0.68010725 3.0726239 5.8891317 -378.89832 0 517600 -378.89832 -378.89832 1.0569464 1.9807753 -0.10433754 1.2944015 -378.89832 0 517700 -378.89832 -378.89832 0.12282894 -0.11109255 -0.0079585124 0.48753789 -378.89832 0 517800 -378.89832 -378.89832 -0.022080545 -0.0045259142 0.034979515 -0.096695235 -378.89832 0 517900 -378.89832 -378.89832 -0.0081053891 0.0089997391 0.016240378 -0.049556284 -378.89832 0 518000 -378.89832 -378.89832 0.0037518031 0.0001902757 0.015655523 -0.004590389 -378.89832 0 518100 -378.89832 -378.89832 5.5988929e-05 0.0001364412 -4.5805572e-05 7.7331156e-05 -378.89832 0 518192 -378.89832 -378.89832 1.4253358e-05 1.6376427e-05 1.2081716e-05 1.430193e-05 -378.89832 0 Loop time of 6.43606 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 = -378.898277715 -378.898323205 -378.898323205 Force two-norm initial, final = 0.098703 2.22417e-08 Force max component initial, final = 0.0863073 1.44637e-08 Final line search alpha, max atom move = 1 1.44637e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4917 | 5.4917 | 5.4917 | 0.0 | 85.33 Neigh | 0.12509 | 0.12509 | 0.12509 | 0.0 | 1.94 Comm | 0.22308 | 0.22308 | 0.22308 | 0.0 | 3.47 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.03 Other | | 0.5942 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518192 -378.92222 -378.92222 -113.82228 89.028671 -82.453845 -348.04167 -378.92222 0 518200 -378.92239 -378.92239 57.684357 12.405415 94.533881 66.113776 -378.92239 0 518300 -378.92251 -378.92251 -3.9609671 -3.684791 -9.9885435 1.7904332 -378.92251 0 518400 -378.92251 -378.92251 -0.51586927 -0.28877087 -0.92578324 -0.3330537 -378.92251 0 518500 -378.92251 -378.92251 -0.47431429 -0.010489666 -0.62236482 -0.7900884 -378.92251 0 518600 -378.92251 -378.92251 0.095860522 0.03385571 0.038959844 0.21476601 -378.92251 0 518700 -378.92251 -378.92251 0.013703903 0.015330782 0.028915445 -0.0031345167 -378.92251 0 518800 -378.92251 -378.92251 0.027289132 0.043550697 0.026715398 0.0116013 -378.92251 0 518808 -378.92251 -378.92251 -0.0031673809 0.011072566 -0.0012375183 -0.01933719 -378.92251 0 Loop time of 5.48141 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.922221466 -378.922512912 -378.922512912 Force two-norm initial, final = 0.334322 2.48304e-05 Force max component initial, final = 0.307385 1.70785e-05 Final line search alpha, max atom move = 1 1.70785e-05 Iterations, force evaluations = 616 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4591 | 4.4591 | 4.4591 | 0.0 | 81.35 Neigh | 0.22418 | 0.22418 | 0.22418 | 0.0 | 4.09 Comm | 0.1779 | 0.1779 | 0.1779 | 0.0 | 3.25 Output | 0.016621 | 0.016621 | 0.016621 | 0.0 | 0.30 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.03 Other | | 0.602 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 518808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518808 -378.96734 -378.96734 -59.843505 312.52745 -73.621589 -418.43638 -378.96734 0 518900 -378.96796 -378.96796 -3.5027591 -13.063263 -4.1986334 6.7536187 -378.96796 0 519000 -378.96797 -378.96797 0.97590744 1.3258949 -1.1577207 2.7595481 -378.96797 0 519100 -378.96797 -378.96797 0.45931744 0.49670567 -0.10708788 0.98833454 -378.96797 0 519173 -378.96797 -378.96797 0.026488388 0.026753944 0.025612515 0.027098704 -378.96797 0 Loop time of 3.38075 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.967342434 -378.967972557 -378.967972557 Force two-norm initial, final = 0.480929 5.35695e-05 Force max component initial, final = 0.369521 2.39322e-05 Final line search alpha, max atom move = 1 2.39322e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6637 | 2.6637 | 2.6637 | 0.0 | 78.79 Neigh | 0.27025 | 0.27025 | 0.27025 | 0.0 | 7.99 Comm | 0.10688 | 0.10688 | 0.10688 | 0.0 | 3.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.03 Other | | 0.3389 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 519173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519173 -379.03052 -379.03052 -140.7731 322.97876 -149.98514 -595.31292 -379.03052 0 519200 -379.03155 -379.03155 -35.045208 32.676685 -132.06024 -5.7520726 -379.03155 0 519300 -379.03169 -379.03169 35.371081 85.038288 27.349749 -6.2747925 -379.03169 0 519400 -379.03169 -379.03169 0.70676532 1.4580582 0.87414945 -0.21191167 -379.03169 0 519500 -379.03169 -379.03169 -0.48854994 0.053945259 -1.1574172 -0.36217785 -379.03169 0 519600 -379.03169 -379.03169 0.10537196 0.093428519 0.10479264 0.11789471 -379.03169 0 519700 -379.03169 -379.03169 1.0034689e-05 -1.8314081e-05 4.9064715e-05 -6.4656679e-07 -379.03169 0 519795 -379.03169 -379.03169 -1.7585689e-07 -3.3288247e-07 -1.6477189e-07 -2.9916313e-08 -379.03169 0 Loop time of 5.61998 on 1 procs for 622 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.030520042 -379.031692938 -379.031692938 Force two-norm initial, final = 0.63556 8.60912e-10 Force max component initial, final = 0.525669 2.93859e-10 Final line search alpha, max atom move = 1 2.93859e-10 Iterations, force evaluations = 622 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3557 | 4.3557 | 4.3557 | 0.0 | 77.50 Neigh | 0.44359 | 0.44359 | 0.44359 | 0.0 | 7.89 Comm | 0.19183 | 0.19183 | 0.19183 | 0.0 | 3.41 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.03 Other | | 0.6272 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 90 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 : 519795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519795 -379.10941 -379.10941 -241.29845 383.61176 -187.64563 -919.86146 -379.10941 0 519800 -379.10975 -379.10975 805.54517 1403.9668 770.34358 242.32518 -379.10975 0 519900 -379.11154 -379.11154 -2.7563348 -90.978443 57.924187 24.785252 -379.11154 0 520000 -379.11159 -379.11159 -6.0712865 -6.7718257 -3.4306564 -8.0113774 -379.11159 0 520100 -379.1116 -379.1116 -0.19680835 0.11520673 -0.1346656 -0.57096618 -379.1116 0 520200 -379.1116 -379.1116 0.7153346 1.9413291 -2.1198214 2.3244961 -379.1116 0 520300 -379.1116 -379.1116 0.048706163 0.027881518 0.1004444 0.017792575 -379.1116 0 520400 -379.1116 -379.1116 -0.019156225 -0.0026849891 0.01746091 -0.072244596 -379.1116 0 520500 -379.1116 -379.1116 -4.9038494e-06 -2.9698389e-06 -1.9475648e-05 7.7339388e-06 -379.1116 0 520600 -379.1116 -379.1116 4.8727662e-06 -5.3915362e-07 -1.7483884e-06 1.6905841e-05 -379.1116 0 520700 -379.1116 -379.1116 -2.6034922e-08 -1.1505382e-08 -3.0254693e-08 -3.6344691e-08 -379.1116 0 520777 -379.1116 -379.1116 -1.1019199e-09 -6.3340459e-10 -1.6898912e-09 -9.8246405e-10 -379.1116 0 Loop time of 8.76883 on 1 procs for 982 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.109405481 -379.111597244 -379.111597244 Force two-norm initial, final = 0.92039 3.53741e-12 Force max component initial, final = 0.812147 1.49183e-12 Final line search alpha, max atom move = 1 1.49183e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1316 | 7.1316 | 7.1316 | 0.0 | 81.33 Neigh | 0.57975 | 0.57975 | 0.57975 | 0.0 | 6.61 Comm | 0.25866 | 0.25866 | 0.25866 | 0.0 | 2.95 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.01 Modify | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 0.03 Other | | 0.7961 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 131 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520777 -379.20043 -379.20043 -238.93464 511.58784 -223.48611 -1004.9056 -379.20043 0 520800 -379.20271 -379.20271 -41.657158 1.6699716 -166.49554 39.854092 -379.20271 0 520900 -379.20323 -379.20323 37.473823 48.937502 48.650973 14.832995 -379.20323 0 521000 -379.20327 -379.20327 14.505042 18.721036 18.636023 6.158068 -379.20327 0 521100 -379.20328 -379.20328 0.065229947 0.19354829 2.2756651 -2.2735235 -379.20328 0 521200 -379.20328 -379.20328 0.49999606 0.39962654 0.53571308 0.56464856 -379.20328 0 521300 -379.20328 -379.20328 -0.0021548057 0.0029785008 0.02717447 -0.036617388 -379.20328 0 521400 -379.20328 -379.20328 -0.0021879339 -0.0075283881 0.0070102176 -0.0060456311 -379.20328 0 521461 -379.20328 -379.20328 -5.7380939e-05 -4.4391155e-05 3.4715826e-06 -0.00013122324 -379.20328 0 Loop time of 7.49881 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.200434636 -379.203284998 -379.203284998 Force two-norm initial, final = 1.04188 3.3116e-07 Force max component initial, final = 0.887047 1.15847e-07 Final line search alpha, max atom move = 1 1.15847e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9951 | 4.9951 | 4.9951 | 0.0 | 66.61 Neigh | 1.622 | 1.622 | 1.622 | 0.0 | 21.63 Comm | 0.36258 | 0.36258 | 0.36258 | 0.0 | 4.84 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.24 Other | | 0.501 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 375 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521461 -379.29682 -379.29682 -128.45253 627.76291 -223.84435 -789.27615 -379.29682 0 521500 -379.29896 -379.29896 -2.4252867 14.565706 8.3653497 -30.206916 -379.29896 0 521600 -379.29912 -379.29912 12.12718 13.795095 12.144615 10.44183 -379.29912 0 521700 -379.29914 -379.29914 -0.2926007 -2.9178478 -0.77118285 2.8112286 -379.29914 0 521800 -379.29914 -379.29914 -0.12195099 1.6522193 -2.0666017 0.04852944 -379.29914 0 521900 -379.29914 -379.29914 -0.18862167 -0.22228591 -0.20393757 -0.13964152 -379.29914 0 522000 -379.29914 -379.29914 -0.0038615699 0.004001937 0.0049553976 -0.020542044 -379.29914 0 522020 -379.29914 -379.29914 -0.050806472 -0.0533248 -0.029756444 -0.069338172 -379.29914 0 Loop time of 5.38017 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.296820058 -379.299138624 -379.299138624 Force two-norm initial, final = 0.941663 8.20562e-05 Force max component initial, final = 0.696538 6.12011e-05 Final line search alpha, max atom move = 1 6.12011e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.131 | 4.131 | 4.131 | 0.0 | 76.78 Neigh | 0.68111 | 0.68111 | 0.68111 | 0.0 | 12.66 Comm | 0.17245 | 0.17245 | 0.17245 | 0.0 | 3.21 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.02 Other | | 0.394 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 150 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 : 522020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522020 -379.38836 -379.38836 -214.02659 455.47567 -282.54604 -815.00941 -379.38836 0 522100 -379.39062 -379.39062 53.388406 46.902929 55.994601 57.267689 -379.39062 0 522200 -379.3907 -379.3907 -1.5048747 -1.23203 -1.3946453 -1.8879487 -379.3907 0 522300 -379.3907 -379.3907 0.079701119 0.30580526 -0.2631203 0.19641839 -379.3907 0 522400 -379.3907 -379.3907 0.0021298742 0.031986359 -0.0045803219 -0.021016414 -379.3907 0 522500 -379.3907 -379.3907 -7.899083e-06 9.0485552e-06 -2.8737868e-05 -4.007936e-06 -379.3907 0 522600 -379.3907 -379.3907 1.8451552e-07 2.3957774e-07 2.5676312e-07 5.7205703e-08 -379.3907 0 522614 -379.3907 -379.3907 3.3903233e-08 1.022882e-08 1.8566742e-08 7.2914135e-08 -379.3907 0 Loop time of 5.90165 on 1 procs for 594 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.388364171 -379.390701591 -379.390701591 Force two-norm initial, final = 0.891759 8.74552e-11 Force max component initial, final = 0.719161 6.43459e-11 Final line search alpha, max atom move = 1 6.43459e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3698 | 4.3698 | 4.3698 | 0.0 | 74.04 Neigh | 0.90427 | 0.90427 | 0.90427 | 0.0 | 15.32 Comm | 0.19007 | 0.19007 | 0.19007 | 0.0 | 3.22 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.02 Other | | 0.4359 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 202 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522614 -379.46691 -379.46691 -93.163782 558.68126 -174.65431 -663.51829 -379.46691 0 522700 -379.46849 -379.46849 -38.173278 -35.321611 -69.347806 -9.850416 -379.46849 0 522800 -379.46854 -379.46854 8.1527941 10.569564 5.7624758 8.1263424 -379.46854 0 522900 -379.46854 -379.46854 -1.9354039 -4.3297129 -1.4442889 -0.03220999 -379.46854 0 523000 -379.46854 -379.46854 0.36156473 0.39265149 0.3952633 0.2967794 -379.46854 0 523100 -379.46854 -379.46854 -0.0023870856 0.016349873 0.015021908 -0.038533038 -379.46854 0 523200 -379.46854 -379.46854 0.010238472 0.022826339 0.0040227813 0.0038662948 -379.46854 0 523300 -379.46854 -379.46854 -0.016390364 -0.0091833868 -0.037872471 -0.0021152351 -379.46854 0 523400 -379.46854 -379.46854 -2.5913462e-05 -8.2053094e-05 -1.4117042e-05 1.8429751e-05 -379.46854 0 523500 -379.46854 -379.46854 3.2677343e-07 9.4500294e-07 -7.3677411e-08 1.0899474e-07 -379.46854 0 523565 -379.46854 -379.46854 -5.4320815e-09 -1.4731673e-09 -1.1205495e-08 -3.617582e-09 -379.46854 0 Loop time of 8.43887 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.466908689 -379.468541237 -379.468541237 Force two-norm initial, final = 0.80392 1.37843e-11 Force max component initial, final = 0.585381 9.8865e-12 Final line search alpha, max atom move = 1 9.8865e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9602 | 6.9602 | 6.9602 | 0.0 | 82.48 Neigh | 0.53518 | 0.53518 | 0.53518 | 0.0 | 6.34 Comm | 0.25575 | 0.25575 | 0.25575 | 0.0 | 3.03 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.002094 | 0.002094 | 0.002094 | 0.0 | 0.02 Other | | 0.6853 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523565 -379.52211 -379.52211 -73.382059 466.12078 -216.93981 -469.32715 -379.52211 0 523600 -379.5229 -379.5229 -8.8735819 -10.438562 12.593272 -28.775455 -379.5229 0 523700 -379.52297 -379.52297 0.3092674 1.4747351 0.051662089 -0.59859498 -379.52297 0 523800 -379.52298 -379.52298 -0.28935603 -1.694715 0.28773663 0.53891024 -379.52298 0 523900 -379.52298 -379.52298 -0.12313912 -0.39657394 -0.29776468 0.32492125 -379.52298 0 524000 -379.52298 -379.52298 0.0015263975 -0.02069329 0.010086669 0.015185814 -379.52298 0 524038 -379.52298 -379.52298 -0.00018380877 0.00013254033 0.00031965083 -0.0010036175 -379.52298 0 Loop time of 4.19412 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522106056 -379.522975745 -379.522975745 Force two-norm initial, final = 0.629517 1.86526e-06 Force max component initial, final = 0.414016 8.85442e-07 Final line search alpha, max atom move = 1 8.85442e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3869 | 3.3869 | 3.3869 | 0.0 | 80.75 Neigh | 0.21001 | 0.21001 | 0.21001 | 0.0 | 5.01 Comm | 0.17661 | 0.17661 | 0.17661 | 0.0 | 4.21 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.017307 | 0.017307 | 0.017307 | 0.0 | 0.41 Other | | 0.4031 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524038 -379.54624 -379.54624 -64.743539 319.69017 -255.62017 -258.30062 -379.54624 0 524100 -379.54649 -379.54649 -0.0055007142 5.2563489 -2.4210608 -2.8517903 -379.54649 0 524200 -379.54649 -379.54649 0.10621766 -0.076382981 -0.54983459 0.94487055 -379.54649 0 524300 -379.5465 -379.5465 -0.14992381 0.11359275 0.23316986 -0.79653403 -379.5465 0 524400 -379.5465 -379.5465 0.0022794241 0.013475038 0.013037835 -0.0196746 -379.5465 0 524465 -379.5465 -379.5465 -0.0044721982 0.00062145092 -0.0012898001 -0.012748245 -379.5465 0 Loop time of 3.73376 on 1 procs for 427 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 = -379.546237102 -379.546495194 -379.546495194 Force two-norm initial, final = 0.432358 1.30901e-05 Force max component initial, final = 0.281997 1.12456e-05 Final line search alpha, max atom move = 1 1.12456e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1341 | 3.1341 | 3.1341 | 0.0 | 83.94 Neigh | 0.16321 | 0.16321 | 0.16321 | 0.0 | 4.37 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 3.74 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.2954 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524465 -379.53465 -379.53465 22.064598 185.00128 -224.08676 105.27927 -379.53465 0 524500 -379.53476 -379.53476 -2.8829948 35.460864 -5.7467877 -38.363061 -379.53476 0 524600 -379.53478 -379.53478 -2.0566681 -3.765372 -2.6945738 0.28994137 -379.53478 0 524700 -379.53478 -379.53478 0.92811298 1.8060213 0.57970523 0.39861244 -379.53478 0 524800 -379.53478 -379.53478 -0.57818464 -1.6682802 -0.15858698 0.092313292 -379.53478 0 524900 -379.53478 -379.53478 -0.088049576 0.081021209 -0.6201238 0.27495387 -379.53478 0 525000 -379.53478 -379.53478 -0.30626993 -0.37498024 -0.27497338 -0.26885615 -379.53478 0 525100 -379.53478 -379.53478 0.0051013432 0.0069676139 0.011429102 -0.0030926861 -379.53478 0 525101 -379.53478 -379.53478 0.0057193758 -0.018237578 -0.027910787 0.063306492 -379.53478 0 Loop time of 5.4115 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534650425 -379.534781133 -379.534781133 Force two-norm initial, final = 0.276157 6.6862e-05 Force max component initial, final = 0.197655 5.58382e-05 Final line search alpha, max atom move = 1 5.58382e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7254 | 4.7254 | 4.7254 | 0.0 | 87.32 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 2.54 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 2.78 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.03 Other | | 0.3959 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525101 -379.48612 -379.48612 111.56516 18.031076 -169.37543 486.03983 -379.48612 0 525200 -379.48686 -379.48686 18.694453 22.88783 8.0003567 25.195172 -379.48686 0 525300 -379.48686 -379.48686 -1.0321605 0.31270828 0.1298467 -3.5390364 -379.48686 0 525400 -379.48686 -379.48686 -0.4712519 -0.33899315 0.85908937 -1.9338519 -379.48686 0 525500 -379.48686 -379.48686 -0.069343748 -0.065622717 -0.056773124 -0.085635404 -379.48686 0 525576 -379.48686 -379.48686 -0.0053426356 0.0025032514 0.0023079709 -0.020839129 -379.48686 0 Loop time of 4.22217 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.486122879 -379.486864451 -379.486864451 Force two-norm initial, final = 0.472862 2.67999e-05 Force max component initial, final = 0.428718 1.83798e-05 Final line search alpha, max atom move = 1 1.83798e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4758 | 3.4758 | 3.4758 | 0.0 | 82.32 Neigh | 0.26232 | 0.26232 | 0.26232 | 0.0 | 6.21 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 3.51 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.03 Other | | 0.3346 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 525576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525576 -379.40308 -379.40308 152.13255 -175.53984 -118.93298 750.87048 -379.40308 0 525600 -379.40481 -379.40481 38.854417 50.703182 16.996791 48.863278 -379.40481 0 525700 -379.40499 -379.40499 1.1766307 3.5011784 -2.7146808 2.7433944 -379.40499 0 525800 -379.40499 -379.40499 1.6927933 2.3864211 1.0702655 1.6216932 -379.40499 0 525900 -379.40499 -379.40499 -0.31377241 -0.60056176 0.40539466 -0.74615013 -379.40499 0 526000 -379.40499 -379.40499 -0.020231928 -0.020796559 -0.035052959 -0.0048462664 -379.40499 0 526100 -379.40499 -379.40499 8.0409832e-05 8.9127826e-05 8.3723676e-05 6.8377994e-05 -379.40499 0 526200 -379.40499 -379.40499 -1.0581785e-05 -1.6249514e-05 -1.1294918e-05 -4.2009243e-06 -379.40499 0 526246 -379.40499 -379.40499 -7.2399516e-06 -8.7750177e-06 -4.4609055e-06 -8.4839314e-06 -379.40499 0 Loop time of 6.01194 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.403084976 -379.404994694 -379.404994694 Force two-norm initial, final = 0.722251 1.14993e-08 Force max component initial, final = 0.662374 7.74272e-09 Final line search alpha, max atom move = 1 7.74272e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.781 | 4.781 | 4.781 | 0.0 | 79.52 Neigh | 0.6216 | 0.6216 | 0.6216 | 0.0 | 10.34 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 2.08 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0177 | 0.0177 | 0.0177 | 0.0 | 0.29 Other | | 0.4662 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 526246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526246 -379.29135 -379.29135 209.40216 -319.30013 -70.321723 1017.8283 -379.29135 0 526300 -379.29496 -379.29496 66.199393 171.47118 -31.735787 58.862788 -379.29496 0 526400 -379.29525 -379.29525 26.75051 32.44756 17.803836 30.000136 -379.29525 0 526500 -379.29528 -379.29528 3.6195625 3.1609158 5.9081227 1.7896491 -379.29528 0 526600 -379.29528 -379.29528 0.47364711 -1.5305284 1.9104509 1.0410188 -379.29528 0 526700 -379.29528 -379.29528 -0.52716637 -1.7653179 -0.36637478 0.55019354 -379.29528 0 526800 -379.29528 -379.29528 0.010664166 0.023337925 0.031455838 -0.022801265 -379.29528 0 526900 -379.29528 -379.29528 0.015654651 0.028497748 0.021408589 -0.0029423825 -379.29528 0 527000 -379.29528 -379.29528 -0.00065883119 -0.0031032306 0.0010157628 0.00011097424 -379.29528 0 527100 -379.29528 -379.29528 -3.0562357e-08 5.5462819e-07 -5.8797913e-07 -5.8336124e-08 -379.29528 0 527200 -379.29528 -379.29528 -5.1691297e-09 -7.0335899e-09 -1.3011042e-09 -7.1726951e-09 -379.29528 0 527209 -379.29528 -379.29528 -7.690777e-10 -3.380999e-09 2.1642347e-10 8.5734247e-10 -379.29528 0 Loop time of 8.61355 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.291347847 -379.295282324 -379.295282324 Force two-norm initial, final = 0.987642 5.49231e-12 Force max component initial, final = 0.897979 2.98428e-12 Final line search alpha, max atom move = 1 2.98428e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1106 | 7.1106 | 7.1106 | 0.0 | 82.55 Neigh | 0.58081 | 0.58081 | 0.58081 | 0.0 | 6.74 Comm | 0.17636 | 0.17636 | 0.17636 | 0.0 | 2.05 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.02 Other | | 0.7433 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 527209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527209 -379.16375 -379.16375 290.94478 -342.80856 -31.023488 1246.6664 -379.16375 0 527300 -379.16863 -379.16863 54.977629 51.254745 86.648102 27.03004 -379.16863 0 527400 -379.16873 -379.16873 -0.32612768 9.6782229 1.6750016 -12.331608 -379.16873 0 527500 -379.16875 -379.16875 1.07993 -0.077211916 2.6764267 0.64057517 -379.16875 0 527600 -379.16875 -379.16875 -0.092671377 0.26674807 0.090047292 -0.63480949 -379.16875 0 527700 -379.16875 -379.16875 -0.051064042 -0.093554385 0.0089874305 -0.06862517 -379.16875 0 527800 -379.16875 -379.16875 0.0021819306 -0.002184193 0.03172689 -0.022996905 -379.16875 0 527824 -379.16875 -379.16875 -0.010456123 -0.0094155818 -0.0076104622 -0.014342326 -379.16875 0 Loop time of 5.97541 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.163754089 -379.16875244 -379.16875244 Force two-norm initial, final = 1.19254 1.93707e-05 Force max component initial, final = 1.10016 1.26548e-05 Final line search alpha, max atom move = 1 1.26548e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4612 | 4.4612 | 4.4612 | 0.0 | 74.66 Neigh | 0.77511 | 0.77511 | 0.77511 | 0.0 | 12.97 Comm | 0.31571 | 0.31571 | 0.31571 | 0.0 | 5.28 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.02 Other | | 0.4218 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 188 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 : 527824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527824 -379.03053 -379.03053 303.92829 -412.96152 -1.7364856 1326.4829 -379.03053 0 527900 -379.03571 -379.03571 -41.386951 -30.019014 -85.05971 -9.0821294 -379.03571 0 528000 -379.03584 -379.03584 1.8361001 3.1624174 0.72747469 1.6184082 -379.03584 0 528100 -379.03584 -379.03584 0.045651684 0.84707916 -0.1055519 -0.60457221 -379.03584 0 528200 -379.03584 -379.03584 -0.087919337 0.060171312 -0.094785112 -0.22914421 -379.03584 0 528300 -379.03584 -379.03584 -0.14256134 -0.14971725 -0.10797673 -0.16999005 -379.03584 0 528400 -379.03584 -379.03584 0.025673046 0.050185551 -0.039772052 0.066605639 -379.03584 0 528500 -379.03584 -379.03584 0.21917582 -0.082323734 0.52157626 0.21827494 -379.03584 0 528600 -379.03584 -379.03584 0.00079103433 -0.0020953229 -0.0027971983 0.0072656241 -379.03584 0 528700 -379.03584 -379.03584 -0.00023107497 0.00014203931 0.00028882233 -0.0011240866 -379.03584 0 528773 -379.03584 -379.03584 5.9120436e-06 7.0742592e-06 7.0623998e-06 3.5994718e-06 -379.03584 0 Loop time of 8.39569 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.030533931 -379.035839347 -379.035839347 Force two-norm initial, final = 1.28038 1.20018e-08 Force max component initial, final = 1.17098 6.24804e-09 Final line search alpha, max atom move = 1 6.24804e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9789 | 6.9789 | 6.9789 | 0.0 | 83.12 Neigh | 0.49865 | 0.49865 | 0.49865 | 0.0 | 5.94 Comm | 0.3045 | 0.3045 | 0.3045 | 0.0 | 3.63 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.02 Other | | 0.6112 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 122 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 : 528773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528773 -378.97903 -378.97903 108.50861 -5.9231136 -188.63441 520.08335 -378.97903 0 528800 -378.97977 -378.97977 -15.438537 1.7691599 -0.13559715 -47.949174 -378.97977 0 528900 -378.97986 -378.97986 0.39592473 0.41844055 -2.4878761 3.2572098 -378.97986 0 529000 -378.97987 -378.97987 -1.4073228 2.056011 -2.6060619 -3.6719176 -378.97987 0 529100 -378.97987 -378.97987 -0.57451857 -0.85156628 -0.35537911 -0.51661032 -378.97987 0 529200 -378.97987 -378.97987 -0.0064153315 -0.084830919 0.3679596 -0.30237468 -378.97987 0 529272 -378.97987 -378.97987 0.00031932011 0.0037738169 -0.01789152 0.015075663 -378.97987 0 Loop time of 4.46955 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.979032326 -378.979873089 -378.979873089 Force two-norm initial, final = 0.509994 2.13376e-05 Force max component initial, final = 0.459235 1.5801e-05 Final line search alpha, max atom move = 1 1.5801e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8015 | 3.8015 | 3.8015 | 0.0 | 85.05 Neigh | 0.31279 | 0.31279 | 0.31279 | 0.0 | 7.00 Comm | 0.097658 | 0.097658 | 0.097658 | 0.0 | 2.18 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.02 Other | | 0.2563 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 529272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529272 -378.83529 -378.83529 271.96351 -519.49115 -16.32376 1351.7054 -378.83529 0 529300 -378.8403 -378.8403 124.26704 285.33356 -190.50883 277.97641 -378.8403 0 529400 -378.84079 -378.84079 -2.2291054 -2.6509978 -2.5592175 -1.477101 -378.84079 0 529500 -378.8408 -378.8408 -4.2782369 -2.4039708 -4.5881337 -5.8426063 -378.8408 0 529600 -378.84081 -378.84081 0.083609145 0.10928791 0.026924235 0.11461529 -378.84081 0 529700 -378.84081 -378.84081 0.0060060614 0.0074256201 0.010103932 0.00048863212 -378.84081 0 529800 -378.84081 -378.84081 5.3115945e-06 4.8453804e-05 -4.0230721e-05 7.7117001e-06 -378.84081 0 529900 -378.84081 -378.84081 1.5773456e-06 4.9715895e-06 -7.7099487e-07 5.3144216e-07 -378.84081 0 530000 -378.84081 -378.84081 5.6544879e-08 4.2357034e-08 4.7666372e-08 7.9611232e-08 -378.84081 0 530047 -378.84081 -378.84081 -1.4082688e-08 -3.6208103e-08 1.3535237e-08 -1.9575198e-08 -378.84081 0 Loop time of 6.7682 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.83528648 -378.840805025 -378.840805025 Force two-norm initial, final = 1.33477 4.3116e-11 Force max component initial, final = 1.19368 3.1991e-11 Final line search alpha, max atom move = 1 3.1991e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8637 | 5.8637 | 5.8637 | 0.0 | 86.64 Neigh | 0.38493 | 0.38493 | 0.38493 | 0.0 | 5.69 Comm | 0.1661 | 0.1661 | 0.1661 | 0.0 | 2.45 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.02 Other | | 0.3515 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 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 : 530047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530047 -378.70524 -378.70524 305.33333 -396.22485 11.827234 1300.3976 -378.70524 0 530100 -378.70995 -378.70995 77.958754 102.63897 2.9635142 128.27377 -378.70995 0 530200 -378.71019 -378.71019 -4.2728958 -0.97371624 -2.8231694 -9.0218016 -378.71019 0 530300 -378.71019 -378.71019 -1.5505524 3.0410967 2.2574195 -9.9501734 -378.71019 0 530400 -378.7102 -378.7102 0.12353206 -0.050610301 -2.4106203 2.8318268 -378.7102 0 530500 -378.7102 -378.7102 0.0021285314 0.006680783 0.0010752435 -0.0013704324 -378.7102 0 530517 -378.7102 -378.7102 -0.00054253462 0.0011570469 3.3944288e-05 -0.0028185951 -378.7102 0 Loop time of 4.38956 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.705240255 -378.710195245 -378.710195245 Force two-norm initial, final = 1.25459 3.7543e-06 Force max component initial, final = 1.14865 2.48941e-06 Final line search alpha, max atom move = 1 2.48941e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0621 | 3.0621 | 3.0621 | 0.0 | 69.76 Neigh | 0.56878 | 0.56878 | 0.56878 | 0.0 | 12.96 Comm | 0.23694 | 0.23694 | 0.23694 | 0.0 | 5.40 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.02 Other | | 0.5205 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530517 -378.58942 -378.58942 232.32701 -475.78415 13.99537 1158.7698 -378.58942 0 530600 -378.59312 -378.59312 0.67704708 39.985824 -63.32335 25.368667 -378.59312 0 530700 -378.59332 -378.59332 -0.18984565 -2.9510476 -2.7109355 5.0924461 -378.59332 0 530800 -378.59332 -378.59332 0.723436 0.65589098 0.532806 0.98161102 -378.59332 0 530900 -378.59332 -378.59332 -0.094532705 -0.12428519 -0.08413404 -0.075178888 -378.59332 0 530974 -378.59332 -378.59332 0.0096781685 0.013676443 0.0031662475 0.012191815 -378.59332 0 Loop time of 4.52701 on 1 procs for 457 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 = -378.589421861 -378.593324 -378.593324 Force two-norm initial, final = 1.15221 2.00379e-05 Force max component initial, final = 1.02383 1.20892e-05 Final line search alpha, max atom move = 1 1.20892e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4373 | 3.4373 | 3.4373 | 0.0 | 75.93 Neigh | 0.61933 | 0.61933 | 0.61933 | 0.0 | 13.68 Comm | 0.16969 | 0.16969 | 0.16969 | 0.0 | 3.75 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.02 Other | | 0.2995 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 530974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530974 -378.49167 -378.49167 244.93307 -290.73446 22.333076 1003.2006 -378.49167 0 531000 -378.4944 -378.4944 -106.5547 -185.83141 -39.21039 -94.622302 -378.4944 0 531100 -378.49485 -378.49485 10.474542 10.334738 7.1324301 13.956457 -378.49485 0 531200 -378.49487 -378.49487 2.0095111 0.97585369 1.0728128 3.9798667 -378.49487 0 531300 -378.49487 -378.49487 -0.18891479 0.38647535 0.3617758 -1.3149955 -378.49487 0 531400 -378.49487 -378.49487 -0.0030327279 -0.15142148 0.16455055 -0.022227258 -378.49487 0 531492 -378.49487 -378.49487 -0.0015151329 0.021455523 -0.011601378 -0.014399544 -378.49487 0 Loop time of 4.83622 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 = -378.491671331 -378.494873331 -378.494873331 Force two-norm initial, final = 0.963178 3.05422e-05 Force max component initial, final = 0.886593 1.89694e-05 Final line search alpha, max atom move = 1 1.89694e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9929 | 3.9929 | 3.9929 | 0.0 | 82.56 Neigh | 0.39007 | 0.39007 | 0.39007 | 0.0 | 8.07 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 2.19 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.02 Other | | 0.346 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 110 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 : 531492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531492 -378.41523 -378.41523 156.42562 -339.55132 30.504298 778.32389 -378.41523 0 531500 -378.4162 -378.4162 -107.08237 -132.92355 32.27086 -220.59441 -378.4162 0 531600 -378.41706 -378.41706 -23.867313 -0.177949 -10.522925 -60.901066 -378.41706 0 531700 -378.41713 -378.41713 -9.2699087 -2.4561619 0.1450674 -25.498632 -378.41713 0 531800 -378.41714 -378.41714 -2.2631786 -6.2688194 -0.50660085 -0.014115716 -378.41714 0 531900 -378.41714 -378.41714 0.28469398 0.37984727 0.73241327 -0.25817859 -378.41714 0 532000 -378.41714 -378.41714 0.059848399 0.23046636 0.19560197 -0.24652312 -378.41714 0 532100 -378.41714 -378.41714 0.066634885 -0.027235116 -0.060888267 0.28802804 -378.41714 0 532200 -378.41714 -378.41714 0.020082577 -0.068773014 0.089596417 0.039424327 -378.41714 0 532300 -378.41714 -378.41714 0.0040672341 0.00058304552 0.023458005 -0.011839349 -378.41714 0 532301 -378.41714 -378.41714 -0.0008389225 0.010752168 -0.021106662 0.0078377267 -378.41714 0 Loop time of 8.59553 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.415227875 -378.417141137 -378.417141137 Force two-norm initial, final = 0.780819 3.05995e-05 Force max component initial, final = 0.688051 1.86612e-05 Final line search alpha, max atom move = 1 1.86612e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6582 | 5.6582 | 5.6582 | 0.0 | 65.83 Neigh | 1.6811 | 1.6811 | 1.6811 | 0.0 | 19.56 Comm | 0.51782 | 0.51782 | 0.51782 | 0.0 | 6.02 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.21 Other | | 0.7199 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 402 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532301 -378.36084 -378.36084 111.95192 -181.69225 141.45769 376.09033 -378.36084 0 532400 -378.36162 -378.36162 13.244812 50.383248 -7.2906951 -3.3581168 -378.36162 0 532500 -378.36164 -378.36164 -3.0310234 -6.8487414 0.77553944 -3.0198682 -378.36164 0 532600 -378.36164 -378.36164 1.6512847 0.35881343 1.504072 3.0909688 -378.36164 0 532700 -378.36164 -378.36164 -0.06194329 -0.15534051 -0.12414291 0.093653546 -378.36164 0 532723 -378.36164 -378.36164 0.0014636217 0.0011114269 -0.003206 0.0064854383 -378.36164 0 Loop time of 3.79223 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.360838744 -378.361637491 -378.361637491 Force two-norm initial, final = 0.417872 7.8413e-06 Force max component initial, final = 0.332534 5.73443e-06 Final line search alpha, max atom move = 1 5.73443e-06 Iterations, force evaluations = 422 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3283 | 3.3283 | 3.3283 | 0.0 | 87.77 Neigh | 0.25485 | 0.25485 | 0.25485 | 0.0 | 6.72 Comm | 0.044343 | 0.044343 | 0.044343 | 0.0 | 1.17 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.02 Other | | 0.1636 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 532723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532723 -378.32963 -378.32963 64.577574 -124.65626 63.931458 254.45752 -378.32963 0 532800 -378.32989 -378.32989 -6.1473633 -5.8497266 -6.2875814 -6.304782 -378.32989 0 532900 -378.32991 -378.32991 -2.9561267 -2.4392923 -5.1984534 -1.2306344 -378.32991 0 533000 -378.32991 -378.32991 0.3830526 -0.57559444 -0.041514506 1.7662668 -378.32991 0 533100 -378.32991 -378.32991 -0.75591614 -0.7654445 -0.57749771 -0.92480622 -378.32991 0 533200 -378.32991 -378.32991 -0.01719098 0.032939467 0.041705156 -0.12621756 -378.32991 0 533300 -378.32991 -378.32991 -0.00018769389 0.00013548528 -0.00019476723 -0.00050379974 -378.32991 0 533400 -378.32991 -378.32991 -0.00033275781 4.8262192e-06 -0.00081166896 -0.0001914307 -378.32991 0 533500 -378.32991 -378.32991 2.1312524e-08 2.9509794e-07 2.0061297e-07 -4.3177335e-07 -378.32991 0 533592 -378.32991 -378.32991 -6.6484034e-08 -6.9699573e-08 -9.001593e-08 -3.9736599e-08 -378.32991 0 Loop time of 7.4465 on 1 procs for 869 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 = -378.329630035 -378.329906911 -378.329906911 Force two-norm initial, final = 0.271489 1.06835e-10 Force max component initial, final = 0.225017 7.96024e-11 Final line search alpha, max atom move = 1 7.96024e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1931 | 6.1931 | 6.1931 | 0.0 | 83.17 Neigh | 0.25015 | 0.25015 | 0.25015 | 0.0 | 3.36 Comm | 0.3008 | 0.3008 | 0.3008 | 0.0 | 4.04 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.02 Other | | 0.7003 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 533592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533592 -378.32187 -378.32187 18.208425 18.108557 39.140657 -2.6239408 -378.32187 0 533600 -378.32188 -378.32188 -28.32777 -35.68299 -54.934136 5.6338172 -378.32188 0 533700 -378.32189 -378.32189 1.2041949 -0.060011357 -1.1062623 4.7788583 -378.32189 0 533800 -378.32189 -378.32189 -0.43976703 -1.1966068 -0.70645281 0.58375851 -378.32189 0 533900 -378.32189 -378.32189 -0.11435005 -0.51252275 -0.29926434 0.46873693 -378.32189 0 534000 -378.32189 -378.32189 -0.04429614 -0.048486332 -0.088461327 0.0040592381 -378.32189 0 534100 -378.32189 -378.32189 -0.013588553 -0.057827232 -0.004907972 0.021969545 -378.32189 0 534196 -378.32189 -378.32189 -0.0041763893 -0.027240561 0.013057405 0.0016539884 -378.32189 0 Loop time of 5.01995 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.321866439 -378.321892054 -378.321892054 Force two-norm initial, final = 0.0431907 2.98445e-05 Force max component initial, final = 0.0346143 2.40906e-05 Final line search alpha, max atom move = 1 2.40906e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4121 | 4.4121 | 4.4121 | 0.0 | 87.89 Neigh | 0.093309 | 0.093309 | 0.093309 | 0.0 | 1.86 Comm | 0.086504 | 0.086504 | 0.086504 | 0.0 | 1.72 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.03 Other | | 0.4265 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534196 -378.33821 -378.33821 -6.1199943 130.21765 33.543761 -182.1214 -378.33821 0 534200 -378.33824 -378.33824 131.14285 294.1601 210.81607 -111.54761 -378.33824 0 534300 -378.33831 -378.33831 -2.223257 -0.022913413 -3.237407 -3.4094506 -378.33831 0 534400 -378.33831 -378.33831 1.3195693 2.4866126 -1.2495272 2.7216225 -378.33831 0 534500 -378.33831 -378.33831 0.486105 1.8447257 0.40461938 -0.79103009 -378.33831 0 534600 -378.33831 -378.33831 -0.32060773 -0.28733517 -0.44113121 -0.23335681 -378.33831 0 534700 -378.33831 -378.33831 0.001197285 0.003909491 -0.00057884929 0.00026121314 -378.33831 0 534710 -378.33831 -378.33831 -0.020262427 -0.045710688 -0.0012369431 -0.013839651 -378.33831 0 Loop time of 4.41599 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.338209911 -378.338312546 -378.338312546 Force two-norm initial, final = 0.206329 4.30934e-05 Force max component initial, final = 0.161063 4.04227e-05 Final line search alpha, max atom move = 1 4.04227e-05 Iterations, force evaluations = 514 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0437 | 4.0437 | 4.0437 | 0.0 | 91.57 Neigh | 0.09799 | 0.09799 | 0.09799 | 0.0 | 2.22 Comm | 0.046768 | 0.046768 | 0.046768 | 0.0 | 1.06 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.02 Other | | 0.2262 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 534710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534710 -378.37927 -378.37927 -197.87472 68.661908 -159.58628 -502.6998 -378.37927 0 534800 -378.37995 -378.37995 -3.89075 12.015095 -18.20402 -5.4833245 -378.37995 0 534900 -378.37996 -378.37996 -1.6710961 -3.67864 -1.4965504 0.16190201 -378.37996 0 535000 -378.37996 -378.37996 -0.014857694 -0.055778197 -0.024446627 0.035651742 -378.37996 0 535100 -378.37996 -378.37996 -0.0003788923 0.0027530121 0.005041649 -0.0089313381 -378.37996 0 535200 -378.37996 -378.37996 -1.2680704e-05 -0.00013917321 -2.1695043e-05 0.00012282614 -378.37996 0 535289 -378.37996 -378.37996 2.783688e-06 3.1564564e-06 2.9099825e-06 2.284625e-06 -378.37996 0 Loop time of 5.17085 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 = -378.379265523 -378.37996017 -378.37996017 Force two-norm initial, final = 0.487024 6.71662e-09 Force max component initial, final = 0.444567 2.79084e-09 Final line search alpha, max atom move = 1 2.79084e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3111 | 4.3111 | 4.3111 | 0.0 | 83.37 Neigh | 0.31968 | 0.31968 | 0.31968 | 0.0 | 6.18 Comm | 0.17207 | 0.17207 | 0.17207 | 0.0 | 3.33 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.02 Other | | 0.3665 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535289 -378.44464 -378.44464 -197.90617 173.47462 -55.609185 -711.58396 -378.44464 0 535300 -378.44556 -378.44556 34.116872 -3.1017082 -22.501673 127.954 -378.44556 0 535400 -378.44601 -378.44601 -2.5447496 -2.0159388 -3.2319352 -2.3863749 -378.44601 0 535500 -378.44601 -378.44601 1.6969465 0.55454053 2.5841193 1.9521798 -378.44601 0 535600 -378.44601 -378.44601 1.2660089 1.0746862 1.7498411 0.97349932 -378.44601 0 535700 -378.44602 -378.44602 0.13698981 0.91136444 -0.012209665 -0.48818536 -378.44602 0 535759 -378.44602 -378.44602 -0.0084084331 0.066371517 -0.041786919 -0.049809898 -378.44602 0 Loop time of 4.3345 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.444642319 -378.446015054 -378.446015054 Force two-norm initial, final = 0.674207 8.4829e-05 Force max component initial, final = 0.629185 5.86708e-05 Final line search alpha, max atom move = 1 5.86708e-05 Iterations, force evaluations = 470 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.523 | 3.523 | 3.523 | 0.0 | 81.28 Neigh | 0.37469 | 0.37469 | 0.37469 | 0.0 | 8.64 Comm | 0.17893 | 0.17893 | 0.17893 | 0.0 | 4.13 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.02 Other | | 0.2567 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 535759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535759 -378.53182 -378.53182 -238.72413 228.12957 -29.735753 -914.56621 -378.53182 0 535800 -378.53404 -378.53404 -17.941124 -8.7019683 -14.668409 -30.452996 -378.53404 0 535900 -378.53419 -378.53419 16.771249 13.356611 32.006586 4.95055 -378.53419 0 536000 -378.53419 -378.53419 0.048362854 -5.2979367 4.3409204 1.1021049 -378.53419 0 536100 -378.53419 -378.53419 -0.032048228 -0.017730434 -0.058345553 -0.020068697 -378.53419 0 536168 -378.53419 -378.53419 0.0030727745 0.0080803784 -0.0023082402 0.0034461854 -378.53419 0 Loop time of 3.98561 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.531820416 -378.534191939 -378.534191939 Force two-norm initial, final = 0.866905 1.90871e-05 Force max component initial, final = 0.808511 7.14106e-06 Final line search alpha, max atom move = 1 7.14106e-06 Iterations, force evaluations = 409 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8754 | 2.8754 | 2.8754 | 0.0 | 72.15 Neigh | 0.52877 | 0.52877 | 0.52877 | 0.0 | 13.27 Comm | 0.18179 | 0.18179 | 0.18179 | 0.0 | 4.56 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.02 Other | | 0.3986 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 120 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 : 536168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536168 -378.63999 -378.63999 -277.95502 285.39974 -26.244158 -1093.0206 -378.63999 0 536200 -378.64315 -378.64315 -84.337605 -50.214272 -198.42021 -4.3783378 -378.64315 0 536300 -378.64343 -378.64343 9.0341784 10.607552 9.3509512 7.1440324 -378.64343 0 536400 -378.64343 -378.64343 0.090754275 -0.41535777 0.37563662 0.31198397 -378.64343 0 536500 -378.64343 -378.64343 0.37244226 0.19394766 0.077234324 0.84614481 -378.64343 0 536600 -378.64343 -378.64343 -0.0012319038 -0.0002445813 0.0031035238 -0.0065546538 -378.64343 0 536700 -378.64343 -378.64343 0.0036434502 0.0013948622 0.00069276199 0.0088427264 -378.64343 0 536800 -378.64343 -378.64343 7.6678126e-05 0.00011590877 3.4558724e-05 7.9566885e-05 -378.64343 0 536900 -378.64343 -378.64343 5.8169524e-07 2.6686192e-07 8.0016764e-07 6.7805615e-07 -378.64343 0 536938 -378.64343 -378.64343 6.0377782e-09 -2.2456556e-08 -2.9646145e-08 7.0216036e-08 -378.64343 0 Loop time of 6.86182 on 1 procs for 770 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.639988265 -378.643432472 -378.643432472 Force two-norm initial, final = 1.03902 3.72851e-10 Force max component initial, final = 0.966051 8.04439e-11 Final line search alpha, max atom move = 1 8.04439e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4571 | 5.4571 | 5.4571 | 0.0 | 79.53 Neigh | 0.37109 | 0.37109 | 0.37109 | 0.0 | 5.41 Comm | 0.18365 | 0.18365 | 0.18365 | 0.0 | 2.68 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.02 Other | | 0.848 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 536938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536938 -378.76533 -378.76533 -213.33572 417.7725 55.677985 -1113.4576 -378.76533 0 537000 -378.76918 -378.76918 98.485966 82.219821 83.035252 130.20283 -378.76918 0 537100 -378.76936 -378.76936 -6.8599037 6.0801201 10.933951 -37.593782 -378.76936 0 537200 -378.76937 -378.76937 -1.2479983 -0.91915044 -1.3189856 -1.505859 -378.76937 0 537300 -378.76937 -378.76937 0.91050157 -1.1388996 3.0178234 0.85258098 -378.76937 0 537400 -378.76937 -378.76937 -0.063406052 0.0017204935 -0.30869689 0.11675824 -378.76937 0 537452 -378.76937 -378.76937 -0.010147794 0.078734531 -0.028929222 -0.08024869 -378.76937 0 Loop time of 5.07777 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.765331519 -378.769371883 -378.769371883 Force two-norm initial, final = 1.09916 0.000113516 Force max component initial, final = 0.983853 7.09177e-05 Final line search alpha, max atom move = 1 7.09177e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.462 | 3.462 | 3.462 | 0.0 | 68.18 Neigh | 0.70019 | 0.70019 | 0.70019 | 0.0 | 13.79 Comm | 0.22719 | 0.22719 | 0.22719 | 0.0 | 4.47 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.02 Other | | 0.6871 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 166 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 : 537452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537452 -378.90255 -378.90255 -233.78176 432.51649 67.915008 -1201.7768 -378.90255 0 537500 -378.90732 -378.90732 -19.182045 -16.366509 -2.9416944 -38.237933 -378.90732 0 537600 -378.90755 -378.90755 3.0258936 7.0451119 1.4653152 0.56725353 -378.90755 0 537700 -378.90756 -378.90756 -0.46774373 -2.0029724 -2.5938374 3.1935786 -378.90756 0 537800 -378.90756 -378.90756 0.21398422 0.088233476 0.29160854 0.26211065 -378.90756 0 537900 -378.90756 -378.90756 0.13933928 0.12635088 0.096935557 0.19473139 -378.90756 0 538000 -378.90756 -378.90756 0.0149955 0.011256227 -0.04495375 0.078684023 -378.90756 0 538100 -378.90756 -378.90756 0.00072593256 0.00040387474 0.0006583193 0.0011156036 -378.90756 0 538200 -378.90756 -378.90756 9.8958342e-08 -1.1136787e-05 1.7939936e-05 -6.506274e-06 -378.90756 0 538300 -378.90756 -378.90756 -4.5505967e-09 -8.6211279e-09 -9.6171037e-11 -4.9344913e-09 -378.90756 0 538317 -378.90756 -378.90756 -4.3129743e-09 -5.1685126e-09 -4.0858097e-09 -3.6846007e-09 -378.90756 0 Loop time of 7.80738 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.902551037 -378.907556276 -378.907556276 Force two-norm initial, final = 1.18167 8.04154e-12 Force max component initial, final = 1.06166 4.5637e-12 Final line search alpha, max atom move = 1 4.5637e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3746 | 6.3746 | 6.3746 | 0.0 | 81.65 Neigh | 0.53092 | 0.53092 | 0.53092 | 0.0 | 6.80 Comm | 0.28398 | 0.28398 | 0.28398 | 0.0 | 3.64 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 0.03 Other | | 0.6156 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 121 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 : 538317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538317 -379.04561 -379.04561 -216.62698 482.20667 93.145563 -1225.2332 -379.04561 0 538400 -379.05071 -379.05071 9.2077011 -73.738742 -7.2557451 108.61759 -379.05071 0 538500 -379.05093 -379.05093 -8.4499246 -5.0125588 0.90403958 -21.241255 -379.05093 0 538600 -379.05094 -379.05094 0.49754527 -0.29278654 5.2778074 -3.492385 -379.05094 0 538700 -379.05095 -379.05095 0.43116961 0.00051906489 0.60900987 0.68397989 -379.05095 0 538800 -379.05095 -379.05095 -0.012297681 0.052168287 -0.047065495 -0.041995836 -379.05095 0 538900 -379.05095 -379.05095 -0.03719178 -0.034866292 -0.035746342 -0.040962706 -379.05095 0 538913 -379.05095 -379.05095 -0.02333485 -0.044737151 -0.006498098 -0.0187693 -379.05095 0 Loop time of 6.18975 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.045611581 -379.050947335 -379.050947335 Force two-norm initial, final = 1.2189 4.35422e-05 Force max component initial, final = 1.08209 3.94906e-05 Final line search alpha, max atom move = 1 3.94906e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3422 | 4.3422 | 4.3422 | 0.0 | 70.15 Neigh | 1.1217 | 1.1217 | 1.1217 | 0.0 | 18.12 Comm | 0.26286 | 0.26286 | 0.26286 | 0.0 | 4.25 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.02 Other | | 0.4614 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 250 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538913 -379.1869 -379.1869 -257.53594 425.87653 50.345806 -1248.8302 -379.1869 0 539000 -379.19223 -379.19223 -2.653023 -5.0702309 -62.905968 60.01713 -379.19223 0 539100 -379.19237 -379.19237 4.9858639 -4.9194594 7.2222444 12.654807 -379.19237 0 539200 -379.1924 -379.1924 0.65148245 0.88539102 1.4390796 -0.37002329 -379.1924 0 539300 -379.1924 -379.1924 -0.0046233801 -0.0085036009 -0.0061549805 0.00078844111 -379.1924 0 539400 -379.1924 -379.1924 -0.00012171288 -0.00015095708 -7.3494274e-05 -0.00014068728 -379.1924 0 539423 -379.1924 -379.1924 1.4902589e-05 0.00021073124 -0.00037415003 0.00020812656 -379.1924 0 Loop time of 5.20035 on 1 procs for 510 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 = -379.186903895 -379.192395638 -379.192395638 Force two-norm initial, final = 1.21826 4.24517e-07 Force max component initial, final = 1.10265 3.30293e-07 Final line search alpha, max atom move = 1 3.30293e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3954 | 3.3954 | 3.3954 | 0.0 | 65.29 Neigh | 0.9923 | 0.9923 | 0.9923 | 0.0 | 19.08 Comm | 0.18898 | 0.18898 | 0.18898 | 0.0 | 3.63 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017378 | 0.017378 | 0.017378 | 0.0 | 0.33 Other | | 0.6061 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 199 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539423 -379.31798 -379.31798 -235.23745 347.34915 86.419627 -1139.4811 -379.31798 0 539500 -379.32254 -379.32254 55.78648 12.629495 -0.31811999 155.04807 -379.32254 0 539600 -379.32286 -379.32286 11.35616 8.1819261 17.047925 8.8386278 -379.32286 0 539700 -379.32287 -379.32287 -2.8021069 -3.4550673 -5.1663576 0.21510427 -379.32287 0 539800 -379.32287 -379.32287 0.37326767 0.40355048 0.11892898 0.59732357 -379.32287 0 539900 -379.32287 -379.32287 -0.0048506866 -0.0014640561 0.00095958657 -0.01404759 -379.32287 0 540000 -379.32287 -379.32287 -0.00029711269 -0.00031358912 -0.00024593674 -0.00033181221 -379.32287 0 540100 -379.32287 -379.32287 -5.014209e-06 -6.0134026e-06 -5.3164608e-06 -3.7127637e-06 -379.32287 0 540200 -379.32287 -379.32287 9.9723832e-09 -8.7861638e-08 -2.631829e-08 1.4409708e-07 -379.32287 0 540267 -379.32287 -379.32287 1.3747638e-10 6.4030384e-11 1.5968969e-10 1.8870908e-10 -379.32287 0 Loop time of 8.19491 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.317977791 -379.32286905 -379.32286905 Force two-norm initial, final = 1.10358 2.98527e-12 Force max component initial, final = 1.00583 7.3852e-13 Final line search alpha, max atom move = 1 7.3852e-13 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0515 | 6.0515 | 6.0515 | 0.0 | 73.84 Neigh | 1.2336 | 1.2336 | 1.2336 | 0.0 | 15.05 Comm | 0.27904 | 0.27904 | 0.27904 | 0.0 | 3.40 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.018051 | 0.018051 | 0.018051 | 0.0 | 0.22 Other | | 0.6124 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 242 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540267 -379.42891 -379.42891 -195.84376 232.70793 133.82976 -954.06897 -379.42891 0 540300 -379.43194 -379.43194 -153.00809 -194.96094 -141.047 -123.01634 -379.43194 0 540400 -379.43255 -379.43255 25.679821 47.884092 38.546808 -9.3914365 -379.43255 0 540500 -379.43261 -379.43261 -1.8991165 2.5879282 -5.1989589 -3.0863189 -379.43261 0 540600 -379.43262 -379.43262 -0.19635094 -0.0023080304 -0.085934102 -0.50081069 -379.43262 0 540700 -379.43262 -379.43262 -0.0079401389 -0.010706717 -0.0097929885 -0.0033207116 -379.43262 0 540800 -379.43262 -379.43262 -3.1593801e-08 9.9096908e-05 -0.00011504176 1.5850066e-05 -379.43262 0 540900 -379.43262 -379.43262 2.2251622e-06 7.7879222e-06 -2.0434504e-06 9.3101463e-07 -379.43262 0 541000 -379.43262 -379.43262 -4.0863686e-09 -1.1959107e-08 1.6493236e-09 -1.9493221e-09 -379.43262 0 541004 -379.43262 -379.43262 2.8904283e-08 3.0437947e-08 2.828028e-08 2.799462e-08 -379.43262 0 Loop time of 6.85792 on 1 procs for 737 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.428907968 -379.432617033 -379.432617033 Force two-norm initial, final = 0.917323 5.13475e-11 Force max component initial, final = 0.841941 2.68498e-11 Final line search alpha, max atom move = 1 2.68498e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5334 | 5.5334 | 5.5334 | 0.0 | 80.69 Neigh | 0.71382 | 0.71382 | 0.71382 | 0.0 | 10.41 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 2.16 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.02 Other | | 0.4603 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541004 -379.51048 -379.51048 -141.26887 87.77179 187.07508 -698.65347 -379.51048 0 541100 -379.51222 -379.51222 -16.916921 -23.043599 -37.262698 9.5555338 -379.51222 0 541200 -379.51226 -379.51226 8.6818845 7.3787678 8.7878044 9.8790812 -379.51226 0 541300 -379.51226 -379.51226 0.087193594 0.23036663 0.30315157 -0.27193741 -379.51226 0 541400 -379.51226 -379.51226 -0.0027500385 0.008973131 -0.025639144 0.0084158973 -379.51226 0 541500 -379.51226 -379.51226 -5.3638039e-08 -5.0552214e-07 3.7984033e-07 -3.5232303e-08 -379.51226 0 541600 -379.51226 -379.51226 1.107653e-08 -1.0166323e-08 2.6540913e-08 1.6854999e-08 -379.51226 0 541619 -379.51226 -379.51226 5.5316602e-09 6.6179985e-09 8.9505622e-09 1.02642e-09 -379.51226 0 Loop time of 6.0673 on 1 procs for 615 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 = -379.510481275 -379.512261252 -379.512261252 Force two-norm initial, final = 0.675041 1.11307e-11 Force max component initial, final = 0.616405 7.89545e-12 Final line search alpha, max atom move = 1 7.89545e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5437 | 4.5437 | 4.5437 | 0.0 | 74.89 Neigh | 0.94632 | 0.94632 | 0.94632 | 0.0 | 15.60 Comm | 0.18182 | 0.18182 | 0.18182 | 0.0 | 3.00 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.02 Other | | 0.3939 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 198 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541619 -379.55606 -379.55606 -30.588329 46.01511 239.94257 -377.72267 -379.55606 0 541700 -379.5566 -379.5566 -4.802676 -8.8552321 -2.492759 -3.0600369 -379.5566 0 541800 -379.55663 -379.55663 1.0360861 -0.34215899 0.89410381 2.5563134 -379.55663 0 541900 -379.55663 -379.55663 -0.00050952388 -0.64970042 0.12926957 0.51890227 -379.55663 0 542000 -379.55663 -379.55663 0.77895063 0.30547091 1.4529289 0.57845208 -379.55663 0 542100 -379.55663 -379.55663 -0.07990202 -0.16614987 -0.10159324 0.028037048 -379.55663 0 542200 -379.55663 -379.55663 -0.0012555836 -0.0016693023 0.0011069356 -0.0032043841 -379.55663 0 542234 -379.55663 -379.55663 -0.00056814971 -0.00021336681 -0.0011006589 -0.00039042336 -379.55663 0 Loop time of 5.51595 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 = -379.556064493 -379.556627527 -379.556627527 Force two-norm initial, final = 0.4134 1.08203e-06 Force max component initial, final = 0.333216 9.70849e-07 Final line search alpha, max atom move = 1 9.70849e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4441 | 4.4441 | 4.4441 | 0.0 | 80.57 Neigh | 0.3485 | 0.3485 | 0.3485 | 0.0 | 6.32 Comm | 0.28412 | 0.28412 | 0.28412 | 0.0 | 5.15 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.02 Other | | 0.4377 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 542234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542234 -379.56535 -379.56535 -39.655901 -275.06905 235.70347 -79.602121 -379.56535 0 542300 -379.56543 -379.56543 -2.4953664 3.8673785 -3.9230136 -7.4304642 -379.56543 0 542400 -379.56543 -379.56543 -1.1378439 -1.1741699 1.439671 -3.6790328 -379.56543 0 542500 -379.56543 -379.56543 -0.17961114 -0.5243761 -0.13682846 0.12237114 -379.56543 0 542600 -379.56543 -379.56543 -0.12030766 -0.044205536 0.020742804 -0.33746025 -379.56543 0 542700 -379.56543 -379.56543 0.00062804047 0.00087602042 0.00045850339 0.0005495976 -379.56543 0 542800 -379.56543 -379.56543 5.8246818e-06 2.0456418e-05 2.8061582e-05 -3.1043955e-05 -379.56543 0 542833 -379.56543 -379.56543 -8.754003e-07 -1.1185563e-06 -8.4245168e-07 -6.6519294e-07 -379.56543 0 Loop time of 5.10912 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565352754 -379.565432563 -379.565432563 Force two-norm initial, final = 0.329037 1.78047e-09 Force max component initial, final = 0.242651 9.86844e-10 Final line search alpha, max atom move = 1 9.86844e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1607 | 4.1607 | 4.1607 | 0.0 | 81.44 Neigh | 0.14373 | 0.14373 | 0.14373 | 0.0 | 2.81 Comm | 0.18145 | 0.18145 | 0.18145 | 0.0 | 3.55 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.02 Other | | 0.6217 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 542833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542833 -379.54107 -379.54107 42.188992 -464.93645 197.84413 393.6593 -379.54107 0 542900 -379.54149 -379.54149 -54.229427 -58.857106 -29.962406 -73.868768 -379.54149 0 543000 -379.54151 -379.54151 -1.5584544 0.0092184705 0.72483519 -5.4094167 -379.54151 0 543100 -379.54152 -379.54152 0.3926521 -1.2675992 0.23761986 2.2079357 -379.54152 0 543200 -379.54152 -379.54152 0.018403344 -0.24615045 -0.11113039 0.41249087 -379.54152 0 543300 -379.54152 -379.54152 -0.081553874 -0.50819595 0.24064913 0.022885199 -379.54152 0 543400 -379.54152 -379.54152 -0.15923288 -0.52626021 -0.6438444 0.69240597 -379.54152 0 543500 -379.54152 -379.54152 -0.035634373 -0.1715863 -0.0091789597 0.073862138 -379.54152 0 543600 -379.54152 -379.54152 -0.56285435 -0.60330862 -0.38777468 -0.69747975 -379.54152 0 543700 -379.54152 -379.54152 -0.0012708909 -0.0079063877 -0.0079526765 0.012046391 -379.54152 0 543707 -379.54152 -379.54152 0.0010202803 -0.0069880129 0.012113702 -0.0020648479 -379.54152 0 Loop time of 7.68516 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.541066145 -379.541517414 -379.541517414 Force two-norm initial, final = 0.569864 1.26357e-05 Force max component initial, final = 0.41013 1.06847e-05 Final line search alpha, max atom move = 1 1.06847e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4426 | 6.4426 | 6.4426 | 0.0 | 83.83 Neigh | 0.33928 | 0.33928 | 0.33928 | 0.0 | 4.41 Comm | 0.1843 | 0.1843 | 0.1843 | 0.0 | 2.40 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.01 Modify | 0.018093 | 0.018093 | 0.018093 | 0.0 | 0.24 Other | | 0.7004 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 543707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543707 -379.48852 -379.48852 141.86974 -439.68824 330.27858 535.01889 -379.48852 0 543800 -379.48962 -379.48962 -1.857072 -31.849379 12.238892 14.039272 -379.48962 0 543900 -379.48965 -379.48965 0.17838303 0.65396337 0.52965111 -0.64846538 -379.48965 0 544000 -379.48965 -379.48965 -0.21478936 -1.0815354 1.0738299 -0.63666258 -379.48965 0 544100 -379.48965 -379.48965 -0.002446623 -0.0026834837 -0.007708167 0.0030517818 -379.48965 0 544200 -379.48965 -379.48965 -1.2279377e-05 0.0001257409 -9.6031803e-05 -6.6547229e-05 -379.48965 0 544300 -379.48965 -379.48965 3.9994086e-06 7.6948631e-06 -1.8323586e-07 4.4865986e-06 -379.48965 0 544400 -379.48965 -379.48965 1.6736213e-08 2.9497571e-08 2.3860778e-08 -3.1497111e-09 -379.48965 0 544465 -379.48965 -379.48965 -2.0577373e-08 -3.5517775e-08 -1.6540726e-08 -9.6736175e-09 -379.48965 0 Loop time of 6.8536 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.488517246 -379.489654153 -379.489654153 Force two-norm initial, final = 0.692352 3.92801e-11 Force max component initial, final = 0.471967 3.13456e-11 Final line search alpha, max atom move = 1 3.13456e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4586 | 5.4586 | 5.4586 | 0.0 | 79.65 Neigh | 0.54071 | 0.54071 | 0.54071 | 0.0 | 7.89 Comm | 0.31461 | 0.31461 | 0.31461 | 0.0 | 4.59 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.02 Other | | 0.5377 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 113 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 : 544465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544465 -379.41724 -379.41724 129.65514 -471.55906 336.24288 524.28158 -379.41724 0 544500 -379.41857 -379.41857 15.794699 28.266775 29.64144 -10.524116 -379.41857 0 544600 -379.41867 -379.41867 1.0417856 3.0005274 5.643656 -5.5188267 -379.41867 0 544700 -379.41868 -379.41868 -2.2311974 -0.4436485 6.9419954 -13.191939 -379.41868 0 544800 -379.41868 -379.41868 -0.25939222 0.078257078 -0.27072826 -0.58570549 -379.41868 0 544900 -379.41868 -379.41868 8.6073774e-05 0.0003504876 -0.00043114191 0.00033887563 -379.41868 0 544951 -379.41868 -379.41868 7.5646893e-07 5.5836089e-07 1.0172278e-06 6.9381814e-07 -379.41868 0 Loop time of 4.68099 on 1 procs for 486 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 = -379.417240995 -379.41868341 -379.41868341 Force two-norm initial, final = 0.715619 1.68744e-09 Force max component initial, final = 0.462571 8.97414e-10 Final line search alpha, max atom move = 1 8.97414e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4766 | 3.4766 | 3.4766 | 0.0 | 74.27 Neigh | 0.66585 | 0.66585 | 0.66585 | 0.0 | 14.22 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 3.65 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.02 Other | | 0.3663 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 544951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544951 -379.33516 -379.33516 174.45753 -563.24958 325.01826 761.60393 -379.33516 0 545000 -379.33711 -379.33711 65.459846 33.802156 26.149463 136.42792 -379.33711 0 545100 -379.3372 -379.3372 -13.362551 -11.744256 -13.407792 -14.935605 -379.3372 0 545200 -379.3372 -379.3372 -0.25355361 -0.37640445 -0.25749235 -0.12676402 -379.3372 0 545300 -379.3372 -379.3372 0.0044450138 0.012189439 0.004274507 -0.0031289046 -379.3372 0 545400 -379.3372 -379.3372 -0.00040942479 -0.00028075342 -0.00052069729 -0.00042682366 -379.3372 0 545500 -379.3372 -379.3372 -7.1208056e-09 4.5446814e-08 7.7678083e-08 -1.4448731e-07 -379.3372 0 545580 -379.3372 -379.3372 1.5637689e-09 -2.1206168e-09 -1.2134631e-09 8.0253867e-09 -379.3372 0 Loop time of 5.90702 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.335157448 -379.337204071 -379.337204071 Force two-norm initial, final = 0.911484 2.26463e-11 Force max component initial, final = 0.67203 7.08066e-12 Final line search alpha, max atom move = 1 7.08066e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4583 | 4.4583 | 4.4583 | 0.0 | 75.48 Neigh | 0.69276 | 0.69276 | 0.69276 | 0.0 | 11.73 Comm | 0.24002 | 0.24002 | 0.24002 | 0.0 | 4.06 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.02 Other | | 0.5142 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 138 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 : 545580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545580 -379.25008 -379.25008 112.83855 -609.47169 289.65047 658.33687 -379.25008 0 545600 -379.25184 -379.25184 46.158163 2.3050173 -38.976929 175.1464 -379.25184 0 545700 -379.25216 -379.25216 -1.911709 10.174868 2.2797101 -18.189705 -379.25216 0 545800 -379.25217 -379.25217 2.0757347 2.6592059 0.48263906 3.085359 -379.25217 0 545900 -379.25218 -379.25218 0.18477681 0.28953653 -0.13856592 0.40335984 -379.25218 0 546000 -379.25218 -379.25218 0.050342653 0.034989496 0.068475999 0.047562465 -379.25218 0 546100 -379.25218 -379.25218 0.0086450233 -0.0051124303 -0.012134738 0.043182239 -379.25218 0 546200 -379.25218 -379.25218 6.1940308e-05 -0.00013408924 6.6087599e-05 0.00025382256 -379.25218 0 546300 -379.25218 -379.25218 -3.6835484e-06 -3.8062157e-06 -3.4535488e-06 -3.7908805e-06 -379.25218 0 546301 -379.25218 -379.25218 2.9497044e-08 2.5245127e-07 9.0730349e-07 -1.0712636e-06 -379.25218 0 Loop time of 6.45938 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.250077491 -379.2521755 -379.2521755 Force two-norm initial, final = 0.861006 1.48844e-09 Force max component initial, final = 0.580991 9.45276e-10 Final line search alpha, max atom move = 1 9.45276e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.026 | 5.026 | 5.026 | 0.0 | 77.81 Neigh | 0.38499 | 0.38499 | 0.38499 | 0.0 | 5.96 Comm | 0.26679 | 0.26679 | 0.26679 | 0.0 | 4.13 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.02 Other | | 0.7797 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 546301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546301 -379.16971 -379.16971 130.32695 -551.95976 265.34985 677.59077 -379.16971 0 546400 -379.17157 -379.17157 3.6043804 6.8283071 10.43017 -6.4453358 -379.17157 0 546500 -379.17164 -379.17164 3.7484883 8.9065774 8.1364312 -5.7975435 -379.17164 0 546600 -379.17165 -379.17165 0.89284937 1.6310172 0.094070686 0.95346019 -379.17165 0 546700 -379.17165 -379.17165 -0.075903504 -0.42014398 -0.56491122 0.75734469 -379.17165 0 546800 -379.17165 -379.17165 0.27305331 0.44212048 0.18495499 0.19208448 -379.17165 0 546900 -379.17165 -379.17165 -0.0031733826 -0.00021390429 -0.0023169251 -0.0069893184 -379.17165 0 547000 -379.17165 -379.17165 -1.0765052e-05 -2.1538636e-05 -3.8261198e-05 2.7504677e-05 -379.17165 0 547100 -379.17165 -379.17165 -9.3910561e-08 -4.9591356e-08 -1.2138962e-07 -1.1075071e-07 -379.17165 0 547180 -379.17165 -379.17165 -1.1657041e-09 -5.9355267e-09 -3.1944323e-09 5.6328468e-09 -379.17165 0 Loop time of 7.78457 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.169711391 -379.171648268 -379.171648268 Force two-norm initial, final = 0.834161 9.05177e-12 Force max component initial, final = 0.598074 5.24138e-12 Final line search alpha, max atom move = 1 5.24138e-12 Iterations, force evaluations = 879 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5204 | 6.5204 | 6.5204 | 0.0 | 83.76 Neigh | 0.39437 | 0.39437 | 0.39437 | 0.0 | 5.07 Comm | 0.18539 | 0.18539 | 0.18539 | 0.0 | 2.38 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.02 Other | | 0.6822 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 547180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547180 -379.10058 -379.10058 158.08759 -324.16663 208.24985 590.17955 -379.10058 0 547200 -379.10164 -379.10164 -17.40627 -80.059671 91.31 -63.469139 -379.10164 0 547300 -379.10187 -379.10187 -3.231636 -2.1229394 -1.9705028 -5.6014659 -379.10187 0 547400 -379.10188 -379.10188 -0.52498604 0.11967974 -0.71788661 -0.97675125 -379.10188 0 547500 -379.10188 -379.10188 -0.21950097 -0.95435485 0.0070469853 0.28880496 -379.10188 0 547600 -379.10188 -379.10188 0.063001373 0.050344815 0.068369058 0.070290247 -379.10188 0 547676 -379.10188 -379.10188 -0.028058014 -0.0094370249 -0.013586593 -0.061150425 -379.10188 0 Loop time of 4.61938 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 = -379.100582864 -379.101879321 -379.101879321 Force two-norm initial, final = 0.650012 5.71469e-05 Force max component initial, final = 0.521018 5.39817e-05 Final line search alpha, max atom move = 1 5.39817e-05 Iterations, force evaluations = 496 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7486 | 3.7486 | 3.7486 | 0.0 | 81.15 Neigh | 0.45676 | 0.45676 | 0.45676 | 0.0 | 9.89 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 3.20 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.02 Other | | 0.2648 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 547676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547676 -379.0469 -379.0469 56.890985 -413.72248 98.60912 485.78631 -379.0469 0 547700 -379.04756 -379.04756 -17.986783 -16.279737 -17.953439 -19.727175 -379.04756 0 547800 -379.04768 -379.04768 1.0720798 -0.18914669 0.86986119 2.535525 -379.04768 0 547900 -379.04768 -379.04768 -0.99138466 -0.28069562 -1.3924383 -1.30102 -379.04768 0 548000 -379.04768 -379.04768 0.013394766 -0.020801819 -0.078807882 0.139794 -379.04768 0 548100 -379.04768 -379.04768 9.9963775e-06 -0.00047904907 0.00032517483 0.00018386337 -379.04768 0 548200 -379.04768 -379.04768 -5.3222471e-07 -5.6287097e-07 -6.1208491e-07 -4.2171824e-07 -379.04768 0 548257 -379.04768 -379.04768 2.33735e-08 -1.112074e-07 8.3350933e-08 9.7976968e-08 -379.04768 0 Loop time of 5.10342 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.046902474 -379.04768308 -379.04768308 Force two-norm initial, final = 0.586666 1.56117e-10 Force max component initial, final = 0.428916 9.82115e-11 Final line search alpha, max atom move = 1 9.82115e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3267 | 4.3267 | 4.3267 | 0.0 | 84.78 Neigh | 0.26981 | 0.26981 | 0.26981 | 0.0 | 5.29 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 1.98 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.017539 | 0.017539 | 0.017539 | 0.0 | 0.34 Other | | 0.3879 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 548257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548257 -379.01083 -379.01083 71.201695 -221.75781 100.62832 334.73458 -379.01083 0 548300 -379.01117 -379.01117 8.535568 35.658895 -8.2153968 -1.8367944 -379.01117 0 548400 -379.01119 -379.01119 -1.4023039 -1.8044813 -4.5727723 2.1703419 -379.01119 0 548500 -379.0112 -379.0112 -1.1788261 -0.38199335 -2.6352115 -0.51927339 -379.0112 0 548600 -379.0112 -379.0112 0.15170822 0.39770169 0.174698 -0.11727503 -379.0112 0 548691 -379.0112 -379.0112 -0.022153563 -0.018559489 -0.028061252 -0.019839948 -379.0112 0 Loop time of 3.85004 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 = -379.010832653 -379.011197299 -379.011197299 Force two-norm initial, final = 0.377595 4.68506e-05 Force max component initial, final = 0.295565 2.47779e-05 Final line search alpha, max atom move = 1 2.47779e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2072 | 3.2072 | 3.2072 | 0.0 | 83.30 Neigh | 0.22049 | 0.22049 | 0.22049 | 0.0 | 5.73 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 4.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.02 Other | | 0.2634 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 548691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548691 -378.9935 -378.9935 36.443371 -88.754597 46.025288 152.05942 -378.9935 0 548700 -378.99355 -378.99355 -10.679958 -38.138118 -55.408464 61.506708 -378.99355 0 548800 -378.99358 -378.99358 -2.8754461 -4.3054507 -2.8854993 -1.4353882 -378.99358 0 548900 -378.99358 -378.99358 1.4129006 1.948968 1.0990066 1.1907271 -378.99358 0 549000 -378.99358 -378.99358 -0.37339953 -0.8023307 -0.30096522 -0.016902672 -378.99358 0 549100 -378.99358 -378.99358 -0.06227741 -0.032605824 -0.046923006 -0.1073034 -378.99358 0 549200 -378.99358 -378.99358 -0.0076910034 -0.009313157 -0.0092139865 -0.0045458667 -378.99358 0 549300 -378.99358 -378.99358 -2.9831729e-06 1.8381179e-05 -3.200344e-05 4.6727424e-06 -378.99358 0 549400 -378.99358 -378.99358 -2.7625875e-07 -8.9511925e-07 2.6233715e-07 -1.9599416e-07 -378.99358 0 549500 -378.99358 -378.99358 1.9808471e-08 5.9066104e-08 -4.9494131e-08 4.985344e-08 -378.99358 0 549565 -378.99358 -378.99358 1.5007936e-09 1.1170703e-09 1.1177363e-09 2.2675743e-09 -378.99358 0 Loop time of 7.44365 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 = -378.993501886 -378.993580881 -378.993580881 Force two-norm initial, final = 0.166515 7.43299e-12 Force max component initial, final = 0.134274 2.00232e-12 Final line search alpha, max atom move = 1 2.00232e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5767 | 6.5767 | 6.5767 | 0.0 | 88.35 Neigh | 0.09834 | 0.09834 | 0.09834 | 0.0 | 1.32 Comm | 0.2992 | 0.2992 | 0.2992 | 0.0 | 4.02 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.01 Modify | 0.01832 | 0.01832 | 0.01832 | 0.0 | 0.25 Other | | 0.4507 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 549565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549565 -378.99683 -378.99683 -98.313879 -67.42804 -68.010851 -159.50274 -378.99683 0 549600 -378.9969 -378.9969 4.2970561 13.234223 13.450541 -13.793595 -378.9969 0 549700 -378.99692 -378.99692 2.6734906 4.7540756 -3.1282586 6.3946547 -378.99692 0 549800 -378.99692 -378.99692 0.18097001 1.1281746 0.50357178 -1.0888363 -378.99692 0 549900 -378.99693 -378.99693 -0.042741469 -0.74909036 -1.000386 1.621252 -378.99693 0 550000 -378.99693 -378.99693 -0.03430827 0.14045193 -0.033310832 -0.2100659 -378.99693 0 550100 -378.99693 -378.99693 -0.37142804 -0.058197963 -0.42386063 -0.63222553 -378.99693 0 550200 -378.99693 -378.99693 -0.11942239 -0.16754079 -0.17131773 -0.019408653 -378.99693 0 550300 -378.99693 -378.99693 -0.072591636 -0.065016796 -0.065823044 -0.086935068 -378.99693 0 550301 -378.99693 -378.99693 0.012212004 0.014265879 0.0079044227 0.014465709 -378.99693 0 Loop time of 6.53233 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 = -378.996829172 -378.996925514 -378.996925514 Force two-norm initial, final = 0.167893 5.00808e-05 Force max component initial, final = 0.140852 1.27738e-05 Final line search alpha, max atom move = 1 1.27738e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3258 | 5.3258 | 5.3258 | 0.0 | 81.53 Neigh | 0.34546 | 0.34546 | 0.34546 | 0.0 | 5.29 Comm | 0.20971 | 0.20971 | 0.20971 | 0.0 | 3.21 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.03 Other | | 0.6493 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 80 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 : 550301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550301 -379.02134 -379.02134 -139.27204 60.567734 -125.19183 -353.19204 -379.02134 0 550400 -379.02164 -379.02164 -5.3399764 -14.324846 -10.204646 8.5095624 -379.02164 0 550500 -379.02164 -379.02164 3.8759996 5.9195447 1.8201159 3.8883383 -379.02164 0 550600 -379.02164 -379.02164 0.38998317 0.57509394 -0.033637557 0.62849311 -379.02164 0 550700 -379.02164 -379.02164 0.062438982 0.02406205 0.12656363 0.036691266 -379.02164 0 550800 -379.02164 -379.02164 -0.00015585973 -0.00014599591 -0.00016531929 -0.00015626399 -379.02164 0 550806 -379.02164 -379.02164 1.7797492e-05 1.2615371e-05 -9.8185728e-05 0.00013896283 -379.02164 0 Loop time of 4.54645 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.021339669 -379.021642343 -379.021642343 Force two-norm initial, final = 0.343909 3.67976e-07 Force max component initial, final = 0.311868 1.22703e-07 Final line search alpha, max atom move = 1 1.22703e-07 Iterations, force evaluations = 505 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6696 | 3.6696 | 3.6696 | 0.0 | 80.71 Neigh | 0.31941 | 0.31941 | 0.31941 | 0.0 | 7.03 Comm | 0.1996 | 0.1996 | 0.1996 | 0.0 | 4.39 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.03 Other | | 0.3565 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550806 -379.06538 -379.06538 -57.355136 327.74614 -94.381728 -405.42982 -379.06538 0 550900 -379.06598 -379.06598 -3.6576092 -3.4496512 -3.5189165 -4.00426 -379.06598 0 551000 -379.06602 -379.06602 -8.8353694 -7.3762693 -9.3577959 -9.7720431 -379.06602 0 551100 -379.06602 -379.06602 -1.1885628 -4.1576805 -1.9316547 2.5236468 -379.06602 0 551200 -379.06603 -379.06603 0.6406082 0.31744832 0.89262419 0.71175209 -379.06603 0 551300 -379.06603 -379.06603 0.18952206 -0.285862 0.22410664 0.63032154 -379.06603 0 551400 -379.06603 -379.06603 -0.032374939 -0.015799292 -0.058069974 -0.02325555 -379.06603 0 551446 -379.06603 -379.06603 -0.0010558482 -0.0082453796 0.0016080333 0.0034698019 -379.06603 0 Loop time of 5.85235 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.065384512 -379.066026263 -379.066026263 Force two-norm initial, final = 0.48187 8.20126e-06 Force max component initial, final = 0.357953 7.27796e-06 Final line search alpha, max atom move = 1 7.27796e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7958 | 4.7958 | 4.7958 | 0.0 | 81.95 Neigh | 0.54308 | 0.54308 | 0.54308 | 0.0 | 9.28 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 3.31 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.03 Other | | 0.3179 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 96 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 : 551446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551446 -379.12706 -379.12706 -114.01337 373.84504 -148.85283 -567.03233 -379.12706 0 551500 -379.1281 -379.1281 -16.030157 -10.404321 8.9206109 -46.606761 -379.1281 0 551600 -379.12814 -379.12814 0.62269651 0.39320541 0.36346817 1.111416 -379.12814 0 551700 -379.12814 -379.12814 -0.018481266 -0.12532829 -0.0056545024 0.075538991 -379.12814 0 551800 -379.12814 -379.12814 -0.0038801276 -0.004296339 -0.0041377387 -0.0032063052 -379.12814 0 551900 -379.12814 -379.12814 -8.9322701e-06 -2.8725092e-05 3.0807346e-06 -1.1524529e-06 -379.12814 0 552000 -379.12814 -379.12814 -5.3716871e-09 2.4982721e-09 -2.886865e-08 1.0255317e-08 -379.12814 0 552100 -379.12814 -379.12814 -3.6751634e-08 -4.5952916e-08 -6.780142e-08 3.4994353e-09 -379.12814 0 552112 -379.12814 -379.12814 -5.0441686e-09 3.9678145e-08 1.5055609e-08 -6.986626e-08 -379.12814 0 Loop time of 5.98283 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.127057543 -379.128142184 -379.128142184 Force two-norm initial, final = 0.6348 7.23562e-11 Force max component initial, final = 0.500576 6.16833e-11 Final line search alpha, max atom move = 1 6.16833e-11 Iterations, force evaluations = 666 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8126 | 4.8126 | 4.8126 | 0.0 | 80.44 Neigh | 0.44592 | 0.44592 | 0.44592 | 0.0 | 7.45 Comm | 0.18953 | 0.18953 | 0.18953 | 0.0 | 3.17 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.34 Modify | 0.017806 | 0.017806 | 0.017806 | 0.0 | 0.30 Other | | 0.4964 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 552112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552112 -379.20279 -379.20279 -282.36155 346.76387 -252.14698 -941.70155 -379.20279 0 552200 -379.2048 -379.2048 42.679844 39.909609 5.8966709 82.23325 -379.2048 0 552300 -379.20495 -379.20495 -1.4902151 -0.074056723 -1.9187592 -2.4778294 -379.20495 0 552400 -379.20495 -379.20495 3.8850929 5.6949631 3.0815499 2.8787659 -379.20495 0 552500 -379.20495 -379.20495 0.12660972 0.82886384 -0.69224703 0.24321236 -379.20495 0 552600 -379.20495 -379.20495 0.0052720941 -0.029306721 0.023019812 0.022103191 -379.20495 0 552700 -379.20495 -379.20495 0.00096571494 0.00059534742 -0.002253341 0.0045551384 -379.20495 0 552794 -379.20495 -379.20495 0.00031026253 9.9527399e-05 0.00037283182 0.00045842838 -379.20495 0 Loop time of 6.3948 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 = -379.202785573 -379.20495128 -379.20495128 Force two-norm initial, final = 0.93667 5.3331e-07 Force max component initial, final = 0.831247 4.0469e-07 Final line search alpha, max atom move = 1 4.0469e-07 Iterations, force evaluations = 682 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8255 | 4.8255 | 4.8255 | 0.0 | 75.46 Neigh | 0.68239 | 0.68239 | 0.68239 | 0.0 | 10.67 Comm | 0.30448 | 0.30448 | 0.30448 | 0.0 | 4.76 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.02 Other | | 0.5806 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 136 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 : 552794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552794 -379.28864 -379.28864 -156.58659 541.74396 -251.92576 -759.57798 -379.28864 0 552800 -379.28989 -379.28989 -367.45748 -345.84421 -392.71644 -363.81179 -379.28989 0 552900 -379.29062 -379.29062 -8.1669673 1.285523 -7.9579576 -17.828467 -379.29062 0 553000 -379.29065 -379.29065 7.1212188 4.32128 7.5738082 9.4685683 -379.29065 0 553100 -379.29065 -379.29065 0.29180226 0.79824991 0.6003809 -0.52322402 -379.29065 0 553200 -379.29065 -379.29065 0.26809074 0.34853838 0.2325574 0.22317643 -379.29065 0 553300 -379.29065 -379.29065 0.15734536 0.23096512 0.13173294 0.10933802 -379.29065 0 553400 -379.29065 -379.29065 0.15228604 0.072861549 -0.060888365 0.44488493 -379.29065 0 553500 -379.29065 -379.29065 0.087655137 0.090576171 0.086115411 0.08627383 -379.29065 0 553600 -379.29065 -379.29065 3.2559874e-05 -0.00059405924 0.00064091196 5.0826905e-05 -379.29065 0 553628 -379.29065 -379.29065 -2.4338404e-06 -6.082722e-07 -5.1306725e-07 -6.1801817e-06 -379.29065 0 Loop time of 7.56174 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.288638336 -379.290650897 -379.290650897 Force two-norm initial, final = 0.879902 2.96658e-08 Force max component initial, final = 0.670327 8.0689e-09 Final line search alpha, max atom move = 1 8.0689e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1598 | 6.1598 | 6.1598 | 0.0 | 81.46 Neigh | 0.57471 | 0.57471 | 0.57471 | 0.0 | 7.60 Comm | 0.202 | 0.202 | 0.202 | 0.0 | 2.67 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.01 Modify | 0.018092 | 0.018092 | 0.018092 | 0.0 | 0.24 Other | | 0.6067 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 134 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 : 553628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553628 -379.3763 -379.3763 -112.25373 647.77107 -271.11718 -713.41509 -379.3763 0 553700 -379.37815 -379.37815 35.719205 72.721521 49.055732 -14.619639 -379.37815 0 553800 -379.37826 -379.37826 11.044867 17.8886 21.360176 -6.1141762 -379.37826 0 553900 -379.37827 -379.37827 -0.49714693 -0.74784701 0.83386519 -1.577459 -379.37827 0 554000 -379.37827 -379.37827 0.0012133224 -0.029233017 -0.025353503 0.058226488 -379.37827 0 554100 -379.37827 -379.37827 0.00019954243 0.00041591177 -4.3914072e-05 0.0002266296 -379.37827 0 554200 -379.37827 -379.37827 -2.7938809e-05 -0.00026836755 0.00014027352 4.4277601e-05 -379.37827 0 554300 -379.37827 -379.37827 -1.8263872e-07 1.0302423e-06 -7.1034353e-07 -8.678149e-07 -379.37827 0 554400 -379.37827 -379.37827 -6.6666872e-10 2.5754433e-08 -1.5542915e-08 -1.2211524e-08 -379.37827 0 554418 -379.37827 -379.37827 -7.6684543e-09 1.1805608e-08 -1.8598101e-08 -1.621287e-08 -379.37827 0 Loop time of 7.68665 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.376303663 -379.378272722 -379.378272722 Force two-norm initial, final = 0.909304 3.12005e-11 Force max component initial, final = 0.629501 1.64118e-11 Final line search alpha, max atom move = 1 1.64118e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7395 | 5.7395 | 5.7395 | 0.0 | 74.67 Neigh | 1.0144 | 1.0144 | 1.0144 | 0.0 | 13.20 Comm | 0.30499 | 0.30499 | 0.30499 | 0.0 | 3.97 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 0.02 Other | | 0.6257 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554418 -379.45754 -379.45754 -194.53707 472.81553 -335.29198 -721.13477 -379.45754 0 554500 -379.45936 -379.45936 -27.653514 -14.53898 11.781953 -80.203516 -379.45936 0 554600 -379.45942 -379.45942 2.3658989 2.3798182 1.3316114 3.3862672 -379.45942 0 554700 -379.45943 -379.45943 0.34230797 -0.30012949 0.35015044 0.97690296 -379.45943 0 554800 -379.45943 -379.45943 0.22943783 0.27867206 0.32040498 0.089236432 -379.45943 0 554856 -379.45943 -379.45943 0.00086399107 0.0014520723 0.00078817972 0.00035172122 -379.45943 0 Loop time of 4.63169 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.457544005 -379.459425655 -379.459425655 Force two-norm initial, final = 0.842226 1.04188e-05 Force max component initial, final = 0.636247 2.50923e-06 Final line search alpha, max atom move = 1 2.50923e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1957 | 3.1957 | 3.1957 | 0.0 | 69.00 Neigh | 0.9297 | 0.9297 | 0.9297 | 0.0 | 20.07 Comm | 0.21849 | 0.21849 | 0.21849 | 0.0 | 4.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.2866 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 202 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554856 -379.5229 -379.5229 -116.22856 542.65789 -328.09663 -563.24694 -379.5229 0 554900 -379.52401 -379.52401 -23.730014 -65.920882 -41.472624 36.203462 -379.52401 0 555000 -379.52412 -379.52412 -7.9250116 -11.616016 -24.285765 12.126746 -379.52412 0 555100 -379.52414 -379.52414 0.012114835 -0.12958464 0.35287288 -0.18694373 -379.52414 0 555200 -379.52414 -379.52414 -0.0048535831 -0.015296717 -0.011157703 0.01189367 -379.52414 0 555300 -379.52414 -379.52414 0.0042472208 0.0039733648 0.0055075027 0.003260795 -379.52414 0 555400 -379.52414 -379.52414 0.0008825256 0.0020122502 0.00030089294 0.0003344337 -379.52414 0 555500 -379.52414 -379.52414 1.6034348e-05 4.6573841e-05 -3.8040828e-05 3.9570032e-05 -379.52414 0 555600 -379.52414 -379.52414 1.479615e-07 -1.6550151e-06 -1.5673771e-06 3.6662767e-06 -379.52414 0 555642 -379.52414 -379.52414 3.532819e-10 8.1362027e-09 3.7454491e-09 -1.0821806e-08 -379.52414 0 Loop time of 7.62492 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522902857 -379.524136201 -379.524136201 Force two-norm initial, final = 0.766012 2.31123e-11 Force max component initial, final = 0.496866 9.54748e-12 Final line search alpha, max atom move = 1 9.54748e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6145 | 5.6145 | 5.6145 | 0.0 | 73.63 Neigh | 1.0469 | 1.0469 | 1.0469 | 0.0 | 13.73 Comm | 0.19008 | 0.19008 | 0.19008 | 0.0 | 2.49 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.02 Other | | 0.7712 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 226 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555642 -379.56247 -379.56247 -92.224154 416.16462 -300.23822 -392.59886 -379.56247 0 555700 -379.56299 -379.56299 -7.367672 3.2661461 1.0638492 -26.433011 -379.56299 0 555800 -379.56303 -379.56303 0.29559185 2.0129001 -0.1949519 -0.93117266 -379.56303 0 555900 -379.56304 -379.56304 -0.055125204 0.052725342 -0.0069518106 -0.21114914 -379.56304 0 556000 -379.56304 -379.56304 -0.12130771 -0.22760807 0.003377916 -0.13969299 -379.56304 0 556100 -379.56304 -379.56304 -0.00035345024 -0.0015658902 0.00029401311 0.00021152632 -379.56304 0 556200 -379.56304 -379.56304 -1.1167486e-06 1.2104676e-06 -3.1907234e-06 -1.3699899e-06 -379.56304 0 556300 -379.56304 -379.56304 2.0848037e-10 -4.6024692e-09 -5.3031091e-08 5.8259001e-08 -379.56304 0 556386 -379.56304 -379.56304 -8.4601447e-10 -8.6815329e-12 6.6620439e-10 -3.1955663e-09 -379.56304 0 Loop time of 6.94584 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.562469485 -379.563035554 -379.563035554 Force two-norm initial, final = 0.579479 4.02742e-12 Force max component initial, final = 0.367082 2.81888e-12 Final line search alpha, max atom move = 1 2.81888e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3905 | 5.3905 | 5.3905 | 0.0 | 77.61 Neigh | 0.73369 | 0.73369 | 0.73369 | 0.0 | 10.56 Comm | 0.23125 | 0.23125 | 0.23125 | 0.0 | 3.33 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.02 Other | | 0.5884 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 160 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556386 -379.56981 -379.56981 12.447399 380.29535 -246.4678 -96.485353 -379.56981 0 556400 -379.56991 -379.56991 -36.456113 -42.436791 -48.524903 -18.406644 -379.56991 0 556500 -379.56992 -379.56992 -1.8793268 1.2590713 1.0953686 -7.9924202 -379.56992 0 556600 -379.56993 -379.56993 0.16323358 0.99718206 -0.06027934 -0.44720197 -379.56993 0 556700 -379.56993 -379.56993 0.037773269 -0.050140116 0.046073956 0.11738597 -379.56993 0 556800 -379.56993 -379.56993 1.8089405e-07 1.080591e-07 3.9945465e-07 3.5168391e-08 -379.56993 0 556806 -379.56993 -379.56993 0.00033461728 0.00034337446 0.0003439291 0.00031654827 -379.56993 0 Loop time of 3.62252 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.569809793 -379.569927072 -379.569927072 Force two-norm initial, final = 0.409964 5.11712e-07 Force max component initial, final = 0.335419 3.03394e-07 Final line search alpha, max atom move = 1 3.03394e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1863 | 3.1863 | 3.1863 | 0.0 | 87.96 Neigh | 0.092716 | 0.092716 | 0.092716 | 0.0 | 2.56 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 2.94 Output | 0.016509 | 0.016509 | 0.016509 | 0.0 | 0.46 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.03 Other | | 0.2197 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 556806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556806 -379.54078 -379.54078 76.377096 189.72517 -270.22509 309.63121 -379.54078 0 556900 -379.54112 -379.54112 6.0528748 12.080084 -14.196288 20.274828 -379.54112 0 557000 -379.54113 -379.54113 0.03848123 0.50997359 -0.51044626 0.11591636 -379.54113 0 557100 -379.54113 -379.54113 -0.34265206 -0.60224328 -0.12077095 -0.30494196 -379.54113 0 557200 -379.54113 -379.54113 -0.00078887065 0.01521317 -0.016199053 -0.0013807295 -379.54113 0 557212 -379.54113 -379.54113 -0.0050457662 0.0047583041 0.0016607876 -0.02155639 -379.54113 0 Loop time of 3.59087 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.540782729 -379.541132999 -379.541132999 Force two-norm initial, final = 0.407874 2.00463e-05 Force max component initial, final = 0.273095 1.90118e-05 Final line search alpha, max atom move = 1 1.90118e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9762 | 2.9762 | 2.9762 | 0.0 | 82.88 Neigh | 0.14214 | 0.14214 | 0.14214 | 0.0 | 3.96 Comm | 0.1804 | 0.1804 | 0.1804 | 0.0 | 5.02 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.03 Other | | 0.291 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 557212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557212 -379.47494 -379.47494 143.10707 11.502555 -223.84307 641.66172 -379.47494 0 557300 -379.47623 -379.47623 10.633571 5.6161687 12.860538 13.424006 -379.47623 0 557400 -379.47625 -379.47625 -1.1443233 -0.41933299 -2.6818673 -0.33176949 -379.47625 0 557500 -379.47625 -379.47625 0.27975691 0.062452869 -0.74993989 1.5267578 -379.47625 0 557600 -379.47625 -379.47625 0.3262387 1.3117666 -1.0241413 0.69109084 -379.47625 0 557700 -379.47625 -379.47625 -0.0033653498 -0.0046968764 0.0025398889 -0.0079390619 -379.47625 0 557800 -379.47625 -379.47625 -0.00021977915 0.002170064 -0.00081283747 -0.0020165639 -379.47625 0 557900 -379.47625 -379.47625 -1.4985372e-05 -1.0372863e-05 -6.0247895e-05 2.5664643e-05 -379.47625 0 558000 -379.47625 -379.47625 2.2667018e-07 3.2056197e-07 1.7119462e-07 1.8825394e-07 -379.47625 0 558039 -379.47625 -379.47625 -3.7876588e-09 -1.9138761e-08 -4.0518063e-09 1.1827591e-08 -379.47625 0 Loop time of 7.34198 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.474936653 -379.476248001 -379.476248001 Force two-norm initial, final = 0.624918 2.08242e-11 Force max component initial, final = 0.565981 1.68837e-11 Final line search alpha, max atom move = 1 1.68837e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9486 | 5.9486 | 5.9486 | 0.0 | 81.02 Neigh | 0.4276 | 0.4276 | 0.4276 | 0.0 | 5.82 Comm | 0.29228 | 0.29228 | 0.29228 | 0.0 | 3.98 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.03 Other | | 0.6712 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 558039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558039 -379.37577 -379.37577 183.10829 -178.03951 -170.95768 898.32205 -379.37577 0 558100 -379.37831 -379.37831 -18.114186 -42.829011 6.7542576 -18.267804 -379.37831 0 558200 -379.37845 -379.37845 -4.6415398 -7.8268123 -8.7945929 2.6967857 -379.37845 0 558300 -379.37847 -379.37847 -6.6613191 -4.0190441 -5.0235819 -10.941331 -379.37847 0 558400 -379.37847 -379.37847 0.11319027 -0.29170592 0.3835623 0.24771442 -379.37847 0 558500 -379.37847 -379.37847 0.014763923 0.01788156 0.015312038 0.011098172 -379.37847 0 558600 -379.37847 -379.37847 1.14054e-05 2.2520019e-05 2.2448247e-05 -1.0752065e-05 -379.37847 0 558604 -379.37847 -379.37847 0.00011175401 3.8951737e-05 0.00020361766 9.2692639e-05 -379.37847 0 Loop time of 5.60182 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.375773125 -379.378470001 -379.378470001 Force two-norm initial, final = 0.862346 2.04544e-07 Force max component initial, final = 0.792459 1.79655e-07 Final line search alpha, max atom move = 1 1.79655e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0974 | 4.0974 | 4.0974 | 0.0 | 73.14 Neigh | 0.73058 | 0.73058 | 0.73058 | 0.0 | 13.04 Comm | 0.2801 | 0.2801 | 0.2801 | 0.0 | 5.00 Output | 0.016547 | 0.016547 | 0.016547 | 0.0 | 0.30 Modify | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.38 Other | | 0.4557 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558604 -379.25046 -379.25046 236.45016 -319.61481 -119.17395 1148.1392 -379.25046 0 558700 -379.25514 -379.25514 -2.2322155 5.4573381 -13.79351 1.6395257 -379.25514 0 558800 -379.25518 -379.25518 -0.44436919 0.53809646 -0.17560503 -1.695599 -379.25518 0 558900 -379.25518 -379.25518 -0.014504607 -0.97848341 -1.0183255 1.9532951 -379.25518 0 559000 -379.25518 -379.25518 -0.020457696 -0.037641828 -0.009209725 -0.014521535 -379.25518 0 559100 -379.25518 -379.25518 0.0036913715 0.0035279235 0.0011187472 0.006427444 -379.25518 0 559200 -379.25518 -379.25518 -0.00031711292 -0.00014873044 -0.00032055037 -0.00048205795 -379.25518 0 559300 -379.25518 -379.25518 8.2152229e-05 5.7785727e-05 3.0657156e-05 0.0001580138 -379.25518 0 559400 -379.25518 -379.25518 -6.8159627e-09 -6.6251676e-09 -1.1002844e-08 -2.8198764e-09 -379.25518 0 559474 -379.25518 -379.25518 -6.5429029e-09 -1.9362966e-09 -9.2847261e-09 -8.4076861e-09 -379.25518 0 Loop time of 7.72156 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.250455019 -379.255177032 -379.255177032 Force two-norm initial, final = 1.10706 1.59804e-11 Force max component initial, final = 1.01299 8.19382e-12 Final line search alpha, max atom move = 1 8.19382e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2705 | 6.2705 | 6.2705 | 0.0 | 81.21 Neigh | 0.45985 | 0.45985 | 0.45985 | 0.0 | 5.96 Comm | 0.34424 | 0.34424 | 0.34424 | 0.0 | 4.46 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.02 Other | | 0.6447 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 105 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 : 559474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559474 -379.11153 -379.11153 362.0236 -313.99151 -16.613688 1416.676 -379.11153 0 559500 -379.11687 -379.11687 -18.844942 -19.887064 -60.426554 23.778791 -379.11687 0 559600 -379.11753 -379.11753 46.318768 37.218291 44.087126 57.650887 -379.11753 0 559700 -379.11757 -379.11757 -0.32464541 0.29675136 -0.19562883 -1.0750588 -379.11757 0 559800 -379.11757 -379.11757 -0.27521495 -0.039090199 0.013370444 -0.7999251 -379.11757 0 559900 -379.11757 -379.11757 0.5543552 0.37566908 2.1390163 -0.85161982 -379.11757 0 560000 -379.11757 -379.11757 -0.033176259 -0.019567132 -0.064576909 -0.015384734 -379.11757 0 560100 -379.11757 -379.11757 0.054473519 0.046243825 0.078801566 0.038375164 -379.11757 0 560200 -379.11757 -379.11757 -0.0032984225 -0.010516563 -0.011003852 0.011625148 -379.11757 0 560300 -379.11757 -379.11757 -4.13787e-05 -6.2221266e-05 -1.8629896e-05 -4.3284937e-05 -379.11757 0 560388 -379.11757 -379.11757 6.8729211e-08 4.9691979e-08 8.5512648e-08 7.0983007e-08 -379.11757 0 Loop time of 8.37537 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 = -379.111531106 -379.117574543 -379.117574543 Force two-norm initial, final = 1.33617 1.44899e-10 Force max component initial, final = 1.25022 7.54886e-11 Final line search alpha, max atom move = 1 7.54886e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5595 | 6.5595 | 6.5595 | 0.0 | 78.32 Neigh | 0.78516 | 0.78516 | 0.78516 | 0.0 | 9.37 Comm | 0.37163 | 0.37163 | 0.37163 | 0.0 | 4.44 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.22 Other | | 0.6403 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 162 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 : 560388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560388 -378.97009 -378.97009 369.94313 -381.32504 16.863541 1474.2909 -378.97009 0 560400 -378.97503 -378.97503 237.14049 568.47341 -154.31881 297.26686 -378.97503 0 560500 -378.97625 -378.97625 -14.318309 15.953463 -21.721643 -37.186747 -378.97625 0 560600 -378.97635 -378.97635 0.29937796 -0.65704422 -0.11808933 1.6732674 -378.97635 0 560700 -378.97635 -378.97635 -2.5678792 -2.8591772 -2.4011545 -2.443306 -378.97635 0 560800 -378.97635 -378.97635 -0.25236979 -0.28829478 -0.13886588 -0.3299487 -378.97635 0 560900 -378.97635 -378.97635 -0.0015447859 -0.00056819851 0.0049478863 -0.0090140455 -378.97635 0 561000 -378.97635 -378.97635 -0.00062806796 -0.00080572484 9.3798965e-06 -0.0010878589 -378.97635 0 561100 -378.97635 -378.97635 1.4734494e-05 1.413554e-05 1.5243271e-05 1.4824671e-05 -378.97635 0 561175 -378.97635 -378.97635 2.4778198e-08 3.2146636e-08 3.0756794e-08 1.1431164e-08 -378.97635 0 Loop time of 7.20847 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.970091875 -378.976349101 -378.976349101 Force two-norm initial, final = 1.40163 4.41841e-11 Force max component initial, final = 1.30153 2.83949e-11 Final line search alpha, max atom move = 1 2.83949e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8691 | 5.8691 | 5.8691 | 0.0 | 81.42 Neigh | 0.64999 | 0.64999 | 0.64999 | 0.0 | 9.02 Comm | 0.21687 | 0.21687 | 0.21687 | 0.0 | 3.01 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.03 Other | | 0.4703 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561175 -378.92395 -378.92395 100.87838 -4.581888 -173.16546 480.38248 -378.92395 0 561200 -378.92457 -378.92457 157.76013 133.30495 93.441468 246.53398 -378.92457 0 561300 -378.92466 -378.92466 -8.8161031 -10.805094 -7.1945906 -8.4486245 -378.92466 0 561400 -378.92466 -378.92466 0.32398248 0.18340694 0.27962879 0.50891172 -378.92466 0 561500 -378.92466 -378.92466 0.0079732766 -0.0093648316 0.035463855 -0.0021791936 -378.92466 0 561600 -378.92466 -378.92466 1.5407796e-06 -8.5577111e-05 9.1443587e-05 -1.2441377e-06 -378.92466 0 561700 -378.92466 -378.92466 6.1710407e-09 3.5679668e-09 -1.4579066e-09 1.6403062e-08 -378.92466 0 Loop time of 4.59178 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.92394915 -378.92465753 -378.92465753 Force two-norm initial, final = 0.470556 2.74915e-11 Force max component initial, final = 0.424223 1.44846e-11 Final line search alpha, max atom move = 1 1.44846e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9093 | 3.9093 | 3.9093 | 0.0 | 85.14 Neigh | 0.22461 | 0.22461 | 0.22461 | 0.0 | 4.89 Comm | 0.14667 | 0.14667 | 0.14667 | 0.0 | 3.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.03 Other | | 0.3098 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 561700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561700 -378.77464 -378.77464 283.18228 -511.81814 -48.726958 1410.0919 -378.77464 0 561800 -378.7805 -378.7805 -11.151856 -27.344879 10.408036 -16.518726 -378.7805 0 561900 -378.78056 -378.78056 -1.4136862 1.3867526 0.588304 -6.2161151 -378.78056 0 562000 -378.78056 -378.78056 0.10890827 2.0625045 -1.7690605 0.033280839 -378.78056 0 562100 -378.78057 -378.78057 -0.57129616 0.35254715 -0.79509168 -1.2713439 -378.78057 0 562200 -378.78057 -378.78057 -0.039350639 -0.075204928 -0.020351846 -0.022495143 -378.78057 0 562300 -378.78057 -378.78057 -0.0071197081 -0.01031018 -0.0014865873 -0.0095623574 -378.78057 0 562400 -378.78057 -378.78057 -0.0070981825 -0.0067017195 -0.015247019 0.00065419125 -378.78057 0 562500 -378.78057 -378.78057 4.2620511e-07 2.6006788e-07 2.8814953e-07 7.3039792e-07 -378.78057 0 562600 -378.78057 -378.78057 -1.8974272e-09 -4.9055793e-09 -2.8937031e-09 2.1070007e-09 -378.78057 0 562612 -378.78057 -378.78057 -3.7589977e-09 -6.7704291e-09 -1.4508044e-09 -3.0557595e-09 -378.78057 0 Loop time of 8.24096 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.77463775 -378.780565184 -378.780565184 Force two-norm initial, final = 1.38382 9.78618e-12 Force max component initial, final = 1.24536 5.98251e-12 Final line search alpha, max atom move = 1 5.98251e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5001 | 6.5001 | 6.5001 | 0.0 | 78.88 Neigh | 0.55674 | 0.55674 | 0.55674 | 0.0 | 6.76 Comm | 0.41933 | 0.41933 | 0.41933 | 0.0 | 5.09 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.03 Other | | 0.7623 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 142 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 : 562612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562612 -378.6412 -378.6412 313.65002 -385.60371 -16.729144 1343.2829 -378.6412 0 562700 -378.64626 -378.64626 66.869371 104.31969 79.799076 16.489346 -378.64626 0 562800 -378.64643 -378.64643 4.6839454 2.7519806 11.717112 -0.41725672 -378.64643 0 562900 -378.64643 -378.64643 -1.7478029 -1.0689773 -3.5817358 -0.59269568 -378.64643 0 563000 -378.64643 -378.64643 -0.12817827 -0.16697345 -0.18494954 -0.032611835 -378.64643 0 563029 -378.64643 -378.64643 0.017151358 0.03136656 0.0018278609 0.018259655 -378.64643 0 Loop time of 4.09835 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.641204535 -378.646428022 -378.646428022 Force two-norm initial, final = 1.29006 3.2823e-05 Force max component initial, final = 1.18666 2.77222e-05 Final line search alpha, max atom move = 1 2.77222e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.106 | 3.106 | 3.106 | 0.0 | 75.79 Neigh | 0.574 | 0.574 | 0.574 | 0.0 | 14.01 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 2.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.017254 | 0.017254 | 0.017254 | 0.0 | 0.42 Other | | 0.2866 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 130 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 : 563029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563029 -378.5234 -378.5234 237.46237 -466.23909 -9.66519 1188.2914 -378.5234 0 563100 -378.52734 -378.52734 -20.837046 -5.069136 -24.499585 -32.942417 -378.52734 0 563200 -378.52745 -378.52745 -0.63863661 -0.43551189 -2.4157169 0.93531897 -378.52745 0 563300 -378.52746 -378.52746 -0.041593683 -0.12571941 0.0038966813 -0.0029583164 -378.52746 0 563400 -378.52746 -378.52746 -0.040889048 0.027130395 -0.027698945 -0.12209859 -378.52746 0 563500 -378.52746 -378.52746 0.00024232606 0.005696828 0.0026012261 -0.0075710759 -378.52746 0 563581 -378.52746 -378.52746 -1.6217026e-06 -0.00011719201 0.00036299812 -0.00025067121 -378.52746 0 Loop time of 5.12232 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.523403581 -378.527457107 -378.527457107 Force two-norm initial, final = 1.17448 5.66387e-07 Force max component initial, final = 1.05004 3.20831e-07 Final line search alpha, max atom move = 1 3.20831e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0737 | 4.0737 | 4.0737 | 0.0 | 79.53 Neigh | 0.47391 | 0.47391 | 0.47391 | 0.0 | 9.25 Comm | 0.20533 | 0.20533 | 0.20533 | 0.0 | 4.01 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.03 Other | | 0.3679 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 563581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563581 -378.4248 -378.4248 223.58522 -344.94592 2.1090349 1013.5926 -378.4248 0 563600 -378.4274 -378.4274 -9.309637 -38.332026 -22.861633 33.264749 -378.4274 0 563700 -378.42795 -378.42795 -17.82127 -8.6842231 -18.845808 -25.933778 -378.42795 0 563800 -378.42796 -378.42796 -0.13984045 -1.4019539 2.1222325 -1.1398 -378.42796 0 563900 -378.42796 -378.42796 -2.121644 -1.1094731 -3.7789415 -1.4765176 -378.42796 0 564000 -378.42796 -378.42796 0.043161268 0.4378734 0.77207431 -1.0804639 -378.42796 0 564100 -378.42796 -378.42796 -0.097732028 -0.032457762 -0.041573759 -0.21916456 -378.42796 0 564200 -378.42796 -378.42796 -0.045221828 -0.05726056 -0.058851292 -0.019553631 -378.42796 0 564300 -378.42796 -378.42796 0.0043032705 0.0048638094 0.0040122757 0.0040337265 -378.42796 0 564400 -378.42796 -378.42796 -2.4255809e-05 5.8853857e-06 1.537537e-05 -9.4028183e-05 -378.42796 0 564436 -378.42796 -378.42796 1.066267e-06 5.7936207e-06 -2.9525619e-06 3.5774223e-07 -378.42796 0 Loop time of 7.70923 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.424800936 -378.427963122 -378.427963122 Force two-norm initial, final = 0.985892 5.80335e-09 Force max component initial, final = 0.895909 5.12307e-09 Final line search alpha, max atom move = 1 5.12307e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2133 | 6.2133 | 6.2133 | 0.0 | 80.60 Neigh | 0.54439 | 0.54439 | 0.54439 | 0.0 | 7.06 Comm | 0.30454 | 0.30454 | 0.30454 | 0.0 | 3.95 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.018276 | 0.018276 | 0.018276 | 0.0 | 0.24 Other | | 0.6284 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564436 -378.34821 -378.34821 227.76307 -284.1046 152.49786 814.89596 -378.34821 0 564500 -378.35022 -378.35022 -5.3903309 -6.4985817 -5.9288702 -3.7435409 -378.35022 0 564600 -378.35032 -378.35032 0.64608828 3.0007266 -2.3708933 1.3084316 -378.35032 0 564700 -378.35033 -378.35033 -0.95887793 -2.1163481 -1.4741075 0.71382181 -378.35033 0 564800 -378.35033 -378.35033 0.13065392 0.056455656 0.18517071 0.15033539 -378.35033 0 564900 -378.35033 -378.35033 -0.10195524 0.34873242 -0.53677942 -0.11781871 -378.35033 0 565000 -378.35033 -378.35033 -0.037115555 -0.35787378 0.29700495 -0.050477835 -378.35033 0 565100 -378.35033 -378.35033 -0.017680122 -0.11125565 -0.0037818209 0.061997107 -378.35033 0 565200 -378.35033 -378.35033 -0.096599851 -0.27480955 -0.099335463 0.084345459 -378.35033 0 565300 -378.35033 -378.35033 -7.9220933e-06 -2.8001984e-05 -2.9431425e-05 3.3667129e-05 -378.35033 0 565343 -378.35033 -378.35033 8.7845406e-06 4.0895904e-05 -1.1977429e-05 -2.5648541e-06 -378.35033 0 Loop time of 7.99237 on 1 procs for 907 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.348210858 -378.350326091 -378.350326091 Force two-norm initial, final = 0.805451 5.87556e-08 Force max component initial, final = 0.720478 3.61712e-08 Final line search alpha, max atom move = 1 3.61712e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5995 | 6.5995 | 6.5995 | 0.0 | 82.57 Neigh | 0.4797 | 0.4797 | 0.4797 | 0.0 | 6.00 Comm | 0.20834 | 0.20834 | 0.20834 | 0.0 | 2.61 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.018238 | 0.018238 | 0.018238 | 0.0 | 0.23 Other | | 0.6862 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 565343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565343 -378.29486 -378.29486 86.069242 -206.86954 35.138415 429.93886 -378.29486 0 565400 -378.29561 -378.29561 -8.7731605 -25.615961 -32.599832 31.896312 -378.29561 0 565500 -378.29564 -378.29564 0.048231247 -0.10703109 0.87337148 -0.62164665 -378.29564 0 565600 -378.29564 -378.29564 0.028834941 0.31106954 0.099902621 -0.32446733 -378.29564 0 565700 -378.29564 -378.29564 -0.0038768805 0.00091536117 0.0072786018 -0.019824604 -378.29564 0 565775 -378.29564 -378.29564 0.0006108124 0.0011248487 0.0022055872 -0.0014979987 -378.29564 0 Loop time of 3.79126 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.294860345 -378.295641206 -378.295641206 Force two-norm initial, final = 0.447759 8.2145e-06 Force max component initial, final = 0.380218 1.9506e-06 Final line search alpha, max atom move = 1 1.9506e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1489 | 3.1489 | 3.1489 | 0.0 | 83.06 Neigh | 0.23741 | 0.23741 | 0.23741 | 0.0 | 6.26 Comm | 0.15752 | 0.15752 | 0.15752 | 0.0 | 4.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.02 Other | | 0.2463 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565775 -378.26399 -378.26399 40.321598 -126.00679 1.6616287 245.30996 -378.26399 0 565800 -378.26421 -378.26421 -11.630715 5.0342755 -30.051278 -9.8751424 -378.26421 0 565900 -378.26424 -378.26424 1.3691397 2.0813724 0.13952538 1.8865214 -378.26424 0 566000 -378.26424 -378.26424 -1.3348492 -1.0981223 -1.3995829 -1.5068424 -378.26424 0 566100 -378.26424 -378.26424 -0.44381066 -0.52585969 -0.3928032 -0.4127691 -378.26424 0 566200 -378.26424 -378.26424 0.01937554 0.035625174 0.017354349 0.0051470956 -378.26424 0 566300 -378.26424 -378.26424 -0.035998868 -0.02941529 -0.04279461 -0.035786705 -378.26424 0 566400 -378.26424 -378.26424 -7.7180961e-06 -0.00013389806 -6.3286374e-05 0.00017403015 -378.26424 0 566500 -378.26424 -378.26424 -1.4606108e-05 -0.00013594092 9.9294238e-05 -7.1716419e-06 -378.26424 0 566553 -378.26424 -378.26424 -1.302447e-08 -8.5450397e-08 -5.5955182e-09 5.1972505e-08 -378.26424 0 Loop time of 6.61591 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 = -378.263988456 -378.264242347 -378.264242347 Force two-norm initial, final = 0.258201 9.79617e-11 Force max component initial, final = 0.216961 7.55823e-11 Final line search alpha, max atom move = 1 7.55823e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5172 | 5.5172 | 5.5172 | 0.0 | 83.39 Neigh | 0.25923 | 0.25923 | 0.25923 | 0.0 | 3.92 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 2.90 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.03 Other | | 0.6453 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 566553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566553 -378.25734 -378.25734 15.350076 19.091761 37.183174 -10.224707 -378.25734 0 566600 -378.25736 -378.25736 -12.709781 -4.0891683 -23.53333 -10.506845 -378.25736 0 566700 -378.25736 -378.25736 -4.180557 -4.5513145 -4.3548893 -3.6354671 -378.25736 0 566800 -378.25736 -378.25736 -0.36514322 -0.89292144 -0.52788206 0.32537383 -378.25736 0 566900 -378.25736 -378.25736 -0.096670717 -0.36990632 -0.12167565 0.20156982 -378.25736 0 567000 -378.25736 -378.25736 -0.17351197 -0.19476601 -0.16345938 -0.16231051 -378.25736 0 567100 -378.25736 -378.25736 0.079352292 0.055732542 0.06006429 0.12226004 -378.25736 0 567200 -378.25736 -378.25736 -0.063663233 -0.02545516 -0.025217268 -0.14031727 -378.25736 0 567300 -378.25736 -378.25736 0.040243762 0.050592928 0.088305558 -0.0181672 -378.25736 0 567351 -378.25736 -378.25736 -8.732403e-06 -1.5718601e-05 -1.5859532e-05 5.3809243e-06 -378.25736 0 Loop time of 6.67366 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 = -378.257341589 -378.257364663 -378.257364663 Force two-norm initial, final = 0.0425625 2.634e-07 Force max component initial, final = 0.0328877 7.13624e-08 Final line search alpha, max atom move = 1 7.13624e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8166 | 5.8166 | 5.8166 | 0.0 | 87.16 Neigh | 0.10009 | 0.10009 | 0.10009 | 0.0 | 1.50 Comm | 0.28131 | 0.28131 | 0.28131 | 0.0 | 4.22 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.03 Other | | 0.4736 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 567351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567351 -378.27512 -378.27512 -9.7991039 129.08865 35.7404 -194.22636 -378.27512 0 567400 -378.27523 -378.27523 -1.4192592 -1.6457429 -1.4283914 -1.1836433 -378.27523 0 567500 -378.27524 -378.27524 1.7026792 -0.081542376 2.0856547 3.1039253 -378.27524 0 567600 -378.27524 -378.27524 -0.080086797 -0.18142553 0.41550636 -0.47434122 -378.27524 0 567700 -378.27524 -378.27524 -0.073473969 -0.045030848 -0.3904245 0.21503344 -378.27524 0 567800 -378.27524 -378.27524 -0.0015621377 -0.013796484 -0.030847338 0.039957409 -378.27524 0 567900 -378.27524 -378.27524 -0.00066526942 -0.00052428469 -0.00071668723 -0.00075483635 -378.27524 0 567902 -378.27524 -378.27524 3.3049289e-05 0.00035067186 -0.00051005133 0.00025852734 -378.27524 0 Loop time of 4.63211 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 = -378.275124618 -378.275237169 -378.275237169 Force two-norm initial, final = 0.215112 6.99524e-07 Force max component initial, final = 0.171791 4.51128e-07 Final line search alpha, max atom move = 1 4.51128e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1972 | 4.1972 | 4.1972 | 0.0 | 90.61 Neigh | 0.13857 | 0.13857 | 0.13857 | 0.0 | 2.99 Comm | 0.080268 | 0.080268 | 0.080268 | 0.0 | 1.73 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.03 Other | | 0.2146 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 567902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567902 -378.31672 -378.31672 -127.48992 110.71188 -3.0300077 -490.15164 -378.31672 0 568000 -378.31735 -378.31735 -2.972582 -3.3853551 -1.8193215 -3.7130695 -378.31735 0 568100 -378.31736 -378.31736 -0.12518063 0.02955576 0.075595334 -0.48069299 -378.31736 0 568200 -378.31736 -378.31736 -0.034449457 -0.35457905 0.053085946 0.19814473 -378.31736 0 568300 -378.31736 -378.31736 -0.030427518 -0.030545222 -0.028760465 -0.031976866 -378.31736 0 568345 -378.31736 -378.31736 3.1496347e-05 -0.00013327591 -8.9311002e-05 0.00031707595 -378.31736 0 Loop time of 4.05547 on 1 procs for 443 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 = -378.316715954 -378.31736216 -378.31736216 Force two-norm initial, final = 0.460959 3.71354e-07 Force max component initial, final = 0.433526 2.80451e-07 Final line search alpha, max atom move = 1 2.80451e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1764 | 3.1764 | 3.1764 | 0.0 | 78.33 Neigh | 0.4331 | 0.4331 | 0.4331 | 0.0 | 10.68 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 3.56 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.02 Other | | 0.3006 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 568345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568345 -378.38225 -378.38225 -197.55442 150.45617 -59.946236 -683.1732 -378.38225 0 568400 -378.38352 -378.38352 -51.380247 -110.9033 -54.000386 10.762942 -378.38352 0 568500 -378.3836 -378.3836 2.193096 1.1361573 6.4806457 -1.0375152 -378.3836 0 568600 -378.3836 -378.3836 -3.6682557 -2.9814962 -6.2555792 -1.7676917 -378.3836 0 568700 -378.3836 -378.3836 -0.49745883 -0.37736967 -0.63989967 -0.47510716 -378.3836 0 568800 -378.3836 -378.3836 -0.40134826 -0.29794796 -0.30140921 -0.6046876 -378.3836 0 568900 -378.3836 -378.3836 0.10734624 0.090456402 0.13065751 0.1009248 -378.3836 0 568931 -378.3836 -378.3836 0.033338171 0.05266194 0.059361739 -0.012009167 -378.3836 0 Loop time of 5.28627 on 1 procs for 586 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.382246687 -378.383604951 -378.383604951 Force two-norm initial, final = 0.647868 7.11805e-05 Force max component initial, final = 0.604174 5.24903e-05 Final line search alpha, max atom move = 1 5.24903e-05 Iterations, force evaluations = 586 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.287 | 4.287 | 4.287 | 0.0 | 81.10 Neigh | 0.38432 | 0.38432 | 0.38432 | 0.0 | 7.27 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 2.96 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.02 Other | | 0.4571 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 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 : 568931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568931 -378.47149 -378.47149 -220.22188 227.77247 -1.4640855 -886.97401 -378.47149 0 569000 -378.47388 -378.47388 -18.466909 -46.098862 -33.341035 24.039171 -378.47388 0 569100 -378.47398 -378.47398 -8.5527962 -8.7739999 -14.067085 -2.8173037 -378.47398 0 569200 -378.47399 -378.47399 0.426044 0.40034546 -0.087247493 0.96503403 -378.47399 0 569300 -378.47399 -378.47399 -1.6344767 -3.2763159 -1.8100411 0.18292703 -378.47399 0 569400 -378.47399 -378.47399 -0.0039255858 0.087265112 0.01546057 -0.11450244 -378.47399 0 569500 -378.47399 -378.47399 0.0013550594 0.0034213817 0.0027510311 -0.0021072347 -378.47399 0 569600 -378.47399 -378.47399 8.8607673e-06 -4.0682849e-05 -1.5381445e-05 8.2646595e-05 -378.47399 0 569665 -378.47399 -378.47399 -1.0057814e-07 1.6138743e-06 2.7572897e-06 -4.6728984e-06 -378.47399 0 Loop time of 6.76449 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.471492235 -378.473991797 -378.473991797 Force two-norm initial, final = 0.844829 7.79679e-09 Force max component initial, final = 0.78426 4.13187e-09 Final line search alpha, max atom move = 1 4.13187e-09 Iterations, force evaluations = 734 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7654 | 5.7654 | 5.7654 | 0.0 | 85.23 Neigh | 0.56934 | 0.56934 | 0.56934 | 0.0 | 8.42 Comm | 0.20038 | 0.20038 | 0.20038 | 0.0 | 2.96 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.02 Other | | 0.2276 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 144 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 : 569665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569665 -378.58295 -378.58295 -238.51321 290.09241 60.527781 -1066.1598 -378.58295 0 569700 -378.58593 -378.58593 -57.135979 -97.681569 -89.02129 15.294921 -378.58593 0 569800 -378.58632 -378.58632 -19.148879 -30.152203 -30.214422 2.9199877 -378.58632 0 569900 -378.58636 -378.58636 -2.3396664 -3.0985304 -2.3023828 -1.6180861 -378.58636 0 570000 -378.58636 -378.58636 0.86446372 0.41534603 1.4503094 0.72773574 -378.58636 0 570100 -378.58636 -378.58636 0.00024968224 0.00037695772 -0.0010359682 0.0014080572 -378.58636 0 570200 -378.58636 -378.58636 0.0014742521 0.00040273778 0.00098084748 0.003039171 -378.58636 0 570300 -378.58636 -378.58636 5.2710512e-06 3.5754637e-06 5.8402181e-06 6.3974717e-06 -378.58636 0 570378 -378.58636 -378.58636 4.4203439e-08 1.8089501e-06 -2.2914575e-06 6.1511778e-07 -378.58636 0 Loop time of 7.37544 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 = -378.582952146 -378.586357217 -378.586357217 Force two-norm initial, final = 1.02012 2.6509e-09 Force max component initial, final = 0.942457 2.02516e-09 Final line search alpha, max atom move = 1 2.02516e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8147 | 4.8147 | 4.8147 | 0.0 | 65.28 Neigh | 1.3977 | 1.3977 | 1.3977 | 0.0 | 18.95 Comm | 0.27237 | 0.27237 | 0.27237 | 0.0 | 3.69 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.02 Other | | 0.8888 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 310 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570378 -378.71198 -378.71198 -269.9282 395.30373 7.2850427 -1212.3734 -378.71198 0 570400 -378.71569 -378.71569 -253.21043 -250.96856 -182.44042 -326.2223 -378.71569 0 570500 -378.71643 -378.71643 28.499948 4.7596435 2.6228591 78.117342 -378.71643 0 570600 -378.7165 -378.7165 12.94965 11.541965 10.392676 16.914308 -378.7165 0 570700 -378.71651 -378.71651 3.2386175 2.4260695 3.3357141 3.954069 -378.71651 0 570800 -378.71651 -378.71651 1.2590839 1.0027141 1.8405389 0.93399876 -378.71651 0 570900 -378.71651 -378.71651 0.0010281931 0.0069063702 0.00060031614 -0.0044221069 -378.71651 0 570938 -378.71651 -378.71651 0.018406362 0.029187228 0.0094661366 0.01656572 -378.71651 0 Loop time of 6.23166 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.711980912 -378.716506244 -378.716506244 Force two-norm initial, final = 1.17475 3.19597e-05 Force max component initial, final = 1.07145 2.5783e-05 Final line search alpha, max atom move = 1 2.5783e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.096 | 4.096 | 4.096 | 0.0 | 65.73 Neigh | 1.4316 | 1.4316 | 1.4316 | 0.0 | 22.97 Comm | 0.29874 | 0.29874 | 0.29874 | 0.0 | 4.79 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.02 Other | | 0.4038 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 326 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570938 -378.85443 -378.85443 -291.91048 409.2997 25.651589 -1310.6827 -378.85443 0 571000 -378.85964 -378.85964 12.692095 -45.330756 -39.765866 123.17291 -378.85964 0 571100 -378.85986 -378.85986 -1.1037844 0.95943762 0.51148167 -4.7822724 -378.85986 0 571200 -378.85986 -378.85986 1.8388991 0.69716684 3.1035354 1.715995 -378.85986 0 571300 -378.85986 -378.85986 -0.08108045 -0.40788252 0.34671998 -0.18207881 -378.85986 0 571400 -378.85986 -378.85986 -0.087263907 -0.11179699 -0.14752403 -0.002470704 -378.85986 0 571500 -378.85986 -378.85986 -0.010614017 -0.044971647 -0.052714372 0.065843968 -378.85986 0 571600 -378.85986 -378.85986 0.0016859257 0.0018263566 7.5364878e-05 0.0031560555 -378.85986 0 571678 -378.85986 -378.85986 5.6673779e-05 0.0015248177 -0.0013420744 -1.2722047e-05 -378.85986 0 Loop time of 6.79084 on 1 procs for 740 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 = -378.854426313 -378.859861457 -378.859861457 Force two-norm initial, final = 1.26623 1.85752e-06 Force max component initial, final = 1.15802 1.34656e-06 Final line search alpha, max atom move = 1 1.34656e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3959 | 5.3959 | 5.3959 | 0.0 | 79.46 Neigh | 0.6897 | 0.6897 | 0.6897 | 0.0 | 10.16 Comm | 0.2255 | 0.2255 | 0.2255 | 0.0 | 3.32 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.02 Other | | 0.4778 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 571678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571678 -379.00368 -379.00368 -276.26481 459.08295 56.273382 -1344.1508 -379.00368 0 571700 -379.00846 -379.00846 -287.14289 -293.52053 -290.13141 -277.77675 -379.00846 0 571800 -379.00951 -379.00951 6.2451857 23.63304 12.715382 -17.612865 -379.00951 0 571900 -379.00958 -379.00958 0.53063327 -3.0181973 3.1293141 1.480783 -379.00958 0 572000 -379.00958 -379.00958 0.1123535 0.033581374 0.36931238 -0.065833256 -379.00958 0 572100 -379.00958 -379.00958 -0.00062385004 -0.0015111276 -0.0022240112 0.0018635887 -379.00958 0 572164 -379.00958 -379.00958 -0.00036648169 -0.00018004857 -0.0002101222 -0.00070927431 -379.00958 0 Loop time of 4.95985 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.003682574 -379.009583873 -379.009583873 Force two-norm initial, final = 1.31048 1.29049e-06 Force max component initial, final = 1.18726 6.26602e-07 Final line search alpha, max atom move = 1 6.26602e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5973 | 3.5973 | 3.5973 | 0.0 | 72.53 Neigh | 0.69939 | 0.69939 | 0.69939 | 0.0 | 14.10 Comm | 0.32087 | 0.32087 | 0.32087 | 0.0 | 6.47 Output | 0.032742 | 0.032742 | 0.032742 | 0.0 | 0.66 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.02 Other | | 0.3085 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572164 -379.15227 -379.15227 -270.50353 416.80231 90.7439 -1319.0568 -379.15227 0 572200 -379.15766 -379.15766 -114.95108 -79.745034 -82.414633 -182.69357 -379.15766 0 572300 -379.15829 -379.15829 11.194084 9.0623313 7.4419153 17.078004 -379.15829 0 572400 -379.15836 -379.15836 0.5624069 0.25818424 1.7517871 -0.32275065 -379.15836 0 572500 -379.15836 -379.15836 0.20020102 -0.68990001 0.56064334 0.72985973 -379.15836 0 572600 -379.15836 -379.15836 -0.024096526 0.036639954 -0.083214334 -0.025715197 -379.15836 0 572700 -379.15836 -379.15836 -0.00012588459 0.0003074513 -0.00040244269 -0.00028266239 -379.15836 0 572706 -379.15836 -379.15836 -0.00067899271 -0.00071916821 -0.00089371317 -0.00042409675 -379.15836 0 Loop time of 5.27024 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152270819 -379.15836022 -379.15836022 Force two-norm initial, final = 1.27965 1.22145e-06 Force max component initial, final = 1.16479 7.89016e-07 Final line search alpha, max atom move = 1 7.89016e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0195 | 4.0195 | 4.0195 | 0.0 | 76.27 Neigh | 0.73266 | 0.73266 | 0.73266 | 0.0 | 13.90 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 3.25 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.02 Other | | 0.3451 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 162 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 : 572706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572706 -379.29257 -379.29257 -298.99058 325.52958 60.206065 -1282.7074 -379.29257 0 572800 -379.29796 -379.29796 39.11804 17.504466 68.303627 31.546027 -379.29796 0 572900 -379.29803 -379.29803 -15.82973 -13.700873 -19.288289 -14.500028 -379.29803 0 573000 -379.29804 -379.29804 -0.22604926 -0.44053667 0.19226614 -0.42987723 -379.29804 0 573100 -379.29804 -379.29804 0.28341723 0.10568832 0.64197304 0.10259032 -379.29804 0 573200 -379.29804 -379.29804 0.0015063375 -0.011626457 0.0068622412 0.009283228 -379.29804 0 573277 -379.29804 -379.29804 -4.5956077e-05 0.0001105845 -3.977258e-05 -0.00020868015 -379.29804 0 Loop time of 5.74394 on 1 procs for 571 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.292572913 -379.298039873 -379.298039873 Force two-norm initial, final = 1.22197 5.23553e-07 Force max component initial, final = 1.13236 1.84255e-07 Final line search alpha, max atom move = 1 1.84255e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1366 | 4.1366 | 4.1366 | 0.0 | 72.02 Neigh | 0.86396 | 0.86396 | 0.86396 | 0.0 | 15.04 Comm | 0.29021 | 0.29021 | 0.29021 | 0.0 | 5.05 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.02 Other | | 0.4517 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 206 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573277 -379.41487 -379.41487 -216.31418 225.80084 178.80831 -1053.5517 -379.41487 0 573300 -379.41844 -379.41844 189.13818 193.94452 251.50745 121.96258 -379.41844 0 573400 -379.41925 -379.41925 40.133381 33.587895 46.171676 40.640572 -379.41925 0 573500 -379.41929 -379.41929 -2.926615 -1.8256286 -2.5851903 -4.3690262 -379.41929 0 573600 -379.4193 -379.4193 0.47888123 -0.2794956 -0.41759667 2.133736 -379.4193 0 573700 -379.4193 -379.4193 0.68733498 0.47693419 0.8550345 0.73003625 -379.4193 0 573800 -379.4193 -379.4193 0.17641617 0.1373355 0.078439242 0.31347378 -379.4193 0 573900 -379.4193 -379.4193 0.34385082 0.26010515 0.40907706 0.36237027 -379.4193 0 574000 -379.4193 -379.4193 0.049739752 -0.098919681 0.22241282 0.025726116 -379.4193 0 574100 -379.4193 -379.4193 -0.0012520573 -0.0037360065 -0.0019311338 0.0019109686 -379.4193 0 574129 -379.4193 -379.4193 0.0012379833 0.0011100159 0.0016852833 0.0009186508 -379.4193 0 Loop time of 7.73593 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 = -379.414869156 -379.419296303 -379.419296303 Force two-norm initial, final = 1.01101 2.89222e-06 Force max component initial, final = 0.929819 1.48696e-06 Final line search alpha, max atom move = 1 1.48696e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3783 | 6.3783 | 6.3783 | 0.0 | 82.45 Neigh | 0.50251 | 0.50251 | 0.50251 | 0.0 | 6.50 Comm | 0.17018 | 0.17018 | 0.17018 | 0.0 | 2.20 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.03 Other | | 0.6826 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574129 -379.50985 -379.50985 -236.16122 80.893096 213.15702 -1002.5338 -379.50985 0 574200 -379.51268 -379.51268 -6.1973065 -35.43135 -99.835558 116.67499 -379.51268 0 574300 -379.51277 -379.51277 -1.7073868 -3.6238376 -0.5299573 -0.96836535 -379.51277 0 574400 -379.51278 -379.51278 6.7279752 4.062133 9.3312443 6.7905483 -379.51278 0 574500 -379.51278 -379.51278 0.043017908 -0.15773526 -0.035442713 0.3222317 -379.51278 0 574600 -379.51278 -379.51278 -0.021336368 -0.01260818 -0.029325659 -0.022075264 -379.51278 0 574700 -379.51278 -379.51278 -0.0012538138 -0.0026393807 -0.00059085245 -0.00053120828 -379.51278 0 574800 -379.51278 -379.51278 -5.5503461e-06 2.0793927e-06 -2.9008431e-05 1.0278e-05 -379.51278 0 574900 -379.51278 -379.51278 -9.0291324e-09 1.7517852e-08 -4.7489651e-08 2.8844023e-09 -379.51278 0 574981 -379.51278 -379.51278 -1.9948506e-08 -2.7569006e-08 -1.3822493e-07 1.0594842e-07 -379.51278 0 Loop time of 7.82605 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.509854764 -379.512780556 -379.512780556 Force two-norm initial, final = 0.939862 1.56689e-10 Force max component initial, final = 0.884577 1.21929e-10 Final line search alpha, max atom move = 1 1.21929e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1734 | 6.1734 | 6.1734 | 0.0 | 78.88 Neigh | 0.68993 | 0.68993 | 0.68993 | 0.0 | 8.82 Comm | 0.20412 | 0.20412 | 0.20412 | 0.0 | 2.61 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.01823 | 0.01823 | 0.01823 | 0.0 | 0.23 Other | | 0.74 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 150 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 : 574981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574981 -379.57018 -379.57018 -30.747694 44.985969 315.22599 -452.45504 -379.57018 0 575000 -379.57097 -379.57097 120.58731 225.1561 7.7556697 128.85016 -379.57097 0 575100 -379.57113 -379.57113 -13.334139 -61.712107 -10.439933 32.149621 -379.57113 0 575200 -379.57114 -379.57114 -1.408036 -1.2970245 -0.35412214 -2.5729613 -379.57114 0 575300 -379.57115 -379.57115 0.078624013 0.56260259 0.5113426 -0.83807315 -379.57115 0 575400 -379.57115 -379.57115 -0.35146449 -0.16210622 -0.43776097 -0.45452627 -379.57115 0 575500 -379.57115 -379.57115 0.10520375 0.14950486 -0.086735093 0.25284149 -379.57115 0 575600 -379.57115 -379.57115 0.030104906 0.047161049 0.20003502 -0.15688135 -379.57115 0 575700 -379.57115 -379.57115 -0.0013498717 -0.0044474476 7.9306526e-05 0.00031852608 -379.57115 0 575735 -379.57115 -379.57115 0.0048440659 0.012861367 -0.0033230225 0.0049938535 -379.57115 0 Loop time of 6.96583 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.570178323 -379.571145476 -379.571145476 Force two-norm initial, final = 0.510933 1.54426e-05 Force max component initial, final = 0.399143 1.13451e-05 Final line search alpha, max atom move = 1 1.13451e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5542 | 5.5542 | 5.5542 | 0.0 | 79.74 Neigh | 0.5235 | 0.5235 | 0.5235 | 0.0 | 7.52 Comm | 0.27944 | 0.27944 | 0.27944 | 0.0 | 4.01 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.02 Other | | 0.6066 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 140 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 : 575735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575735 -379.59429 -379.59429 -89.207922 -286.9939 233.45552 -214.08538 -379.59429 0 575800 -379.59451 -379.59451 -6.7958776 -3.1662493 -6.5488349 -10.672549 -379.59451 0 575900 -379.59452 -379.59452 -0.55553083 0.19970177 -0.62922128 -1.237073 -379.59452 0 576000 -379.59452 -379.59452 2.2027333 1.716315 2.9068289 1.9850561 -379.59452 0 576100 -379.59452 -379.59452 0.28167227 0.21232612 1.05521 -0.42251935 -379.59452 0 576200 -379.59452 -379.59452 -0.00084663891 -0.0045241288 -0.0022140655 0.0041982776 -379.59452 0 576300 -379.59452 -379.59452 7.6216411e-05 -0.00053065221 0.00017633377 0.00058296767 -379.59452 0 576400 -379.59452 -379.59452 1.1835407e-05 1.2241604e-05 4.4963628e-06 1.8768254e-05 -379.59452 0 576448 -379.59452 -379.59452 8.2751485e-09 -2.4327723e-08 -9.2511145e-09 5.8404283e-08 -379.59452 0 Loop time of 6.4346 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.594294745 -379.594516661 -379.594516661 Force two-norm initial, final = 0.383274 4.54444e-10 Force max component initial, final = 0.253161 8.30663e-11 Final line search alpha, max atom move = 1 8.30663e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2093 | 5.2093 | 5.2093 | 0.0 | 80.96 Neigh | 0.39588 | 0.39588 | 0.39588 | 0.0 | 6.15 Comm | 0.23006 | 0.23006 | 0.23006 | 0.0 | 3.58 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.03 Other | | 0.5974 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 576448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576448 -379.58451 -379.58451 63.366259 -412.47813 319.97166 282.60524 -379.58451 0 576500 -379.58474 -379.58474 -26.720998 -22.345893 -21.555196 -36.261904 -379.58474 0 576600 -379.58479 -379.58479 -4.6062711 -7.7484586 -11.086962 5.0166071 -379.58479 0 576700 -379.58479 -379.58479 8.5935754 7.4827936 9.8078765 8.4900561 -379.58479 0 576800 -379.5848 -379.5848 -0.18659836 -0.95745015 -0.15263232 0.55028738 -379.5848 0 576900 -379.5848 -379.5848 -0.010570097 -0.0039077892 -0.0033500513 -0.02445245 -379.5848 0 576933 -379.5848 -379.5848 0.00052773717 0.0013435742 0.0010266395 -0.00078700222 -379.5848 0 Loop time of 4.6339 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.584506377 -379.584795122 -379.584795122 Force two-norm initial, final = 0.525817 3.52541e-06 Force max component initial, final = 0.363827 1.18545e-06 Final line search alpha, max atom move = 1 1.18545e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.568 | 3.568 | 3.568 | 0.0 | 77.00 Neigh | 0.49128 | 0.49128 | 0.49128 | 0.0 | 10.60 Comm | 0.22312 | 0.22312 | 0.22312 | 0.0 | 4.82 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.03 Other | | 0.3501 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 576933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576933 -379.54469 -379.54469 118.10614 -451.23154 385.54865 420.00131 -379.54469 0 577000 -379.54543 -379.54543 4.2623548 4.4738877 12.986399 -4.6732218 -379.54543 0 577100 -379.54547 -379.54547 -4.6698511 -4.9910676 -4.9520359 -4.0664499 -379.54547 0 577200 -379.54547 -379.54547 -0.76751569 0.72400855 -0.10550874 -2.9210469 -379.54547 0 577300 -379.54547 -379.54547 0.33419304 0.79115138 0.13582392 0.075603815 -379.54547 0 577400 -379.54547 -379.54547 0.0060527351 -0.016757799 0.023564116 0.011351889 -379.54547 0 577500 -379.54547 -379.54547 0.0046980563 -0.014539376 -0.014055976 0.042689521 -379.54547 0 577600 -379.54547 -379.54547 0.0043370616 0.007128552 -0.0069354968 0.01281813 -379.54547 0 Loop time of 6.24206 on 1 procs for 667 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 = -379.544692329 -379.545472473 -379.545472473 Force two-norm initial, final = 0.651301 1.59542e-05 Force max component initial, final = 0.398029 1.1306e-05 Final line search alpha, max atom move = 1 1.1306e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8784 | 4.8784 | 4.8784 | 0.0 | 78.15 Neigh | 0.58893 | 0.58893 | 0.58893 | 0.0 | 9.43 Comm | 0.29532 | 0.29532 | 0.29532 | 0.0 | 4.73 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.03 Other | | 0.4775 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 126 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 : 577600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577600 -379.48417 -379.48417 108.7059 -486.46831 388.99131 423.59471 -379.48417 0 577700 -379.48523 -379.48523 25.698592 34.728375 34.275304 8.0920955 -379.48523 0 577800 -379.48525 -379.48525 -0.64455394 1.7103873 -6.803937 3.1598879 -379.48525 0 577900 -379.48525 -379.48525 -0.95805154 -0.87551079 -1.6593599 -0.33928388 -379.48525 0 578000 -379.48526 -379.48526 -0.30405413 -2.305281 2.105679 -0.71256046 -379.48526 0 578100 -379.48526 -379.48526 -0.14377574 -0.22271614 -0.01716466 -0.1914464 -379.48526 0 578200 -379.48526 -379.48526 0.08457343 0.16525373 -0.017180042 0.1056466 -379.48526 0 578300 -379.48526 -379.48526 -0.026208221 -0.097109259 -0.097332224 0.11581682 -379.48526 0 578400 -379.48526 -379.48526 -0.00021184126 0.0022617694 0.00027068544 -0.0031679786 -379.48526 0 578500 -379.48526 -379.48526 -2.4910746e-06 -1.9992751e-06 -2.8575353e-06 -2.6164135e-06 -379.48526 0 578600 -379.48526 -379.48526 -4.0237222e-08 9.7490701e-09 -2.8131372e-08 -1.0232936e-07 -379.48526 0 578618 -379.48526 -379.48526 -3.3513851e-09 -3.8727222e-09 -4.479149e-09 -1.7022841e-09 -379.48526 0 Loop time of 9.56366 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.484174776 -379.485255449 -379.485255449 Force two-norm initial, final = 0.684476 8.87036e-12 Force max component initial, final = 0.429173 3.95108e-12 Final line search alpha, max atom move = 1 3.95108e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6027 | 7.6027 | 7.6027 | 0.0 | 79.50 Neigh | 0.94237 | 0.94237 | 0.94237 | 0.0 | 9.85 Comm | 0.30032 | 0.30032 | 0.30032 | 0.0 | 3.14 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0024304 | 0.0024304 | 0.0024304 | 0.0 | 0.03 Other | | 0.7154 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 210 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578618 -379.41061 -379.41061 157.67035 -578.86354 374.34533 677.52926 -379.41061 0 578700 -379.41224 -379.41224 14.505198 0.42716256 7.5466274 35.541805 -379.41224 0 578800 -379.41229 -379.41229 9.7079282 8.3769071 10.289242 10.457635 -379.41229 0 578900 -379.41229 -379.41229 0.6788445 2.2407243 0.744821 -0.94901178 -379.41229 0 579000 -379.41229 -379.41229 0.047110874 0.43723654 0.073730598 -0.36963451 -379.41229 0 579100 -379.41229 -379.41229 0.0072338882 0.0075243429 0.0083466311 0.0058306906 -379.41229 0 579200 -379.41229 -379.41229 -0.00091072119 -0.0020080626 0.00013782993 -0.00086193089 -379.41229 0 579238 -379.41229 -379.41229 0.00028550635 3.5275091e-05 0.00057372694 0.000247517 -379.41229 0 Loop time of 6.09851 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.410609262 -379.412291605 -379.412291605 Force two-norm initial, final = 0.87592 6.70382e-07 Force max component initial, final = 0.597783 5.06159e-07 Final line search alpha, max atom move = 1 5.06159e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4638 | 4.4638 | 4.4638 | 0.0 | 73.20 Neigh | 0.76246 | 0.76246 | 0.76246 | 0.0 | 12.50 Comm | 0.39848 | 0.39848 | 0.39848 | 0.0 | 6.53 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.02 Other | | 0.4721 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 196 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579238 -379.33207 -379.33207 75.843276 -630.32537 331.94965 525.90555 -379.33207 0 579300 -379.33362 -379.33362 -32.487349 -12.190868 -32.276652 -52.994527 -379.33362 0 579400 -379.33385 -379.33385 -13.414489 -21.327756 -9.6335814 -9.2821302 -379.33385 0 579500 -379.33386 -379.33386 -7.4292867 -11.620052 -9.1901921 -1.4776156 -379.33386 0 579600 -379.33386 -379.33386 -0.11561727 -0.3878056 -0.23408084 0.27503462 -379.33386 0 579700 -379.33386 -379.33386 0.027936651 0.1077323 -0.030902566 0.0069802227 -379.33386 0 579800 -379.33386 -379.33386 0.0055240698 0.002522229 0.012900309 0.0011496712 -379.33386 0 579900 -379.33386 -379.33386 0.00032844523 -0.00066829316 0.00022487226 0.0014287566 -379.33386 0 579923 -379.33386 -379.33386 -0.00018555023 7.0131756e-05 -0.00045816767 -0.00016861478 -379.33386 0 Loop time of 6.16552 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.332067852 -379.333860024 -379.333860024 Force two-norm initial, final = 0.807357 5.48798e-07 Force max component initial, final = 0.556205 4.0429e-07 Final line search alpha, max atom move = 1 4.0429e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9976 | 4.9976 | 4.9976 | 0.0 | 81.06 Neigh | 0.4324 | 0.4324 | 0.4324 | 0.0 | 7.01 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 1.78 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.02 Other | | 0.6237 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 101 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 : 579923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579923 -379.25684 -379.25684 72.250059 -563.96448 287.19542 493.51924 -379.25684 0 580000 -379.25836 -379.25836 -32.798467 -16.163528 -38.914226 -43.317647 -379.25836 0 580100 -379.25842 -379.25842 -1.2761883 -1.1585656 -1.4511121 -1.2188872 -379.25842 0 580200 -379.25842 -379.25842 -0.10613494 -0.70741106 -0.62987358 1.0188798 -379.25842 0 580300 -379.25842 -379.25842 -0.10560935 -0.24076735 0.02491911 -0.10097981 -379.25842 0 580400 -379.25842 -379.25842 -0.0063679567 0.0015665778 0.0079239594 -0.028594407 -379.25842 0 580500 -379.25842 -379.25842 7.816161e-05 0.00030168634 -0.00021344449 0.00014624298 -379.25842 0 580600 -379.25842 -379.25842 1.3719749e-06 9.5478586e-06 2.0921313e-06 -7.5240652e-06 -379.25842 0 580601 -379.25842 -379.25842 -8.9227989e-08 -1.5704943e-06 2.0683145e-07 1.0959789e-06 -379.25842 0 Loop time of 6.12977 on 1 procs for 678 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 = -379.256840423 -379.258417847 -379.258417847 Force two-norm initial, final = 0.734108 4.58859e-09 Force max component initial, final = 0.497736 1.38661e-09 Final line search alpha, max atom move = 1 1.38661e-09 Iterations, force evaluations = 678 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1481 | 5.1481 | 5.1481 | 0.0 | 83.98 Neigh | 0.36055 | 0.36055 | 0.36055 | 0.0 | 5.88 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 2.92 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.02 Other | | 0.4403 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 580601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580601 -379.19105 -379.19105 126.97375 -428.1644 209.76191 599.32374 -379.19105 0 580700 -379.19225 -379.19225 -7.8600192 0.19247713 4.7738941 -28.546429 -379.19225 0 580800 -379.19226 -379.19226 0.60477038 5.8417985 -5.7127766 1.6852893 -379.19226 0 580900 -379.19226 -379.19226 0.00083600781 0.0024189739 0.0011101511 -0.0010211016 -379.19226 0 581000 -379.19226 -379.19226 3.2245871e-06 0.00023133381 0.00018204992 -0.00040370997 -379.19226 0 581089 -379.19226 -379.19226 5.4151469e-08 6.4387653e-08 9.4571483e-08 3.4952705e-09 -379.19226 0 Loop time of 4.32004 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.191047321 -379.192259798 -379.192259798 Force two-norm initial, final = 0.697794 1.01787e-10 Force max component initial, final = 0.529006 8.34759e-11 Final line search alpha, max atom move = 1 8.34759e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6095 | 3.6095 | 3.6095 | 0.0 | 83.55 Neigh | 0.22881 | 0.22881 | 0.22881 | 0.0 | 5.30 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 3.35 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.02 Other | | 0.3359 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 581089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581089 -379.14031 -379.14031 97.893466 -325.71907 147.93139 471.46808 -379.14031 0 581100 -379.14076 -379.14076 -8.7306732 -1.3240917 61.492977 -86.360905 -379.14076 0 581200 -379.14105 -379.14105 -3.0479582 -1.9460237 -1.5044255 -5.6934254 -379.14105 0 581300 -379.14105 -379.14105 0.93819835 -1.0179104 0.73876156 3.0937439 -379.14105 0 581400 -379.14105 -379.14105 0.32986286 0.59594304 0.85383177 -0.46018623 -379.14105 0 581500 -379.14105 -379.14105 -0.0060377405 -0.017471316 0.0030434084 -0.003685314 -379.14105 0 581600 -379.14105 -379.14105 0.00031934107 0.00041217887 0.00035409971 0.00019174462 -379.14105 0 581697 -379.14105 -379.14105 -1.8006337e-06 -1.1934062e-06 -1.1797007e-06 -3.0287942e-06 -379.14105 0 Loop time of 5.30531 on 1 procs for 608 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 = -379.140312001 -379.141050786 -379.141050786 Force two-norm initial, final = 0.53961 4.6692e-09 Force max component initial, final = 0.416197 2.67353e-09 Final line search alpha, max atom move = 1 2.67353e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4981 | 4.4981 | 4.4981 | 0.0 | 84.78 Neigh | 0.27994 | 0.27994 | 0.27994 | 0.0 | 5.28 Comm | 0.1552 | 0.1552 | 0.1552 | 0.0 | 2.93 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.33 Other | | 0.3542 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 581697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581697 -379.10584 -379.10584 68.057691 -225.32336 114.00988 315.48656 -379.10584 0 581700 -379.10588 -379.10588 178.55923 324.654 69.549448 141.47425 -379.10588 0 581800 -379.10617 -379.10617 1.774851 6.0539569 0.8169967 -1.5464005 -379.10617 0 581900 -379.10617 -379.10617 0.24352503 -0.2683996 0.8840854 0.11488929 -379.10617 0 582000 -379.10617 -379.10617 0.04575287 0.30649587 -0.53542843 0.36619117 -379.10617 0 582100 -379.10617 -379.10617 0.086636485 -0.3992465 0.70596215 -0.04680619 -379.10617 0 582199 -379.10617 -379.10617 -0.0087027696 0.014876524 -0.038745883 -0.0022389494 -379.10617 0 Loop time of 4.40097 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.105842318 -379.106173197 -379.106173197 Force two-norm initial, final = 0.36785 3.9173e-05 Force max component initial, final = 0.278525 3.42067e-05 Final line search alpha, max atom move = 1 3.42067e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7273 | 3.7273 | 3.7273 | 0.0 | 84.69 Neigh | 0.20565 | 0.20565 | 0.20565 | 0.0 | 4.67 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 2.93 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.03 Other | | 0.3379 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 582199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582199 -379.08968 -379.08968 -61.058718 -200.00484 -7.2657585 24.094445 -379.08968 0 582200 -379.08968 -379.08968 133.53673 208.631 134.80768 57.1715 -379.08968 0 582300 -379.08975 -379.08975 0.80969686 4.9600029 -3.3481259 0.81721367 -379.08975 0 582400 -379.08975 -379.08975 3.4535025 5.9587097 1.5422294 2.8595685 -379.08975 0 582500 -379.08975 -379.08975 1.633046 -0.3630779 3.0216287 2.2405873 -379.08975 0 582600 -379.08975 -379.08975 0.3449163 0.60172381 0.45342832 -0.020403227 -379.08975 0 582700 -379.08975 -379.08975 -0.016150867 -0.015524884 -0.014645447 -0.018282271 -379.08975 0 582800 -379.08975 -379.08975 -0.00181919 0.0016023042 -0.0035650769 -0.0034947974 -379.08975 0 582900 -379.08975 -379.08975 -9.9530828e-07 1.0035482e-06 -2.1138405e-06 -1.8756325e-06 -379.08975 0 582997 -379.08975 -379.08975 -9.9669482e-09 -9.3725792e-08 3.6523519e-08 2.7301428e-08 -379.08975 0 Loop time of 6.70562 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.089676331 -379.0897528 -379.0897528 Force two-norm initial, final = 0.182223 9.60859e-11 Force max component initial, final = 0.176583 8.27532e-11 Final line search alpha, max atom move = 1 8.27532e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4094 | 5.4094 | 5.4094 | 0.0 | 80.67 Neigh | 0.11668 | 0.11668 | 0.11668 | 0.0 | 1.74 Comm | 0.20798 | 0.20798 | 0.20798 | 0.0 | 3.10 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.03 Other | | 0.9695 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 582997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582997 -379.0941 -379.0941 -53.769272 18.185134 -73.013546 -106.47941 -379.0941 0 583000 -379.0941 -379.0941 -20.647686 -21.891365 -13.607396 -26.444297 -379.0941 0 583100 -379.09413 -379.09413 2.9340613 3.8699376 4.6716205 0.26062572 -379.09413 0 583200 -379.09413 -379.09413 -0.39913642 0.16424302 -0.37950633 -0.98214596 -379.09413 0 583300 -379.09413 -379.09413 0.016252814 0.14095668 0.36536299 -0.45756123 -379.09413 0 583400 -379.09413 -379.09413 -0.011496382 -0.065384478 0.00073869637 0.030156637 -379.09413 0 583500 -379.09413 -379.09413 -0.019416059 -0.016221831 -0.0060353828 -0.035990963 -379.09413 0 583600 -379.09413 -379.09413 0.0030842297 0.0013191032 0.016838974 -0.0089053885 -379.09413 0 583700 -379.09413 -379.09413 -0.03632774 -0.026644049 0.0043416397 -0.086680809 -379.09413 0 583800 -379.09413 -379.09413 -1.3216553e-06 6.6225625e-05 -6.5354051e-05 -4.8365394e-06 -379.09413 0 583898 -379.09413 -379.09413 -5.061287e-08 -6.8641653e-08 -3.4902002e-08 -4.8294955e-08 -379.09413 0 Loop time of 7.63635 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.09410124 -379.094127817 -379.094127817 Force two-norm initial, final = 0.117301 8.10888e-11 Force max component initial, final = 0.0940062 6.05973e-11 Final line search alpha, max atom move = 1 6.05973e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5959 | 6.5959 | 6.5959 | 0.0 | 86.37 Neigh | 0.13525 | 0.13525 | 0.13525 | 0.0 | 1.77 Comm | 0.28003 | 0.28003 | 0.28003 | 0.0 | 3.67 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Modify | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.24 Other | | 0.6064 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 583898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583898 -379.11909 -379.11909 -141.24792 88.283792 -91.141774 -420.88578 -379.11909 0 583900 -379.11913 -379.11913 40.846987 -26.512459 6.6813179 142.3721 -379.11913 0 584000 -379.11951 -379.11951 2.4066517 2.615437 0.12084178 4.4836765 -379.11951 0 584100 -379.11951 -379.11951 0.40524846 -0.14095615 1.6149921 -0.25829054 -379.11951 0 584200 -379.11951 -379.11951 0.064290805 -0.18820555 1.1369866 -0.75590866 -379.11951 0 584300 -379.11951 -379.11951 -0.044301516 -0.023690755 0.16838613 -0.27759992 -379.11951 0 584400 -379.11951 -379.11951 -0.16831581 -0.13055108 -0.087185189 -0.28721116 -379.11951 0 584472 -379.11951 -379.11951 -0.011439052 0.014967537 -0.0030332445 -0.046251447 -379.11951 0 Loop time of 5.12401 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.119091146 -379.119513326 -379.119513326 Force two-norm initial, final = 0.396081 5.82878e-05 Force max component initial, final = 0.371567 4.08328e-05 Final line search alpha, max atom move = 1 4.08328e-05 Iterations, force evaluations = 574 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1074 | 4.1074 | 4.1074 | 0.0 | 80.16 Neigh | 0.34546 | 0.34546 | 0.34546 | 0.0 | 6.74 Comm | 0.18305 | 0.18305 | 0.18305 | 0.0 | 3.57 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.03 Other | | 0.4864 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 584472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584472 -379.16228 -379.16228 -78.990481 308.52754 -143.516 -401.98298 -379.16228 0 584500 -379.16275 -379.16275 76.370143 39.26895 51.115696 138.72578 -379.16275 0 584600 -379.16283 -379.16283 -2.7973367 -2.0896097 -3.7888122 -2.5135882 -379.16283 0 584700 -379.16283 -379.16283 0.25296899 0.13190073 0.12847465 0.49853159 -379.16283 0 584800 -379.16283 -379.16283 -0.085964519 -0.005562173 -0.028570292 -0.22376109 -379.16283 0 584900 -379.16283 -379.16283 -0.0020939264 0.0024886273 -0.0124857 0.0037152933 -379.16283 0 585000 -379.16283 -379.16283 -4.0891533e-05 0.00041401537 0.00022412489 -0.00076081486 -379.16283 0 585100 -379.16283 -379.16283 -7.1384463e-07 -5.7933726e-07 -9.8727083e-07 -5.749258e-07 -379.16283 0 585199 -379.16283 -379.16283 -1.487131e-08 -6.857964e-08 7.7054374e-08 -5.3088664e-08 -379.16283 0 Loop time of 6.41791 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.162281263 -379.162830784 -379.162830784 Force two-norm initial, final = 0.478815 1.24925e-10 Force max component initial, final = 0.354831 6.80163e-11 Final line search alpha, max atom move = 1 6.80163e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2903 | 5.2903 | 5.2903 | 0.0 | 82.43 Neigh | 0.33968 | 0.33968 | 0.33968 | 0.0 | 5.29 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 2.23 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.28 Other | | 0.6266 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 585199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585199 -379.22153 -379.22153 -180.36489 355.10615 -161.13338 -735.06744 -379.22153 0 585200 -379.22166 -379.22166 184.04856 161.53059 102.7758 287.83929 -379.22166 0 585300 -379.22282 -379.22282 1.2912687 3.1422819 22.039877 -21.308353 -379.22282 0 585400 -379.22284 -379.22284 -1.2801027 -0.2294438 0.79997762 -4.410842 -379.22284 0 585500 -379.22284 -379.22284 0.70358267 1.6397785 0.85166468 -0.38069517 -379.22284 0 585600 -379.22284 -379.22284 1.9882275 -0.76237257 2.7842043 3.9428508 -379.22284 0 585695 -379.22284 -379.22284 0.013754831 0.0023480253 0.022015535 0.016900933 -379.22284 0 Loop time of 4.53173 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 = -379.22152936 -379.222841929 -379.222841929 Force two-norm initial, final = 0.751882 3.06592e-05 Force max component initial, final = 0.6488 1.94301e-05 Final line search alpha, max atom move = 1 1.94301e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6076 | 3.6076 | 3.6076 | 0.0 | 79.61 Neigh | 0.26477 | 0.26477 | 0.26477 | 0.0 | 5.84 Comm | 0.26566 | 0.26566 | 0.26566 | 0.0 | 5.86 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.03 Other | | 0.3923 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 585695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585695 -379.29417 -379.29417 -180.60341 436.56994 -275.16141 -703.21877 -379.29417 0 585700 -379.29459 -379.29459 811.42974 1411.8371 288.06369 734.38843 -379.29459 0 585800 -379.29576 -379.29576 10.861645 7.0806716 18.206527 7.2977368 -379.29576 0 585900 -379.29577 -379.29577 1.1449947 0.73636526 -0.040007314 2.7386262 -379.29577 0 586000 -379.29577 -379.29577 -0.040609208 -0.052320766 0.10070062 -0.17020748 -379.29577 0 586062 -379.29577 -379.29577 -0.0059140084 0.032250225 -0.029682507 -0.020309743 -379.29577 0 Loop time of 3.38574 on 1 procs for 367 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 = -379.294168741 -379.295768466 -379.295768466 Force two-norm initial, final = 0.792738 4.31405e-05 Force max component initial, final = 0.620594 2.84503e-05 Final line search alpha, max atom move = 1 2.84503e-05 Iterations, force evaluations = 367 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6043 | 2.6043 | 2.6043 | 0.0 | 76.92 Neigh | 0.26009 | 0.26009 | 0.26009 | 0.0 | 7.68 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 3.87 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.03 Other | | 0.3893 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 586062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586062 -379.37332 -379.37332 -191.18549 505.43691 -322.48738 -756.50601 -379.37332 0 586100 -379.37501 -379.37501 29.112785 27.174113 13.413365 46.750878 -379.37501 0 586200 -379.3752 -379.3752 -8.4625706 -2.6720906 -0.46208195 -22.253539 -379.3752 0 586300 -379.37521 -379.37521 -2.9012945 -2.4309227 -3.6445607 -2.6284001 -379.37521 0 586400 -379.37521 -379.37521 0.0034902741 0.017861234 0.034667945 -0.042058357 -379.37521 0 586500 -379.37521 -379.37521 0.00027709192 0.0031563603 0.0033716639 -0.0056967484 -379.37521 0 586600 -379.37521 -379.37521 -4.1108422e-05 -0.0001116833 -0.00013505202 0.00012341005 -379.37521 0 586700 -379.37521 -379.37521 4.0681928e-07 8.8670466e-07 7.3636112e-07 -4.0260795e-07 -379.37521 0 586800 -379.37521 -379.37521 -5.7563972e-08 -5.3010106e-08 -2.5512002e-08 -9.4169807e-08 -379.37521 0 586828 -379.37521 -379.37521 1.1654904e-08 -4.0170486e-08 6.2838236e-08 1.2296961e-08 -379.37521 0 Loop time of 7.19628 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 = -379.373316931 -379.375214302 -379.375214302 Force two-norm initial, final = 0.876127 6.75563e-11 Force max component initial, final = 0.667518 5.54468e-11 Final line search alpha, max atom move = 1 5.54468e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6272 | 5.6272 | 5.6272 | 0.0 | 78.20 Neigh | 0.71534 | 0.71534 | 0.71534 | 0.0 | 9.94 Comm | 0.18938 | 0.18938 | 0.18938 | 0.0 | 2.63 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.25 Other | | 0.646 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 170 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586828 -379.45288 -379.45288 -96.072233 669.20848 -319.73129 -637.69389 -379.45288 0 586900 -379.45444 -379.45444 5.7861163 10.624548 17.005413 -10.271612 -379.45444 0 587000 -379.45452 -379.45452 9.8154684 12.491552 17.149978 -0.19512487 -379.45452 0 587100 -379.45453 -379.45453 -0.083164269 1.2746618 -1.0879729 -0.43618171 -379.45453 0 587200 -379.45453 -379.45453 0.085677167 0.10798195 0.061512359 0.087537193 -379.45453 0 587300 -379.45453 -379.45453 0.00477181 -0.0049769606 0.031493659 -0.012201269 -379.45453 0 587360 -379.45453 -379.45453 -0.00022328184 -0.0012877186 -0.0010312375 0.0016491106 -379.45453 0 Loop time of 5.34657 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 = -379.452879082 -379.454530372 -379.454530372 Force two-norm initial, final = 0.884885 2.23542e-06 Force max component initial, final = 0.590394 1.45511e-06 Final line search alpha, max atom move = 1 1.45511e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8513 | 3.8513 | 3.8513 | 0.0 | 72.03 Neigh | 0.83974 | 0.83974 | 0.83974 | 0.0 | 15.71 Comm | 0.20628 | 0.20628 | 0.20628 | 0.0 | 3.86 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.02 Other | | 0.4478 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 188 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 : 587360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587360 -379.52332 -379.52332 -126.3207 550.57509 -360.34151 -569.19569 -379.52332 0 587400 -379.52457 -379.52457 -27.525925 -78.28151 -54.39974 50.103475 -379.52457 0 587500 -379.52466 -379.52466 -14.446924 -20.40768 -22.558175 -0.37491691 -379.52466 0 587600 -379.52467 -379.52467 0.56497483 0.065897422 0.88660725 0.74241983 -379.52467 0 587700 -379.52467 -379.52467 -0.84940468 -0.94998629 -0.58754539 -1.0106824 -379.52467 0 587717 -379.52467 -379.52467 0.0013635452 0.0178166 -0.0041751361 -0.0095508279 -379.52467 0 Loop time of 4.03454 on 1 procs for 357 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 = -379.523323704 -379.524672939 -379.524672939 Force two-norm initial, final = 0.787668 4.16615e-05 Force max component initial, final = 0.502117 1.57104e-05 Final line search alpha, max atom move = 1 1.57104e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6035 | 2.6035 | 2.6035 | 0.0 | 64.53 Neigh | 0.8997 | 0.8997 | 0.8997 | 0.0 | 22.30 Comm | 0.18235 | 0.18235 | 0.18235 | 0.0 | 4.52 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.02 Other | | 0.3479 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 210 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587717 -379.57552 -379.57552 -92.541068 554.61913 -383.25666 -448.98568 -379.57552 0 587800 -379.57636 -379.57636 13.826343 8.6768068 1.6070738 31.195148 -379.57636 0 587900 -379.57637 -379.57637 -1.609399 -1.3236665 -1.5244445 -1.9800859 -379.57637 0 588000 -379.57637 -379.57637 2.0424346 2.0031042 2.7927966 1.3314031 -379.57637 0 588100 -379.57637 -379.57637 0.39769667 -0.35533121 -0.30638473 1.854806 -379.57637 0 588200 -379.57637 -379.57637 0.0026887855 -0.010627726 0.013612504 0.0050815779 -379.57637 0 588298 -379.57637 -379.57637 0.0057787334 -0.0039246956 0.012334165 0.008926731 -379.57637 0 Loop time of 5.29249 on 1 procs for 581 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 = -379.575523356 -379.576371981 -379.576371981 Force two-norm initial, final = 0.726556 1.41173e-05 Force max component initial, final = 0.489207 1.08811e-05 Final line search alpha, max atom move = 1 1.08811e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2747 | 4.2747 | 4.2747 | 0.0 | 80.77 Neigh | 0.27172 | 0.27172 | 0.27172 | 0.0 | 5.13 Comm | 0.25002 | 0.25002 | 0.25002 | 0.0 | 4.72 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.02 Other | | 0.4946 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588298 -379.60008 -379.60008 -89.380635 405.77289 -404.36026 -269.55453 -379.60008 0 588300 -379.60018 -379.60018 -12.6642 -50.049493 -5.7136989 17.770592 -379.60018 0 588400 -379.60039 -379.60039 -2.240917 -3.160582 -4.4553353 0.89316635 -379.60039 0 588500 -379.60039 -379.60039 -0.58034125 -0.0048896313 -0.24187534 -1.4942588 -379.60039 0 588600 -379.60039 -379.60039 0.14270273 0.16603741 0.13937926 0.12269152 -379.60039 0 588678 -379.60039 -379.60039 -0.029406189 -0.059763498 -0.034019037 0.0055639675 -379.60039 0 Loop time of 3.66234 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.600080462 -379.600391756 -379.600391756 Force two-norm initial, final = 0.562704 6.14621e-05 Force max component initial, final = 0.357889 5.2694e-05 Final line search alpha, max atom move = 1 5.2694e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8424 | 2.8424 | 2.8424 | 0.0 | 77.61 Neigh | 0.45012 | 0.45012 | 0.45012 | 0.0 | 12.29 Comm | 0.093451 | 0.093451 | 0.093451 | 0.0 | 2.55 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.017128 | 0.017128 | 0.017128 | 0.0 | 0.47 Other | | 0.2591 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 104 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 : 588678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588678 -379.59082 -379.59082 41.832808 377.98698 -299.32936 46.840799 -379.59082 0 588700 -379.59094 -379.59094 -27.224539 -18.242603 -49.81195 -13.619063 -379.59094 0 588800 -379.59096 -379.59096 -1.2614817 0.30009274 -0.49168944 -3.5928483 -379.59096 0 588900 -379.59096 -379.59096 2.9936248 0.52454903 6.0823129 2.3740126 -379.59096 0 589000 -379.59096 -379.59096 0.02694862 0.0060249435 -0.0007913066 0.075612224 -379.59096 0 589100 -379.59096 -379.59096 0.00078401268 0.00041090955 0.0010444798 0.00089664871 -379.59096 0 589200 -379.59096 -379.59096 4.3031252e-06 -0.00010864966 -8.5073334e-05 0.00020663237 -379.59096 0 589300 -379.59096 -379.59096 -2.5413622e-06 -1.3298211e-06 -2.7292798e-06 -3.5649857e-06 -379.59096 0 589400 -379.59096 -379.59096 -1.568505e-08 -6.8427164e-08 2.6289132e-08 -4.9171181e-09 -379.59096 0 589430 -379.59096 -379.59096 -8.5382531e-09 -1.633996e-08 -5.2129403e-09 -4.0618584e-09 -379.59096 0 Loop time of 6.43017 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 = -379.590823991 -379.590958621 -379.590958621 Force two-norm initial, final = 0.429292 1.8401e-11 Force max component initial, final = 0.333359 1.44083e-11 Final line search alpha, max atom move = 1 1.44083e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4242 | 5.4242 | 5.4242 | 0.0 | 84.35 Neigh | 0.21132 | 0.21132 | 0.21132 | 0.0 | 3.29 Comm | 0.35378 | 0.35378 | 0.35378 | 0.0 | 5.50 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.03 Other | | 0.4389 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 589430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589430 -379.54493 -379.54493 106.42053 149.56605 -289.61398 459.30952 -379.54493 0 589500 -379.54564 -379.54564 -0.15024386 5.9538647 3.3830786 -9.7876749 -379.54564 0 589600 -379.54565 -379.54565 -0.55828718 -0.78095282 -1.4159274 0.52201873 -379.54565 0 589700 -379.54565 -379.54565 -0.2775722 0.40243579 -0.80805502 -0.42709737 -379.54565 0 589800 -379.54565 -379.54565 -0.32469504 0.4578182 -0.66784287 -0.76406046 -379.54565 0 589900 -379.54565 -379.54565 0.28428833 0.26249708 0.56166359 0.028704315 -379.54565 0 589979 -379.54565 -379.54565 0.0095624001 0.024641377 -0.016960294 0.021006118 -379.54565 0 Loop time of 4.79326 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.544931317 -379.545650022 -379.545650022 Force two-norm initial, final = 0.512413 3.23456e-05 Force max component initial, final = 0.405093 2.17332e-05 Final line search alpha, max atom move = 1 2.17332e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1233 | 4.1233 | 4.1233 | 0.0 | 86.02 Neigh | 0.19021 | 0.19021 | 0.19021 | 0.0 | 3.97 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 3.43 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.017541 | 0.017541 | 0.017541 | 0.0 | 0.37 Other | | 0.2976 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 589979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589979 -379.46275 -379.46275 197.09858 56.317535 -260.77707 795.75529 -379.46275 0 590000 -379.4645 -379.4645 -39.205996 -131.00929 -80.045704 93.437008 -379.4645 0 590100 -379.46477 -379.46477 -7.5299202 -16.609874 -15.097848 9.1179615 -379.46477 0 590200 -379.46478 -379.46478 -0.026650358 0.34858471 0.0058535046 -0.43438929 -379.46478 0 590286 -379.46478 -379.46478 0.034445429 0.026902746 0.021800926 0.054632615 -379.46478 0 Loop time of 2.99533 on 1 procs for 307 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 = -379.462753438 -379.464780105 -379.464780105 Force two-norm initial, final = 0.77258 7.88584e-05 Force max component initial, final = 0.701882 4.81817e-05 Final line search alpha, max atom move = 1 4.81817e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3337 | 2.3337 | 2.3337 | 0.0 | 77.91 Neigh | 0.31872 | 0.31872 | 0.31872 | 0.0 | 10.64 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 4.20 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.02 Other | | 0.2163 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 590286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590286 -379.34889 -379.34889 211.78532 -180.65135 -218.97441 1034.9817 -379.34889 0 590300 -379.35164 -379.35164 -13.141665 -166.54646 -56.855834 183.97729 -379.35164 0 590400 -379.3524 -379.3524 35.106453 29.910798 22.159125 53.249435 -379.3524 0 590500 -379.35243 -379.35243 0.77057357 -1.4290395 0.52608685 3.2146734 -379.35243 0 590600 -379.35243 -379.35243 -0.032399808 0.21079012 -0.35390029 0.045910747 -379.35243 0 590700 -379.35243 -379.35243 -0.023334156 -0.011291968 0.021027086 -0.079737585 -379.35243 0 590800 -379.35243 -379.35243 0.0026701076 0.0075045907 0.004089799 -0.0035840668 -379.35243 0 590900 -379.35243 -379.35243 0.0010990684 0.0010841632 0.0016279934 0.0005850485 -379.35243 0 591000 -379.35243 -379.35243 3.5739661e-07 0.00017376252 -0.00072846054 0.00055577022 -379.35243 0 591100 -379.35243 -379.35243 -6.9590311e-09 1.5769275e-09 -6.3499887e-08 4.1045866e-08 -379.35243 0 591184 -379.35243 -379.35243 5.1002782e-09 1.5160867e-09 5.0584827e-09 8.7262651e-09 -379.35243 0 Loop time of 8.14521 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 = -379.348892878 -379.352433669 -379.352433669 Force two-norm initial, final = 0.99327 9.58446e-12 Force max component initial, final = 0.913029 7.69659e-12 Final line search alpha, max atom move = 1 7.69659e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.65 | 6.65 | 6.65 | 0.0 | 81.64 Neigh | 0.58188 | 0.58188 | 0.58188 | 0.0 | 7.14 Comm | 0.22681 | 0.22681 | 0.22681 | 0.0 | 2.78 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.03 Other | | 0.6841 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 134 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 : 591184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591184 -379.2114 -379.2114 261.06419 -320.16606 -163.7199 1267.0785 -379.2114 0 591200 -379.21585 -379.21585 -89.306801 -296.69963 -108.31256 137.09179 -379.21585 0 591300 -379.21699 -379.21699 36.33765 45.246075 49.311927 14.454948 -379.21699 0 591400 -379.21709 -379.21709 1.463747 -1.1094841 3.4211887 2.0795364 -379.21709 0 591500 -379.21709 -379.21709 1.2275115 0.27307455 3.9893354 -0.57987556 -379.21709 0 591600 -379.21709 -379.21709 -0.43844077 -0.14777688 -0.68117658 -0.48636886 -379.21709 0 591700 -379.21709 -379.21709 -0.22771213 -0.23151291 -0.26581763 -0.18580585 -379.21709 0 591800 -379.21709 -379.21709 -0.20309075 -0.37449841 -0.097154848 -0.13761899 -379.21709 0 591900 -379.21709 -379.21709 4.2327021e-05 0.01964941 0.0057558204 -0.025278249 -379.21709 0 592000 -379.21709 -379.21709 -3.9958654e-05 -9.1506238e-05 -8.0985765e-05 5.261604e-05 -379.21709 0 592100 -379.21709 -379.21709 1.1448807e-07 1.9495953e-07 -1.7507665e-08 1.6601235e-07 -379.21709 0 592159 -379.21709 -379.21709 -3.6692809e-08 -5.4033344e-08 -3.611475e-08 -1.9930334e-08 -379.21709 0 Loop time of 8.93703 on 1 procs for 975 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 = -379.211399315 -379.217091477 -379.217091477 Force two-norm initial, final = 1.21765 6.82165e-11 Force max component initial, final = 1.11797 4.76976e-11 Final line search alpha, max atom move = 1 4.76976e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3025 | 7.3025 | 7.3025 | 0.0 | 81.71 Neigh | 0.71044 | 0.71044 | 0.71044 | 0.0 | 7.95 Comm | 0.35921 | 0.35921 | 0.35921 | 0.0 | 4.02 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0022743 | 0.0022743 | 0.0022743 | 0.0 | 0.03 Other | | 0.5622 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592159 -379.06282 -379.06282 335.47493 -338.77357 -113.68455 1458.8829 -379.06282 0 592200 -379.06901 -379.06901 -83.536979 -146.30917 -21.162077 -83.139686 -379.06901 0 592300 -379.0696 -379.0696 8.5064663 9.7578154 9.8537207 5.9078627 -379.0696 0 592400 -379.06963 -379.06963 -0.46160525 -6.3285753 -1.0400826 5.9838422 -379.06963 0 592500 -379.06963 -379.06963 0.28443285 -0.69059743 1.0951153 0.44878073 -379.06963 0 592600 -379.06963 -379.06963 -0.0032122907 -0.0024385268 -0.0038240827 -0.0033742628 -379.06963 0 592670 -379.06963 -379.06963 -0.00012620317 -0.0020870307 0.00040412389 0.0013042973 -379.06963 0 Loop time of 4.91602 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 = -379.062821201 -379.069633958 -379.069633958 Force two-norm initial, final = 1.38576 2.518e-06 Force max component initial, final = 1.28755 1.84301e-06 Final line search alpha, max atom move = 1 1.84301e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5271 | 3.5271 | 3.5271 | 0.0 | 71.75 Neigh | 0.57994 | 0.57994 | 0.57994 | 0.0 | 11.80 Comm | 0.22188 | 0.22188 | 0.22188 | 0.0 | 4.51 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.02 Other | | 0.5856 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592670 -378.91418 -378.91418 338.73059 -402.94441 -75.967496 1495.1037 -378.91418 0 592700 -378.92036 -378.92036 13.249859 -0.99546014 -2.1463646 42.891401 -378.92036 0 592800 -378.92091 -378.92091 -0.53173493 -3.7388247 19.523056 -17.379436 -378.92091 0 592900 -378.92092 -378.92092 0.31207214 1.5172495 2.0978263 -2.6788594 -378.92092 0 593000 -378.92092 -378.92092 0.43708057 0.4460508 0.037675701 0.82751521 -378.92092 0 593100 -378.92092 -378.92092 -0.027513256 -0.040846166 -0.0038448501 -0.037848752 -378.92092 0 593200 -378.92092 -378.92092 -0.026827913 -0.0066281873 -0.040555594 -0.033299958 -378.92092 0 593300 -378.92092 -378.92092 -0.00023673141 0.00014804667 -0.00013871029 -0.00071953061 -378.92092 0 593316 -378.92092 -378.92092 -0.00050044902 -0.00049753702 -0.00080984174 -0.0001939683 -378.92092 0 Loop time of 5.86016 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 = -378.914178067 -378.92092376 -378.92092376 Force two-norm initial, final = 1.4296 9.53439e-07 Force max component initial, final = 1.32001 7.15189e-07 Final line search alpha, max atom move = 1 7.15189e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.529 | 4.529 | 4.529 | 0.0 | 77.28 Neigh | 0.38268 | 0.38268 | 0.38268 | 0.0 | 6.53 Comm | 0.35262 | 0.35262 | 0.35262 | 0.0 | 6.02 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.01773 | 0.01773 | 0.01773 | 0.0 | 0.30 Other | | 0.5779 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 593316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593316 -378.87392 -378.87392 43.331013 -31.723032 -212.18919 373.90526 -378.87392 0 593400 -378.87442 -378.87442 -5.4640791 -1.8057686 -12.185608 -2.400861 -378.87442 0 593500 -378.87442 -378.87442 -1.462084 -1.8720132 -2.7381023 0.22386362 -378.87442 0 593600 -378.87443 -378.87443 0.84392837 1.1452519 1.565547 -0.17901376 -378.87443 0 593700 -378.87443 -378.87443 0.21828892 0.18968656 0.11242729 0.3527529 -378.87443 0 593800 -378.87443 -378.87443 0.0018195497 0.0015088747 0.001888382 0.0020613924 -378.87443 0 593900 -378.87443 -378.87443 4.9920874e-07 7.3461311e-06 5.0768551e-06 -1.092536e-05 -378.87443 0 593973 -378.87443 -378.87443 -9.990515e-08 -1.0846408e-07 -1.1901793e-07 -7.2233435e-08 -378.87443 0 Loop time of 5.65289 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.873924792 -378.874425274 -378.874425274 Force two-norm initial, final = 0.398252 2.13763e-10 Force max component initial, final = 0.330226 1.05128e-10 Final line search alpha, max atom move = 1 1.05128e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7725 | 4.7725 | 4.7725 | 0.0 | 84.43 Neigh | 0.19177 | 0.19177 | 0.19177 | 0.0 | 3.39 Comm | 0.27116 | 0.27116 | 0.27116 | 0.0 | 4.80 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.03 Other | | 0.4157 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 593973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593973 -378.71916 -378.71916 341.82134 -477.61065 -20.252402 1523.3271 -378.71916 0 594000 -378.72519 -378.72519 133.01525 134.41724 48.496277 216.13225 -378.72519 0 594100 -378.72569 -378.72569 -14.633931 -62.727433 -12.812985 31.638625 -378.72569 0 594200 -378.72576 -378.72576 1.5996403 1.950497 2.4684869 0.37993714 -378.72576 0 594300 -378.72576 -378.72576 -0.49329623 -0.9456214 -0.47185904 -0.062408246 -378.72576 0 594400 -378.72576 -378.72576 -0.051821103 -0.063878566 -0.046894532 -0.04469021 -378.72576 0 594498 -378.72576 -378.72576 0.000537919 0.0003219903 0.00067148811 0.0006202786 -378.72576 0 Loop time of 5.18524 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 = -378.719161261 -378.725760796 -378.725760796 Force two-norm initial, final = 1.47005 1.18624e-06 Force max component initial, final = 1.34544 5.93206e-07 Final line search alpha, max atom move = 1 5.93206e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4333 | 3.4333 | 3.4333 | 0.0 | 66.21 Neigh | 0.74738 | 0.74738 | 0.74738 | 0.0 | 14.41 Comm | 0.28172 | 0.28172 | 0.28172 | 0.0 | 5.43 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.02 Other | | 0.7214 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594498 -378.58327 -378.58327 296.92085 -435.22874 -45.665311 1371.6566 -378.58327 0 594500 -378.58378 -378.58378 356.39581 596.06622 451.39689 21.724334 -378.58378 0 594600 -378.58865 -378.58865 -4.0680275 -35.257124 -15.798173 38.851215 -378.58865 0 594700 -378.58871 -378.58871 -6.4972803 -2.7981774 -5.2477569 -11.445907 -378.58871 0 594800 -378.58871 -378.58871 0.68968113 0.97768121 -0.10713431 1.1984965 -378.58871 0 594900 -378.58871 -378.58871 0.00055393108 -0.00099990367 -0.15158808 0.15424977 -378.58871 0 594918 -378.58871 -378.58871 -0.049240018 0.012418658 -0.033635178 -0.12650353 -378.58871 0 Loop time of 4.36293 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.583269267 -378.588710221 -378.588710221 Force two-norm initial, final = 1.32775 0.000116614 Force max component initial, final = 1.21185 0.000111753 Final line search alpha, max atom move = 1 0.000111753 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9856 | 2.9856 | 2.9856 | 0.0 | 68.43 Neigh | 0.92778 | 0.92778 | 0.92778 | 0.0 | 21.26 Comm | 0.1865 | 0.1865 | 0.1865 | 0.0 | 4.27 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.02 Other | | 0.2619 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594918 -378.4641 -378.4641 288.38435 -391.77077 28.335532 1228.5883 -378.4641 0 595000 -378.46817 -378.46817 57.198927 69.541227 89.4586 12.596953 -378.46817 0 595100 -378.46831 -378.46831 9.1051522 11.175453 13.696026 2.443978 -378.46831 0 595200 -378.46835 -378.46835 -0.54120375 -0.17396865 0.54034221 -1.9899848 -378.46835 0 595300 -378.46835 -378.46835 -0.90668365 -1.5489921 -1.1833321 0.01227332 -378.46835 0 595400 -378.46835 -378.46835 -0.1205555 -0.13121172 0.059096048 -0.28955082 -378.46835 0 595500 -378.46835 -378.46835 0.0086944227 0.02060521 0.0093902558 -0.0039121974 -378.46835 0 595533 -378.46835 -378.46835 -0.0075651008 -0.0073164828 -0.013993398 -0.0013854219 -378.46835 0 Loop time of 6.10442 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.464101102 -378.468351575 -378.468351575 Force two-norm initial, final = 1.18868 1.40416e-05 Force max component initial, final = 1.08577 1.2369e-05 Final line search alpha, max atom move = 1 1.2369e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6369 | 4.6369 | 4.6369 | 0.0 | 75.96 Neigh | 0.85536 | 0.85536 | 0.85536 | 0.0 | 14.01 Comm | 0.28087 | 0.28087 | 0.28087 | 0.0 | 4.60 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017683 | 0.017683 | 0.017683 | 0.0 | 0.29 Other | | 0.3134 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 209 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595533 -378.36532 -378.36532 271.62581 -310.30013 21.410847 1103.7667 -378.36532 0 595600 -378.3685 -378.3685 38.461913 53.378122 19.221182 42.786435 -378.3685 0 595700 -378.36864 -378.36864 30.242699 31.58946 40.801594 18.337042 -378.36864 0 595800 -378.36865 -378.36865 1.8083921 0.62660343 1.1762041 3.6223688 -378.36865 0 595900 -378.36865 -378.36865 2.2625263 3.1279942 0.08983254 3.5697521 -378.36865 0 596000 -378.36865 -378.36865 0.12771422 0.26281642 -0.016005748 0.13633197 -378.36865 0 596100 -378.36865 -378.36865 0.029855581 0.029971309 0.026574754 0.033020681 -378.36865 0 596200 -378.36865 -378.36865 3.8198651e-05 -0.00010208703 3.9592492e-05 0.0001770905 -378.36865 0 596219 -378.36865 -378.36865 -0.00014540984 -0.00052561007 -6.9582905e-05 0.00015896346 -378.36865 0 Loop time of 6.35398 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.365319942 -378.368652612 -378.368652612 Force two-norm initial, final = 1.05218 5.11192e-07 Force max component initial, final = 0.975744 4.64852e-07 Final line search alpha, max atom move = 1 4.64852e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9733 | 4.9733 | 4.9733 | 0.0 | 78.27 Neigh | 0.6683 | 0.6683 | 0.6683 | 0.0 | 10.52 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 2.56 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.017814 | 0.017814 | 0.017814 | 0.0 | 0.28 Other | | 0.5318 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 140 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 : 596219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596219 -378.28945 -378.28945 178.88889 -289.47666 21.698811 804.44451 -378.28945 0 596300 -378.2914 -378.2914 22.693227 32.971656 9.3525189 25.755506 -378.2914 0 596400 -378.29144 -378.29144 -1.7022832 -1.9638408 -2.2990662 -0.84394261 -378.29144 0 596500 -378.29144 -378.29144 0.67358437 0.21716228 -0.57252324 2.3761141 -378.29144 0 596600 -378.29144 -378.29144 0.94484739 1.8422312 0.34757234 0.6447386 -378.29144 0 596656 -378.29144 -378.29144 0.0045844932 0.0022970163 0.011958217 -0.00050175414 -378.29144 0 Loop time of 4.07923 on 1 procs for 437 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 = -378.289454191 -378.291443998 -378.291443998 Force two-norm initial, final = 0.786744 2.31163e-05 Force max component initial, final = 0.711361 1.05761e-05 Final line search alpha, max atom move = 1 1.05761e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2768 | 3.2768 | 3.2768 | 0.0 | 80.33 Neigh | 0.48471 | 0.48471 | 0.48471 | 0.0 | 11.88 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 2.77 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.02 Other | | 0.2035 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 97 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 : 596656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596656 -378.236 -378.236 62.738391 -227.82907 -8.5323877 424.57663 -378.236 0 596700 -378.23676 -378.23676 -15.711562 -15.932609 -11.728082 -19.473995 -378.23676 0 596800 -378.23683 -378.23683 -0.54049962 -0.97212623 -0.83602393 0.1866513 -378.23683 0 596900 -378.23683 -378.23683 0.52391961 -0.76823787 1.1176228 1.2223739 -378.23683 0 597000 -378.23683 -378.23683 0.15779823 0.26009681 0.20542065 0.007877228 -378.23683 0 597100 -378.23683 -378.23683 9.6842956e-05 0.00025617911 -0.0002269936 0.00026134336 -378.23683 0 597200 -378.23683 -378.23683 6.407355e-06 -1.4733697e-05 3.0273228e-05 3.6825345e-06 -378.23683 0 597300 -378.23683 -378.23683 5.1446545e-09 -5.6468685e-08 1.2180608e-07 -4.9903432e-08 -378.23683 0 597380 -378.23683 -378.23683 -3.4717079e-09 -5.7308784e-09 -1.3775644e-09 -3.3066809e-09 -378.23683 0 Loop time of 6.27228 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 = -378.236003675 -378.236832916 -378.236832916 Force two-norm initial, final = 0.449978 8.3025e-12 Force max component initial, final = 0.375529 5.06982e-12 Final line search alpha, max atom move = 1 5.06982e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5141 | 5.5141 | 5.5141 | 0.0 | 87.91 Neigh | 0.27302 | 0.27302 | 0.27302 | 0.0 | 4.35 Comm | 0.1422 | 0.1422 | 0.1422 | 0.0 | 2.27 Output | 0.016565 | 0.016565 | 0.016565 | 0.0 | 0.26 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.03 Other | | 0.3248 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597380 -378.20603 -378.20603 38.382264 -87.639761 33.650342 169.13621 -378.20603 0 597400 -378.20623 -378.20623 0.11035699 -28.52199 28.803936 0.049125414 -378.20623 0 597500 -378.20627 -378.20627 -0.49166534 -0.70259916 0.43750191 -1.2098988 -378.20627 0 597600 -378.20627 -378.20627 -9.1628089 -11.052117 -3.3135929 -13.122717 -378.20627 0 597700 -378.20627 -378.20627 -0.4199805 1.4610982 -1.6312422 -1.0897976 -378.20627 0 597800 -378.20627 -378.20627 -0.38643822 -0.49932451 -0.34511284 -0.31487733 -378.20627 0 597900 -378.20627 -378.20627 0.067475975 0.08700597 0.0092793345 0.10614262 -378.20627 0 597940 -378.20627 -378.20627 0.016078214 0.078805669 -0.070756558 0.040185531 -378.20627 0 Loop time of 4.83796 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.206027587 -378.20627442 -378.20627442 Force two-norm initial, final = 0.189925 0.000106959 Force max component initial, final = 0.149614 6.9715e-05 Final line search alpha, max atom move = 1 6.9715e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0411 | 4.0411 | 4.0411 | 0.0 | 83.53 Neigh | 0.20177 | 0.20177 | 0.20177 | 0.0 | 4.17 Comm | 0.21311 | 0.21311 | 0.21311 | 0.0 | 4.40 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.03 Other | | 0.3805 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 597940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597940 -378.20045 -378.20045 60.085194 27.539785 36.128213 116.58758 -378.20045 0 598000 -378.20051 -378.20051 -1.119959 -0.97956238 -1.2793453 -1.1009694 -378.20051 0 598100 -378.20051 -378.20051 0.55054293 -0.28259523 -1.8062196 3.7404436 -378.20051 0 598200 -378.20051 -378.20051 0.20412541 -0.19753558 -0.25940951 1.0693213 -378.20051 0 598300 -378.20051 -378.20051 0.0074544353 0.011259333 0.02016686 -0.009062887 -378.20051 0 598400 -378.20051 -378.20051 0.00034723635 -0.00074052926 0.00027680898 0.0015054293 -378.20051 0 598500 -378.20051 -378.20051 3.9817447e-05 4.2704788e-05 3.514085e-05 4.1606703e-05 -378.20051 0 598600 -378.20051 -378.20051 1.0751109e-07 9.2526173e-07 -5.9039539e-07 -1.2333081e-08 -378.20051 0 598700 -378.20051 -378.20051 -1.9832021e-08 -1.430551e-08 -3.7422731e-08 -7.7678207e-09 -378.20051 0 598737 -378.20051 -378.20051 5.4461481e-08 3.1317722e-08 6.3909994e-08 6.8156727e-08 -378.20051 0 Loop time of 6.69418 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.200452611 -378.200509507 -378.200509507 Force two-norm initial, final = 0.11474 8.77153e-11 Force max component initial, final = 0.103135 6.02938e-11 Final line search alpha, max atom move = 1 6.02938e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8633 | 5.8633 | 5.8633 | 0.0 | 87.59 Neigh | 0.15074 | 0.15074 | 0.15074 | 0.0 | 2.25 Comm | 0.17576 | 0.17576 | 0.17576 | 0.0 | 2.63 Output | 0.016687 | 0.016687 | 0.016687 | 0.0 | 0.25 Modify | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.27 Other | | 0.4696 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 598737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598737 -378.21924 -378.21924 -59.497367 88.187395 70.917865 -337.59736 -378.21924 0 598800 -378.21943 -378.21943 -0.24977638 4.9484068 -3.7742377 -1.9234983 -378.21943 0 598900 -378.21944 -378.21944 3.4309728 0.56042752 7.566295 2.1661957 -378.21944 0 599000 -378.21945 -378.21945 -0.0013715495 0.35434576 0.15079506 -0.50925547 -378.21945 0 599100 -378.21945 -378.21945 -0.0043483272 -0.028699122 -0.028110908 0.043765049 -378.21945 0 599184 -378.21945 -378.21945 -5.6741175e-05 -0.0004006438 0.00031876551 -8.8345231e-05 -378.21945 0 Loop time of 4.05364 on 1 procs for 447 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 = -378.219235384 -378.21944725 -378.21944725 Force two-norm initial, final = 0.320268 6.57695e-07 Force max component initial, final = 0.298659 3.54403e-07 Final line search alpha, max atom move = 1 3.54403e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0484 | 3.0484 | 3.0484 | 0.0 | 75.20 Neigh | 0.39975 | 0.39975 | 0.39975 | 0.0 | 9.86 Comm | 0.20525 | 0.20525 | 0.20525 | 0.0 | 5.06 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.02 Other | | 0.3991 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 599184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599184 -378.26226 -378.26226 -83.494955 120.25188 71.790641 -442.52738 -378.26226 0 599200 -378.26274 -378.26274 49.206277 128.34635 60.225159 -40.952678 -378.26274 0 599300 -378.26287 -378.26287 -7.2529612 6.2707412 -37.176208 9.1465833 -378.26287 0 599400 -378.26287 -378.26287 0.3784272 2.8100194 0.75565983 -2.4303976 -378.26287 0 599500 -378.26287 -378.26287 -0.33461459 -0.13086711 -0.065448985 -0.80752766 -378.26287 0 599600 -378.26287 -378.26287 -0.0073772171 -0.034066286 -0.038321601 0.050256236 -378.26287 0 599700 -378.26287 -378.26287 -0.0027994473 -0.0002334109 0.0042229863 -0.012387917 -378.26287 0 599800 -378.26287 -378.26287 7.3469541e-05 -5.4078625e-05 9.6949253e-05 0.000177538 -378.26287 0 599900 -378.26287 -378.26287 -1.4356237e-05 -1.4694824e-05 -1.6118928e-05 -1.2254958e-05 -378.26287 0 600000 -378.26287 -378.26287 -5.2949756e-08 5.6302074e-08 -1.0709713e-07 -1.0805421e-07 -378.26287 0 600041 -378.26287 -378.26287 -2.4451829e-08 -4.3313287e-09 -4.5787104e-08 -2.3237053e-08 -378.26287 0 Loop time of 7.41569 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.262259243 -378.262874173 -378.262874173 Force two-norm initial, final = 0.428321 4.74591e-11 Force max component initial, final = 0.391463 4.04996e-11 Final line search alpha, max atom move = 1 4.04996e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1182 | 6.1182 | 6.1182 | 0.0 | 82.50 Neigh | 0.32431 | 0.32431 | 0.32431 | 0.0 | 4.37 Comm | 0.29642 | 0.29642 | 0.29642 | 0.0 | 4.00 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.03 Other | | 0.6746 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600041 -378.32898 -378.32898 -176.94972 200.74783 4.7767269 -736.37371 -378.32898 0 600100 -378.33036 -378.33036 -53.667755 -139.12923 -0.29745444 -21.576585 -378.33036 0 600200 -378.33043 -378.33043 -36.581549 -44.036792 -26.863736 -38.844119 -378.33043 0 600300 -378.33043 -378.33043 0.11822028 0.21200698 0.10288692 0.039766945 -378.33043 0 600400 -378.33043 -378.33043 0.16837905 0.14436848 0.19230297 0.16846569 -378.33043 0 600442 -378.33043 -378.33043 -0.0048385641 0.029710574 0.060310591 -0.10453686 -378.33043 0 Loop time of 3.82987 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.328981707 -378.33043268 -378.33043268 Force two-norm initial, final = 0.700241 0.000110418 Force max component initial, final = 0.651344 9.24697e-05 Final line search alpha, max atom move = 1 9.24697e-05 Iterations, force evaluations = 401 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7409 | 2.7409 | 2.7409 | 0.0 | 71.57 Neigh | 0.51889 | 0.51889 | 0.51889 | 0.0 | 13.55 Comm | 0.19663 | 0.19663 | 0.19663 | 0.0 | 5.13 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.02 Other | | 0.3724 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 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 : 600442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600442 -378.41953 -378.41953 -270.45472 226.84733 -68.554542 -969.65695 -378.41953 0 600500 -378.42202 -378.42202 -24.075358 -37.994968 -42.357541 8.1264334 -378.42202 0 600600 -378.42215 -378.42215 -12.630748 -18.730272 -19.451241 0.28926796 -378.42215 0 600700 -378.42217 -378.42217 -0.0011787033 2.5625677 -4.5657846 1.9996809 -378.42217 0 600800 -378.42217 -378.42217 -0.23432485 -0.76843453 -0.33264962 0.39810962 -378.42217 0 600900 -378.42217 -378.42217 -0.42584259 -0.31600115 -0.38211074 -0.57941588 -378.42217 0 601000 -378.42217 -378.42217 -0.058356173 -0.028557813 0.032888497 -0.1793992 -378.42217 0 601100 -378.42217 -378.42217 -0.065187393 -0.006920426 -0.043476926 -0.14516483 -378.42217 0 601200 -378.42217 -378.42217 0.00016545325 -0.0043910523 -0.005668818 0.01055623 -378.42217 0 601300 -378.42217 -378.42217 -2.8904347e-05 4.0811573e-05 5.8665486e-05 -0.0001861901 -378.42217 0 601400 -378.42217 -378.42217 8.0877366e-07 -2.7673822e-06 2.3672273e-05 -1.847857e-05 -378.42217 0 601418 -378.42217 -378.42217 4.2646393e-06 6.0806906e-06 1.5545017e-06 5.1587255e-06 -378.42217 0 Loop time of 9.69625 on 1 procs for 976 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 = -378.419532024 -378.42216897 -378.42216897 Force two-norm initial, final = 0.917283 7.64943e-09 Force max component initial, final = 0.857539 5.37572e-09 Final line search alpha, max atom move = 1 5.37572e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0246 | 7.0246 | 7.0246 | 0.0 | 72.45 Neigh | 1.4241 | 1.4241 | 1.4241 | 0.0 | 14.69 Comm | 0.36205 | 0.36205 | 0.36205 | 0.0 | 3.73 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.034815 | 0.034815 | 0.034815 | 0.0 | 0.36 Other | | 0.8503 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 328 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601418 -378.53287 -378.53287 -313.59587 267.95113 -47.370189 -1161.3685 -378.53287 0 601500 -378.53662 -378.53662 -4.4031694 -11.181901 36.124525 -38.152132 -378.53662 0 601600 -378.53671 -378.53671 -12.81524 -8.7066138 -16.067148 -13.671959 -378.53671 0 601700 -378.53671 -378.53671 0.020940989 -0.0017102306 -0.02057867 0.085111866 -378.53671 0 601800 -378.53671 -378.53671 0.23941452 0.01630406 0.32360615 0.37833334 -378.53671 0 601900 -378.53671 -378.53671 -0.10172518 -0.15089475 -0.097370852 -0.056909922 -378.53671 0 602000 -378.53671 -378.53671 -0.086961605 -0.056292083 0.095946433 -0.30053917 -378.53671 0 602100 -378.53671 -378.53671 -0.020016319 -0.030313804 -0.020354116 -0.0093810368 -378.53671 0 602200 -378.53671 -378.53671 -9.9852895e-05 -0.00023666517 -0.00017848127 0.00011558776 -378.53671 0 602300 -378.53671 -378.53671 -4.7745485e-08 -1.8065278e-06 -4.478508e-06 6.1417993e-06 -378.53671 0 602369 -378.53671 -378.53671 -6.0543248e-09 -5.2819657e-09 7.8783002e-10 -1.3668839e-08 -378.53671 0 Loop time of 8.28068 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.532874646 -378.53670878 -378.53670878 Force two-norm initial, final = 1.09693 1.36516e-11 Force max component initial, final = 1.0268 1.20853e-11 Final line search alpha, max atom move = 1 1.20853e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5451 | 6.5451 | 6.5451 | 0.0 | 79.04 Neigh | 0.40493 | 0.40493 | 0.40493 | 0.0 | 4.89 Comm | 0.33915 | 0.33915 | 0.33915 | 0.0 | 4.10 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.034563 | 0.034563 | 0.034563 | 0.0 | 0.42 Other | | 0.9565 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 602369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602369 -378.66536 -378.66536 -276.68743 387.95059 29.352592 -1247.3655 -378.66536 0 602400 -378.6695 -378.6695 153.30097 271.14661 112.15689 76.599413 -378.6695 0 602500 -378.67006 -378.67006 11.315029 36.275248 21.459415 -23.789575 -378.67006 0 602600 -378.67012 -378.67012 0.21741658 0.42905815 -1.6988421 1.9220337 -378.67012 0 602700 -378.67012 -378.67012 2.1186589 0.77946135 4.9449513 0.63156393 -378.67012 0 602800 -378.67012 -378.67012 0.039069299 0.049421852 0.19018299 -0.12239694 -378.67012 0 602900 -378.67012 -378.67012 0.082209376 0.10856275 -0.016496037 0.15456142 -378.67012 0 603000 -378.67012 -378.67012 -0.0015655308 0.059581003 0.070490695 -0.13476829 -378.67012 0 603100 -378.67012 -378.67012 -0.011160494 -0.089023144 0.095290198 -0.039748536 -378.67012 0 603200 -378.67012 -378.67012 -1.3979578e-05 1.0657656e-05 3.3152542e-05 -8.5748931e-05 -378.67012 0 603221 -378.67012 -378.67012 3.1115321e-06 5.5405341e-05 3.9544112e-05 -8.5614857e-05 -378.67012 0 Loop time of 8.02195 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 = -378.665363996 -378.670117502 -378.670117502 Force two-norm initial, final = 1.2039 9.70062e-08 Force max component initial, final = 1.10248 7.56791e-08 Final line search alpha, max atom move = 1 7.56791e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0482 | 6.0482 | 6.0482 | 0.0 | 75.40 Neigh | 1.0075 | 1.0075 | 1.0075 | 0.0 | 12.56 Comm | 0.37476 | 0.37476 | 0.37476 | 0.0 | 4.67 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0182 | 0.0182 | 0.0182 | 0.0 | 0.23 Other | | 0.5729 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 206 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603221 -378.81205 -378.81205 -300.61628 401.09831 51.527754 -1354.4749 -378.81205 0 603300 -378.81762 -378.81762 110.03914 160.33751 157.799 11.980898 -378.81762 0 603400 -378.8178 -378.8178 4.3557406 12.817157 13.182562 -12.932497 -378.8178 0 603500 -378.81781 -378.81781 -1.4127167 -1.628206 0.2588545 -2.8687986 -378.81781 0 603600 -378.81781 -378.81781 0.01062452 0.062519247 -0.32215523 0.29150955 -378.81781 0 603700 -378.81781 -378.81781 0.0035129578 0.075514428 0.14091314 -0.20588869 -378.81781 0 603800 -378.81781 -378.81781 0.00044818953 -0.0072732967 -0.011894967 0.020512833 -378.81781 0 603813 -378.81781 -378.81781 -0.0012069318 0.014146987 0.0087324848 -0.026500267 -378.81781 0 Loop time of 6.41705 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.8120507 -378.817811747 -378.817811747 Force two-norm initial, final = 1.30351 2.89676e-05 Force max component initial, final = 1.19682 2.3419e-05 Final line search alpha, max atom move = 1 2.3419e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3391 | 4.3391 | 4.3391 | 0.0 | 67.62 Neigh | 1.4094 | 1.4094 | 1.4094 | 0.0 | 21.96 Comm | 0.27462 | 0.27462 | 0.27462 | 0.0 | 4.28 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.02 Other | | 0.3923 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 307 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603813 -378.96676 -378.96676 -286.8981 451.81782 85.770996 -1398.2831 -378.96676 0 603900 -378.97296 -378.97296 -0.099170984 15.268653 13.560206 -29.126373 -378.97296 0 604000 -378.97309 -378.97309 4.3081013 1.4503073 8.3304053 3.1435913 -378.97309 0 604100 -378.9731 -378.9731 -2.1843545 0.32736539 -3.3453673 -3.5350616 -378.9731 0 604200 -378.9731 -378.9731 0.43556863 0.75889515 0.26349029 0.28432045 -378.9731 0 604300 -378.9731 -378.9731 0.015995653 0.012042424 -0.003248276 0.039192811 -378.9731 0 604400 -378.9731 -378.9731 0.1044075 0.090618944 0.15188287 0.070720678 -378.9731 0 604500 -378.9731 -378.9731 0.00077648732 0.00012175433 -0.0017511025 0.0039588101 -378.9731 0 604600 -378.9731 -378.9731 -2.343401e-05 -2.0441403e-05 -2.5623801e-05 -2.4236827e-05 -378.9731 0 604700 -378.9731 -378.9731 9.4208282e-08 7.3951498e-08 9.5164483e-08 1.1350887e-07 -378.9731 0 604770 -378.9731 -378.9731 -1.0900511e-09 -1.421958e-09 -7.6597416e-10 -1.0822212e-09 -378.9731 0 Loop time of 8.71359 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 = -378.966758698 -378.973099445 -378.973099445 Force two-norm initial, final = 1.35729 3.57852e-12 Force max component initial, final = 1.23517 1.25542e-12 Final line search alpha, max atom move = 1 1.25542e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0679 | 7.0679 | 7.0679 | 0.0 | 81.11 Neigh | 0.84689 | 0.84689 | 0.84689 | 0.0 | 9.72 Comm | 0.26021 | 0.26021 | 0.26021 | 0.0 | 2.99 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.02 Other | | 0.536 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604770 -379.12241 -379.12241 -283.84421 409.86648 123.98145 -1385.3805 -379.12241 0 604800 -379.12787 -379.12787 -70.224191 -139.48508 -114.72147 43.533975 -379.12787 0 604900 -379.12877 -379.12877 -5.4625331 -0.54594728 -17.026426 1.1847738 -379.12877 0 605000 -379.12883 -379.12883 -1.8413341 -1.3704806 -0.74500931 -3.4085123 -379.12883 0 605100 -379.12883 -379.12883 -0.71192464 -0.31172633 0.16413636 -1.9881839 -379.12883 0 605200 -379.12883 -379.12883 1.1026433 0.23338435 2.1276718 0.94687377 -379.12883 0 605300 -379.12883 -379.12883 0.055560994 0.063660672 -0.011888163 0.11491047 -379.12883 0 605400 -379.12883 -379.12883 0.016326434 -0.027414686 0.033375707 0.043018281 -379.12883 0 605403 -379.12883 -379.12883 -0.048362368 -0.019569341 -0.13527579 0.0097580243 -379.12883 0 Loop time of 6.14945 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.122411913 -379.1288315 -379.1288315 Force two-norm initial, final = 1.33871 0.000123563 Force max component initial, final = 1.22343 0.000119434 Final line search alpha, max atom move = 1 0.000119434 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2751 | 4.2751 | 4.2751 | 0.0 | 69.52 Neigh | 0.83103 | 0.83103 | 0.83103 | 0.0 | 13.51 Comm | 0.24793 | 0.24793 | 0.24793 | 0.0 | 4.03 Output | 0.016561 | 0.016561 | 0.016561 | 0.0 | 0.27 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.02 Other | | 0.7775 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 198 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605403 -379.27062 -379.27062 -313.36596 319.48096 98.261429 -1357.8403 -379.27062 0 605500 -379.27659 -379.27659 -56.571531 -113.02941 -16.692657 -39.992526 -379.27659 0 605600 -379.27673 -379.27673 -0.35932773 -1.4167126 -0.75148532 1.0902147 -379.27673 0 605700 -379.27673 -379.27673 1.2228806 0.98237366 1.6558105 1.0304575 -379.27673 0 605800 -379.27673 -379.27673 -0.20822349 -0.25135342 -0.20646531 -0.16685174 -379.27673 0 605900 -379.27673 -379.27673 -0.0021324266 -0.0054248515 0.016347644 -0.017320072 -379.27673 0 606000 -379.27673 -379.27673 -3.4549331e-05 -0.00015383858 -0.00011084272 0.00016103331 -379.27673 0 606036 -379.27673 -379.27673 -0.00010527345 -0.0001373477 -0.0001155118 -6.2960843e-05 -379.27673 0 Loop time of 5.94779 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.270615512 -379.276727783 -379.276727783 Force two-norm initial, final = 1.29033 1.68892e-07 Force max component initial, final = 1.19879 1.21198e-07 Final line search alpha, max atom move = 1 1.21198e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5716 | 4.5716 | 4.5716 | 0.0 | 76.86 Neigh | 0.65378 | 0.65378 | 0.65378 | 0.0 | 10.99 Comm | 0.28908 | 0.28908 | 0.28908 | 0.0 | 4.86 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.02 Other | | 0.4317 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606036 -379.403 -379.403 -281.35848 206.76848 149.68412 -1200.5281 -379.403 0 606100 -379.40769 -379.40769 -22.059852 15.706759 10.191348 -92.077662 -379.40769 0 606200 -379.40789 -379.40789 -6.2575461 -12.218361 -1.4687117 -5.085566 -379.40789 0 606300 -379.40789 -379.40789 -0.43727289 -0.010546846 -1.813601 0.51232916 -379.40789 0 606400 -379.40789 -379.40789 -1.828009 1.0417726 -3.0928266 -3.432973 -379.40789 0 606500 -379.40789 -379.40789 0.053408503 -0.00085770007 0.13579041 0.025292797 -379.40789 0 606575 -379.40789 -379.40789 0.0033031784 0.003584238 0.0027435315 0.0035817656 -379.40789 0 Loop time of 5.27331 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.402998761 -379.407893206 -379.407893206 Force two-norm initial, final = 1.13384 6.81312e-06 Force max component initial, final = 1.05961 3.16221e-06 Final line search alpha, max atom move = 1 3.16221e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9767 | 3.9767 | 3.9767 | 0.0 | 75.41 Neigh | 0.76255 | 0.76255 | 0.76255 | 0.0 | 14.46 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 2.95 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.02 Other | | 0.3771 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 170 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 : 606575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606575 -379.50975 -379.50975 -257.21596 76.189753 255.56225 -1103.3999 -379.50975 0 606600 -379.51291 -379.51291 86.605195 78.837564 326.09316 -145.11514 -379.51291 0 606700 -379.51323 -379.51323 -15.777258 -20.232497 -45.650357 18.551078 -379.51323 0 606800 -379.51336 -379.51336 32.774498 27.56753 36.747088 34.008876 -379.51336 0 606900 -379.51337 -379.51337 1.3767441 -0.17190464 5.050073 -0.74793625 -379.51337 0 607000 -379.51337 -379.51337 0.028875999 -0.007339009 -0.17383033 0.26779733 -379.51337 0 607100 -379.51337 -379.51337 -0.097912389 -0.11414538 -0.060139459 -0.11945232 -379.51337 0 607200 -379.51337 -379.51337 0.0077304817 0.024449707 0.0051575407 -0.0064158021 -379.51337 0 607300 -379.51337 -379.51337 2.8020042e-05 7.972386e-05 9.7600992e-05 -9.3264727e-05 -379.51337 0 607400 -379.51337 -379.51337 -3.7254589e-08 1.2331995e-07 -4.2394877e-08 -1.9268884e-07 -379.51337 0 607500 -379.51337 -379.51337 2.2483287e-09 2.198971e-09 1.4275003e-09 3.1185147e-09 -379.51337 0 607600 -379.51337 -379.51337 -7.5624105e-10 -2.1164932e-09 -6.6310286e-10 5.1087288e-10 -379.51337 0 607700 -379.51337 -379.51337 -2.9778063e-09 -1.4465452e-09 -3.081533e-09 -4.4053407e-09 -379.51337 0 607800 -379.51337 -379.51337 -1.1710444e-09 -3.3258538e-09 3.7071086e-11 -2.2435067e-10 -379.51337 0 607900 -379.51337 -379.51337 4.9766308e-10 -4.653025e-09 2.0083279e-09 4.1376864e-09 -379.51337 0 607949 -379.51337 -379.51337 8.7483463e-10 1.1126183e-09 1.3480606e-09 1.6382502e-10 -379.51337 0 Loop time of 12.4406 on 1 procs for 1374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.50975039 -379.513372016 -379.513372016 Force two-norm initial, final = 1.03847 2.22629e-12 Force max component initial, final = 0.973645 1.18911e-12 Final line search alpha, max atom move = 1 1.18911e-12 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7527 | 9.7527 | 9.7527 | 0.0 | 78.39 Neigh | 0.94911 | 0.94911 | 0.94911 | 0.0 | 7.63 Comm | 0.46903 | 0.46903 | 0.46903 | 0.0 | 3.77 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Modify | 0.0030029 | 0.0030029 | 0.0030029 | 0.0 | 0.02 Other | | 1.266 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 226 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607949 -379.58399 -379.58399 -150.17941 -69.739555 257.06518 -637.86386 -379.58399 0 608000 -379.5854 -379.5854 25.838941 38.368967 35.757927 3.3899283 -379.5854 0 608100 -379.58552 -379.58552 0.26747642 -0.39319821 0.41168928 0.7839382 -379.58552 0 608200 -379.58553 -379.58553 -0.48708117 -0.59086559 0.0026899148 -0.87306783 -379.58553 0 608300 -379.58553 -379.58553 -0.045788548 -0.046150958 -0.057300119 -0.033914567 -379.58553 0 608400 -379.58553 -379.58553 0.017022982 0.11628892 0.0062514764 -0.071471451 -379.58553 0 608500 -379.58553 -379.58553 -0.042564825 -0.037160453 -0.044407764 -0.046126259 -379.58553 0 608600 -379.58553 -379.58553 0.0042927384 0.004889899 -0.017703899 0.025692215 -379.58553 0 608609 -379.58553 -379.58553 0.018107456 0.015936398 0.01999947 0.018386501 -379.58553 0 Loop time of 6.2483 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.583991591 -379.585529018 -379.585529018 Force two-norm initial, final = 0.639133 3.83557e-05 Force max component initial, final = 0.562704 1.76387e-05 Final line search alpha, max atom move = 1 1.76387e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4464 | 4.4464 | 4.4464 | 0.0 | 71.16 Neigh | 0.81258 | 0.81258 | 0.81258 | 0.0 | 13.00 Comm | 0.27947 | 0.27947 | 0.27947 | 0.0 | 4.47 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.017656 | 0.017656 | 0.017656 | 0.0 | 0.28 Other | | 0.6919 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 166 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608609 -379.62199 -379.62199 -41.674892 -182.33569 366.75088 -309.43987 -379.62199 0 608700 -379.6224 -379.6224 14.38383 18.58826 -4.6292211 29.192452 -379.6224 0 608800 -379.62241 -379.62241 -0.011242268 1.1559973 -0.94261045 -0.2471137 -379.62241 0 608900 -379.62241 -379.62241 -0.21113429 -0.84394089 -0.34077978 0.55131781 -379.62241 0 609000 -379.62241 -379.62241 0.00051770314 0.00037629306 2.8370305e-05 0.0011484461 -379.62241 0 609100 -379.62241 -379.62241 6.9675865e-05 6.5579341e-05 7.7748229e-05 6.5700026e-05 -379.62241 0 609120 -379.62241 -379.62241 1.09926e-05 4.8014271e-05 4.1705454e-05 -5.6741924e-05 -379.62241 0 Loop time of 4.60687 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.621988424 -379.622409899 -379.622409899 Force two-norm initial, final = 0.463051 7.57402e-08 Force max component initial, final = 0.323498 5.00542e-08 Final line search alpha, max atom move = 1 5.00542e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3757 | 3.3757 | 3.3757 | 0.0 | 73.28 Neigh | 0.34846 | 0.34846 | 0.34846 | 0.0 | 7.56 Comm | 0.23697 | 0.23697 | 0.23697 | 0.0 | 5.14 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.02 Other | | 0.6444 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609120 -379.62482 -379.62482 18.200262 -460.14485 353.12513 161.6205 -379.62482 0 609200 -379.62501 -379.62501 2.711083 2.6177314 -1.5034432 7.0189607 -379.62501 0 609300 -379.62502 -379.62502 2.8464102 4.6926224 13.54933 -9.7027219 -379.62502 0 609400 -379.62502 -379.62502 0.14144569 1.4393482 -2.3286068 1.3135957 -379.62502 0 609500 -379.62502 -379.62502 -0.16783813 -0.42140457 -0.83957423 0.75746441 -379.62502 0 609600 -379.62502 -379.62502 -0.33903155 -0.95253724 -0.085491469 0.020934074 -379.62502 0 609700 -379.62502 -379.62502 0.075249566 0.42709522 -0.019196212 -0.18215031 -379.62502 0 609800 -379.62502 -379.62502 0.0032369152 -0.12919038 0.02701603 0.1118851 -379.62502 0 609900 -379.62502 -379.62502 0.0072990227 0.0096706356 0.0082131712 0.0040132614 -379.62502 0 610000 -379.62502 -379.62502 1.3944954e-05 2.3823752e-06 1.7965481e-05 2.1487004e-05 -379.62502 0 610100 -379.62502 -379.62502 8.5665563e-06 4.6190561e-06 -1.1049421e-05 3.2130034e-05 -379.62502 0 610112 -379.62502 -379.62502 1.4168907e-05 2.2733917e-05 9.7284896e-06 1.0044315e-05 -379.62502 0 Loop time of 8.66028 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624816176 -379.625023451 -379.625023451 Force two-norm initial, final = 0.532135 2.35862e-08 Force max component initial, final = 0.405863 2.00575e-08 Final line search alpha, max atom move = 1 2.00575e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3683 | 7.3683 | 7.3683 | 0.0 | 85.08 Neigh | 0.3454 | 0.3454 | 0.3454 | 0.0 | 3.99 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 3.05 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 Modify | 0.050986 | 0.050986 | 0.050986 | 0.0 | 0.59 Other | | 0.6308 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 610112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610112 -379.59714 -379.59714 95.71591 -462.71422 437.91899 311.94296 -379.59714 0 610200 -379.59766 -379.59766 18.717993 29.909975 27.658217 -1.4142133 -379.59766 0 610300 -379.59769 -379.59769 1.7859661 5.0910599 -3.2622219 3.5290604 -379.59769 0 610400 -379.59769 -379.59769 -0.55703322 -0.22686571 -0.45050513 -0.99372882 -379.59769 0 610500 -379.59769 -379.59769 -0.89225199 -0.81674266 -1.5611533 -0.29886002 -379.59769 0 610600 -379.59769 -379.59769 -0.10238811 -0.02827878 -0.078854487 -0.20003107 -379.59769 0 610700 -379.59769 -379.59769 0.006463261 0.028960773 0.022318984 -0.031889975 -379.59769 0 610707 -379.59769 -379.59769 0.013769366 0.015990226 0.014394909 0.010922963 -379.59769 0 Loop time of 5.63504 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 = -379.597141959 -379.597688283 -379.597688283 Force two-norm initial, final = 0.631191 2.20355e-05 Force max component initial, final = 0.408135 1.41098e-05 Final line search alpha, max atom move = 1 1.41098e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3473 | 4.3473 | 4.3473 | 0.0 | 77.15 Neigh | 0.67266 | 0.67266 | 0.67266 | 0.0 | 11.94 Comm | 0.18579 | 0.18579 | 0.18579 | 0.0 | 3.30 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.02 Other | | 0.4276 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 144 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 : 610707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610707 -379.54715 -379.54715 112.22994 -445.57407 447.09663 335.16727 -379.54715 0 610800 -379.54794 -379.54794 -2.7437976 -0.86299456 -1.3549744 -6.0134237 -379.54794 0 610900 -379.54795 -379.54795 -0.66288119 -2.895383 -0.99538249 1.9021219 -379.54795 0 611000 -379.54795 -379.54795 -0.28146718 -0.13792546 0.43447255 -1.1409486 -379.54795 0 611100 -379.54795 -379.54795 0.76685935 0.52720092 1.0725746 0.70080248 -379.54795 0 611200 -379.54795 -379.54795 0.028841402 0.014395748 0.0019168624 0.070211595 -379.54795 0 611247 -379.54795 -379.54795 -0.0070711811 0.040752128 -0.0007329367 -0.061232735 -379.54795 0 Loop time of 4.71905 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547149344 -379.547953367 -379.547953367 Force two-norm initial, final = 0.64556 7.11572e-05 Force max component initial, final = 0.394409 5.40154e-05 Final line search alpha, max atom move = 1 5.40154e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1763 | 4.1763 | 4.1763 | 0.0 | 88.50 Neigh | 0.22927 | 0.22927 | 0.22927 | 0.0 | 4.86 Comm | 0.082153 | 0.082153 | 0.082153 | 0.0 | 1.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.033658 | 0.033658 | 0.033658 | 0.0 | 0.71 Other | | 0.1974 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 611247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611247 -379.48181 -379.48181 118.1629 -649.46658 414.02985 589.92542 -379.48181 0 611300 -379.48309 -379.48309 11.045789 -29.685396 -0.37146862 63.194233 -379.48309 0 611400 -379.48316 -379.48316 5.6180581 -12.665302 29.442907 0.076569504 -379.48316 0 611500 -379.48316 -379.48316 -0.82183792 -0.42552782 -0.85359913 -1.1863868 -379.48316 0 611600 -379.48316 -379.48316 -0.018720027 1.334157 -0.59448328 -0.7958338 -379.48316 0 611700 -379.48316 -379.48316 0.0016978184 0.00038573742 -0.0043929087 0.0091006265 -379.48316 0 611800 -379.48316 -379.48316 -0.00082469875 0.0017050569 -0.0057416127 0.0015624595 -379.48316 0 611884 -379.48316 -379.48316 -1.8876183e-06 -0.00027642549 0.00016025228 0.00011051036 -379.48316 0 Loop time of 5.78213 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 = -379.481808845 -379.483163697 -379.483163697 Force two-norm initial, final = 0.873666 2.99852e-07 Force max component initial, final = 0.572981 2.4398e-07 Final line search alpha, max atom move = 1 2.4398e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5151 | 4.5151 | 4.5151 | 0.0 | 78.09 Neigh | 0.46855 | 0.46855 | 0.46855 | 0.0 | 8.10 Comm | 0.33565 | 0.33565 | 0.33565 | 0.0 | 5.80 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.02 Other | | 0.4612 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 110 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 : 611884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611884 -379.40967 -379.40967 63.121685 -644.35097 373.97497 459.74106 -379.40967 0 611900 -379.41077 -379.41077 -22.352108 -165.53531 -26.802102 125.28109 -379.41077 0 612000 -379.41123 -379.41123 -25.109876 -33.541746 -21.412919 -20.374964 -379.41123 0 612100 -379.41126 -379.41126 -7.7145363 -6.9305221 -8.6130082 -7.6000786 -379.41126 0 612200 -379.41127 -379.41127 2.7026023 3.5999848 4.0074258 0.50039619 -379.41127 0 612300 -379.41127 -379.41127 -0.47331209 0.20647277 -0.36080332 -1.2656057 -379.41127 0 612400 -379.41127 -379.41127 -0.0077655134 -0.083230076 -0.17223925 0.23217279 -379.41127 0 612500 -379.41127 -379.41127 -0.065523949 -0.066471216 -0.35950636 0.22940573 -379.41127 0 612600 -379.41127 -379.41127 0.0010587039 -0.010674153 -0.01723334 0.031083604 -379.41127 0 612629 -379.41127 -379.41127 0.0085917087 0.0091204356 0.010079346 0.0065753441 -379.41127 0 Loop time of 6.68062 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.409667896 -379.411266467 -379.411266467 Force two-norm initial, final = 0.794293 2.44227e-05 Force max component initial, final = 0.568521 8.89226e-06 Final line search alpha, max atom move = 1 8.89226e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8569 | 5.8569 | 5.8569 | 0.0 | 87.67 Neigh | 0.47469 | 0.47469 | 0.47469 | 0.0 | 7.11 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 1.52 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.02 Other | | 0.2454 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 612629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612629 -379.33905 -379.33905 134.13345 -559.45714 328.54589 633.31162 -379.33905 0 612700 -379.34076 -379.34076 -13.173082 -36.306193 -29.280681 26.067626 -379.34076 0 612800 -379.34082 -379.34082 2.1521706 -1.5144483 2.9750182 4.9959421 -379.34082 0 612900 -379.34083 -379.34083 2.5161545 1.6457338 4.3206498 1.5820799 -379.34083 0 613000 -379.34083 -379.34083 -0.016148772 0.0063711551 -0.0077902122 -0.04702726 -379.34083 0 613071 -379.34083 -379.34083 -0.024500399 -0.041712592 -0.017054021 -0.014734585 -379.34083 0 Loop time of 4.12236 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.33905116 -379.340830764 -379.340830764 Force two-norm initial, final = 0.821249 5.93867e-05 Force max component initial, final = 0.558842 3.68242e-05 Final line search alpha, max atom move = 1 3.68242e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.372 | 3.372 | 3.372 | 0.0 | 81.80 Neigh | 0.39701 | 0.39701 | 0.39701 | 0.0 | 9.63 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 3.22 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.02 Other | | 0.2193 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 613071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613071 -379.27763 -379.27763 94.63127 -476.99054 208.90935 551.97499 -379.27763 0 613100 -379.27855 -379.27855 55.038691 -30.594395 160.52457 35.185896 -379.27855 0 613200 -379.27868 -379.27868 -0.041699079 0.08499058 2.5001202 -2.710208 -379.27868 0 613300 -379.27869 -379.27869 0.28212516 -0.48512303 1.023142 0.30835648 -379.27869 0 613400 -379.27869 -379.27869 0.2217234 -0.076716713 0.2985511 0.44333582 -379.27869 0 613500 -379.27869 -379.27869 -0.01882675 0.043452413 0.038771919 -0.13870458 -379.27869 0 613600 -379.27869 -379.27869 -0.009631582 -0.0098521546 -0.037627973 0.018585382 -379.27869 0 613653 -379.27869 -379.27869 0.041088261 0.086341456 0.041395409 -0.0044720827 -379.27869 0 Loop time of 5.07825 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.277625248 -379.278685752 -379.278685752 Force two-norm initial, final = 0.688596 9.01e-05 Force max component initial, final = 0.487149 7.62241e-05 Final line search alpha, max atom move = 1 7.62241e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.407 | 4.407 | 4.407 | 0.0 | 86.78 Neigh | 0.31232 | 0.31232 | 0.31232 | 0.0 | 6.15 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 2.30 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.03 Other | | 0.2405 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 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 : 613653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613653 -379.22935 -379.22935 116.57499 -297.51189 196.79529 450.44158 -379.22935 0 613700 -379.22998 -379.22998 8.7964486 19.833937 12.177215 -5.6218059 -379.22998 0 613800 -379.23004 -379.23004 0.34651582 3.4541739 -7.0230041 4.6083777 -379.23004 0 613900 -379.23004 -379.23004 -0.038469376 0.062813171 -0.11724907 -0.06097223 -379.23004 0 614000 -379.23004 -379.23004 -0.0013841835 0.0040252816 -0.0079985407 -0.00017929144 -379.23004 0 614100 -379.23004 -379.23004 -9.1948309e-06 -9.3757441e-05 5.2203667e-05 1.3969281e-05 -379.23004 0 614200 -379.23004 -379.23004 8.4668701e-09 9.465744e-09 9.8875697e-09 6.0472966e-09 -379.23004 0 614209 -379.23004 -379.23004 -1.1297925e-08 -2.0327273e-08 -3.3192217e-09 -1.0247281e-08 -379.23004 0 Loop time of 4.9772 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.229348486 -379.230037158 -379.230037158 Force two-norm initial, final = 0.523467 2.39061e-11 Force max component initial, final = 0.397573 1.79456e-11 Final line search alpha, max atom move = 1 1.79456e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.009 | 4.009 | 4.009 | 0.0 | 80.55 Neigh | 0.35133 | 0.35133 | 0.35133 | 0.0 | 7.06 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 3.02 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.02 Other | | 0.4652 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 614209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614209 -379.19677 -379.19677 16.548204 -258.03465 70.010433 237.66883 -379.19677 0 614300 -379.19702 -379.19702 2.0074927 2.7707905 1.6501437 1.6015439 -379.19702 0 614400 -379.19703 -379.19703 -1.0459563 -2.2862122 1.1957761 -2.0474328 -379.19703 0 614500 -379.19703 -379.19703 -0.088987765 -0.078554418 -0.10364807 -0.084760809 -379.19703 0 614600 -379.19703 -379.19703 0.010862952 0.0098845176 0.075512096 -0.052807758 -379.19703 0 614700 -379.19703 -379.19703 0.022095932 0.083654412 0.0094152975 -0.026781914 -379.19703 0 614800 -379.19703 -379.19703 5.2323323e-05 0.0003511137 6.6445096e-05 -0.00026058882 -379.19703 0 614900 -379.19703 -379.19703 2.9692754e-06 1.1952314e-06 7.793569e-06 -8.0974134e-08 -379.19703 0 615000 -379.19703 -379.19703 -2.0750963e-08 -2.6747623e-08 -1.2405493e-08 -2.3099774e-08 -379.19703 0 615100 -379.19703 -379.19703 7.1762965e-10 -1.1913126e-09 2.7170041e-09 6.271974e-10 -379.19703 0 615141 -379.19703 -379.19703 1.2318804e-09 2.6429523e-09 1.5386951e-10 8.988194e-10 -379.19703 0 Loop time of 7.90039 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.196772278 -379.19702876 -379.19702876 Force two-norm initial, final = 0.326072 2.94988e-12 Force max component initial, final = 0.227771 2.33327e-12 Final line search alpha, max atom move = 1 2.33327e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.854 | 6.854 | 6.854 | 0.0 | 86.76 Neigh | 0.21766 | 0.21766 | 0.21766 | 0.0 | 2.76 Comm | 0.20108 | 0.20108 | 0.20108 | 0.0 | 2.55 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.03 Other | | 0.6251 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 45 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 : 615141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615141 -379.18239 -379.18239 -65.687627 -203.00472 -4.595061 10.536899 -379.18239 0 615200 -379.18243 -379.18243 -2.1784868 0.47692512 -3.7626188 -3.2497666 -379.18243 0 615300 -379.18243 -379.18243 -0.79523147 -0.7456781 -1.1158945 -0.52412185 -379.18243 0 615400 -379.18243 -379.18243 0.01316303 0.053530529 0.00063632063 -0.014677759 -379.18243 0 615500 -379.18243 -379.18243 -0.0021461037 -0.0029563775 -0.0013403294 -0.0021416041 -379.18243 0 615543 -379.18243 -379.18243 -0.00042035687 -0.00045128881 -0.00040804594 -0.00040173588 -379.18243 0 Loop time of 3.36 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.182393921 -379.182426283 -379.182426283 Force two-norm initial, final = 0.182156 1.02785e-06 Force max component initial, final = 0.179199 3.98381e-07 Final line search alpha, max atom move = 1 3.98381e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9716 | 2.9716 | 2.9716 | 0.0 | 88.44 Neigh | 0.021414 | 0.021414 | 0.021414 | 0.0 | 0.64 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 3.09 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.03 Other | | 0.2619 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 615543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615543 -379.18811 -379.18811 -128.72163 -43.357177 -36.277267 -306.53046 -379.18811 0 615600 -379.18824 -379.18824 8.1625728 2.8292948 11.299712 10.358712 -379.18824 0 615700 -379.18826 -379.18826 0.027643978 -0.39361858 0.37716381 0.0993867 -379.18826 0 615800 -379.18826 -379.18826 -0.7761579 -1.1648326 -0.068463163 -1.0951779 -379.18826 0 615900 -379.18826 -379.18826 -0.018056949 -0.74606982 0.5071329 0.18476607 -379.18826 0 616000 -379.18826 -379.18826 0.83075898 0.13376159 1.7836201 0.57489526 -379.18826 0 616100 -379.18826 -379.18826 -0.12561012 0.45373686 -0.14266686 -0.68790038 -379.18826 0 616200 -379.18826 -379.18826 -0.056477623 -0.20536949 -0.19379173 0.22972835 -379.18826 0 616300 -379.18826 -379.18826 0.59921561 0.58148387 0.40618028 0.80998268 -379.18826 0 616325 -379.18826 -379.18826 -0.012233561 -0.039516307 -0.046896344 0.049711968 -379.18826 0 Loop time of 6.97965 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.188111383 -379.188262531 -379.188262531 Force two-norm initial, final = 0.277214 8.3164e-05 Force max component initial, final = 0.270571 4.38802e-05 Final line search alpha, max atom move = 1 4.38802e-05 Iterations, force evaluations = 782 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7487 | 5.7487 | 5.7487 | 0.0 | 82.36 Neigh | 0.39835 | 0.39835 | 0.39835 | 0.0 | 5.71 Comm | 0.20922 | 0.20922 | 0.20922 | 0.0 | 3.00 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.03 Other | | 0.6211 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 616325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616325 -379.21331 -379.21331 -46.71442 187.64343 -95.213887 -232.5728 -379.21331 0 616400 -379.21353 -379.21353 -0.91797398 19.992018 18.497135 -41.243075 -379.21353 0 616500 -379.21357 -379.21357 -3.1675712 -0.64484643 -4.1767053 -4.6811617 -379.21357 0 616600 -379.21357 -379.21357 -0.012239105 1.1264505 2.0417869 -3.2049547 -379.21357 0 616700 -379.21357 -379.21357 0.24004442 0.37646649 0.016827331 0.32683945 -379.21357 0 616800 -379.21357 -379.21357 -0.01368499 -0.088201067 0.07049131 -0.023345213 -379.21357 0 616900 -379.21357 -379.21357 -0.0092457409 -0.015188059 -0.002577517 -0.0099716467 -379.21357 0 616915 -379.21357 -379.21357 0.0025583861 0.0030858334 0.01285858 -0.0082692556 -379.21357 0 Loop time of 5.4753 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 = -379.213309267 -379.213571261 -379.213571261 Force two-norm initial, final = 0.284729 1.42912e-05 Force max component initial, final = 0.205269 1.13483e-05 Final line search alpha, max atom move = 1 1.13483e-05 Iterations, force evaluations = 590 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4222 | 4.4222 | 4.4222 | 0.0 | 80.77 Neigh | 0.47245 | 0.47245 | 0.47245 | 0.0 | 8.63 Comm | 0.25686 | 0.25686 | 0.25686 | 0.0 | 4.69 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.03 Other | | 0.3221 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 616915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616915 -379.25556 -379.25556 -77.693646 323.12328 -165.09208 -391.11214 -379.25556 0 617000 -379.25608 -379.25608 -4.7595274 -4.2132938 -3.4117215 -6.6535669 -379.25608 0 617100 -379.25609 -379.25609 -1.3975694 -1.3032923 0.15100546 -3.0404214 -379.25609 0 617200 -379.25609 -379.25609 1.0170596 1.4224483 0.61257631 1.016154 -379.25609 0 617300 -379.25609 -379.25609 -0.14295479 -0.25119681 0.01419593 -0.19186348 -379.25609 0 617400 -379.25609 -379.25609 0.00044290288 -0.0050145327 -0.021341702 0.027684943 -379.25609 0 617465 -379.25609 -379.25609 -1.0010481e-05 -0.0029323871 0.0010592822 0.0018430735 -379.25609 0 Loop time of 4.8539 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.255562665 -379.256086347 -379.256086347 Force two-norm initial, final = 0.483712 5.74801e-06 Force max component initial, final = 0.345163 2.58732e-06 Final line search alpha, max atom move = 1 2.58732e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9865 | 3.9865 | 3.9865 | 0.0 | 82.13 Neigh | 0.2448 | 0.2448 | 0.2448 | 0.0 | 5.04 Comm | 0.22171 | 0.22171 | 0.22171 | 0.0 | 4.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.03 Other | | 0.3994 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 617465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617465 -379.31228 -379.31228 -127.40355 345.50732 -203.93394 -523.78403 -379.31228 0 617500 -379.31311 -379.31311 -13.6122 -20.463573 -8.3690833 -12.003943 -379.31311 0 617600 -379.31322 -379.31322 -1.2928675 -1.0395907 -1.4952658 -1.343746 -379.31322 0 617700 -379.31323 -379.31323 -1.0119978 -0.85683944 -1.391782 -0.78737193 -379.31323 0 617800 -379.31323 -379.31323 -0.31081482 -0.30367944 -0.068272653 -0.56049236 -379.31323 0 617900 -379.31323 -379.31323 1.5239917e-05 -0.00109991 0.0010390522 0.00010657759 -379.31323 0 618000 -379.31323 -379.31323 1.7007543e-05 0.00033065796 -0.00013001414 -0.00014962119 -379.31323 0 618100 -379.31323 -379.31323 -7.6481907e-06 -1.9005396e-05 5.3579913e-07 -4.4749749e-06 -379.31323 0 618167 -379.31323 -379.31323 4.050228e-07 1.1232019e-07 2.1273486e-07 8.9001335e-07 -379.31323 0 Loop time of 6.20437 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.312283038 -379.313226158 -379.313226158 Force two-norm initial, final = 0.601188 1.01803e-09 Force max component initial, final = 0.462216 7.85453e-10 Final line search alpha, max atom move = 1 7.85453e-10 Iterations, force evaluations = 702 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4243 | 5.4243 | 5.4243 | 0.0 | 87.43 Neigh | 0.36349 | 0.36349 | 0.36349 | 0.0 | 5.86 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 2.29 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.03 Other | | 0.2726 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 618167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618167 -379.38039 -379.38039 -148.19066 491.73562 -283.11932 -653.18828 -379.38039 0 618200 -379.38166 -379.38166 40.987062 32.300062 24.763169 65.897953 -379.38166 0 618300 -379.3818 -379.3818 1.291256 3.4994371 1.3488019 -0.97447089 -379.3818 0 618400 -379.38181 -379.38181 -0.47945444 1.1394592 -1.9004229 -0.67739965 -379.38181 0 618500 -379.38181 -379.38181 -0.46473954 1.3440119 -1.6210987 -1.1171318 -379.38181 0 618600 -379.38181 -379.38181 0.020328064 0.017536255 0.027817381 0.015630557 -379.38181 0 618691 -379.38181 -379.38181 0.0036548644 0.0053875864 0.0025590201 0.0030179868 -379.38181 0 Loop time of 4.62619 on 1 procs for 524 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 = -379.380386886 -379.381805759 -379.381805759 Force two-norm initial, final = 0.783579 5.94573e-06 Force max component initial, final = 0.576347 4.75202e-06 Final line search alpha, max atom move = 1 4.75202e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.864 | 3.864 | 3.864 | 0.0 | 83.52 Neigh | 0.26803 | 0.26803 | 0.26803 | 0.0 | 5.79 Comm | 0.16326 | 0.16326 | 0.16326 | 0.0 | 3.53 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.02 Other | | 0.3295 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618691 -379.45359 -379.45359 -179.74304 524.43601 -365.28886 -698.37627 -379.45359 0 618700 -379.45465 -379.45465 10.399414 38.884282 -84.307149 76.621108 -379.45465 0 618800 -379.45523 -379.45523 37.894909 32.367071 45.293253 36.024404 -379.45523 0 618900 -379.45525 -379.45525 -0.74296558 -3.044934 2.5261508 -1.7101135 -379.45525 0 619000 -379.45525 -379.45525 0.062471101 0.069470844 0.05478146 0.063160998 -379.45525 0 619100 -379.45525 -379.45525 -0.0055613963 -0.0081005855 -0.0073969741 -0.0011866292 -379.45525 0 619184 -379.45525 -379.45525 -5.2400161e-08 -4.5776562e-07 -9.411199e-07 1.241685e-06 -379.45525 0 Loop time of 4.45077 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.453589159 -379.455247856 -379.455247856 Force two-norm initial, final = 0.856539 1.71062e-09 Force max component initial, final = 0.616142 1.09558e-09 Final line search alpha, max atom move = 1 1.09558e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4811 | 3.4811 | 3.4811 | 0.0 | 78.21 Neigh | 0.32927 | 0.32927 | 0.32927 | 0.0 | 7.40 Comm | 0.18344 | 0.18344 | 0.18344 | 0.0 | 4.12 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.39 Other | | 0.4394 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 619184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619184 -379.52464 -379.52464 -79.565973 689.42877 -367.08704 -561.03966 -379.52464 0 619200 -379.52577 -379.52577 -34.650162 -61.619957 -59.535507 17.204977 -379.52577 0 619300 -379.52599 -379.52599 -12.465201 -20.959751 -16.206103 -0.22974967 -379.52599 0 619400 -379.526 -379.526 3.2160951 2.1965902 4.0747877 3.3769076 -379.526 0 619500 -379.526 -379.526 -0.25386723 -0.54962462 -0.11355595 -0.098421116 -379.526 0 619600 -379.526 -379.526 -0.01929289 0.045039002 -0.14588 0.042962325 -379.526 0 619700 -379.526 -379.526 -0.0015506806 8.4199859e-05 -0.0031048324 -0.0016314091 -379.526 0 619800 -379.526 -379.526 1.4381512e-06 4.2398093e-06 -1.4543245e-06 1.5289689e-06 -379.526 0 619900 -379.526 -379.526 3.1620066e-08 2.5106353e-07 1.4931473e-07 -3.0551806e-07 -379.526 0 620000 -379.526 -379.526 4.2910415e-09 7.3608977e-09 -3.7183092e-08 4.2695318e-08 -379.526 0 620058 -379.526 -379.526 6.2251828e-10 6.6921818e-09 -1.0255441e-09 -3.7990828e-09 -379.526 0 Loop time of 8.13762 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 = -379.524644225 -379.526004388 -379.526004388 Force two-norm initial, final = 0.866255 7.12183e-12 Force max component initial, final = 0.608158 5.90074e-12 Final line search alpha, max atom move = 1 5.90074e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5853 | 6.5853 | 6.5853 | 0.0 | 80.92 Neigh | 0.77321 | 0.77321 | 0.77321 | 0.0 | 9.50 Comm | 0.24444 | 0.24444 | 0.24444 | 0.0 | 3.00 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.02 Other | | 0.5323 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 182 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620058 -379.58406 -379.58406 -81.503322 626.33535 -404.08974 -466.75558 -379.58406 0 620100 -379.58501 -379.58501 75.334139 52.170129 65.460551 108.37174 -379.58501 0 620200 -379.58506 -379.58506 21.08024 35.813566 -12.520224 39.947378 -379.58506 0 620300 -379.58507 -379.58507 -0.091470727 -0.35187825 -0.26389996 0.34136602 -379.58507 0 620400 -379.58507 -379.58507 0.27151913 0.38371983 0.47604658 -0.04520901 -379.58507 0 620500 -379.58507 -379.58507 -0.004422976 -0.010992428 -0.015842612 0.013566112 -379.58507 0 620600 -379.58507 -379.58507 -0.00012109154 5.5934187e-05 -0.00027883692 -0.00014037188 -379.58507 0 620700 -379.58507 -379.58507 -6.2349029e-05 -2.1394989e-05 -0.00011000687 -5.5645229e-05 -379.58507 0 620800 -379.58507 -379.58507 1.904479e-07 4.9011503e-07 5.1586021e-07 -4.3463153e-07 -379.58507 0 620881 -379.58507 -379.58507 3.3594471e-09 4.6200264e-09 4.1727794e-09 1.2855355e-09 -379.58507 0 Loop time of 7.60036 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.584062642 -379.585066647 -379.585066647 Force two-norm initial, final = 0.78984 8.89372e-12 Force max component initial, final = 0.552464 4.07343e-12 Final line search alpha, max atom move = 1 4.07343e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1793 | 6.1793 | 6.1793 | 0.0 | 81.30 Neigh | 0.67438 | 0.67438 | 0.67438 | 0.0 | 8.87 Comm | 0.2526 | 0.2526 | 0.2526 | 0.0 | 3.32 Output | 0.016629 | 0.016629 | 0.016629 | 0.0 | 0.22 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.02 Other | | 0.4755 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 162 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620881 -379.62375 -379.62375 -141.5833 448.88777 -471.46048 -402.1772 -379.62375 0 620900 -379.62427 -379.62427 -29.384392 38.45807 14.217265 -140.82851 -379.62427 0 621000 -379.62437 -379.62437 1.7153788 2.8851196 1.0703311 1.1906858 -379.62437 0 621100 -379.62438 -379.62438 0.082903066 0.065386359 0.3851122 -0.20178936 -379.62438 0 621200 -379.62438 -379.62438 0.018234199 -0.01090511 0.020193351 0.045414355 -379.62438 0 621300 -379.62438 -379.62438 0.0073522349 -0.036513417 -0.080640723 0.13921084 -379.62438 0 621400 -379.62438 -379.62438 0.00015291976 0.00021756375 0.00016166778 7.9527746e-05 -379.62438 0 621500 -379.62438 -379.62438 6.1852203e-05 3.2972877e-05 8.1383172e-05 7.1200561e-05 -379.62438 0 621600 -379.62438 -379.62438 6.6022612e-06 1.0039703e-05 3.4366134e-06 6.3304676e-06 -379.62438 0 621652 -379.62438 -379.62438 2.940767e-09 6.3522178e-09 3.8960651e-09 -1.4259818e-09 -379.62438 0 Loop time of 6.73797 on 1 procs for 771 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 = -379.623750498 -379.624376583 -379.624376583 Force two-norm initial, final = 0.683276 1.50911e-11 Force max component initial, final = 0.415827 5.60043e-12 Final line search alpha, max atom move = 1 5.60043e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5591 | 5.5591 | 5.5591 | 0.0 | 82.50 Neigh | 0.33893 | 0.33893 | 0.33893 | 0.0 | 5.03 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 2.87 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.03 Other | | 0.6446 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 621652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621652 -379.63413 -379.63413 -40.754565 454.81558 -439.82016 -137.25912 -379.63413 0 621700 -379.63431 -379.63431 -4.375407 -0.44788099 -0.79925511 -11.879085 -379.63431 0 621800 -379.63432 -379.63432 -3.1597581 -0.8662552 -0.64531538 -7.9677036 -379.63432 0 621900 -379.63433 -379.63433 2.2935532 2.01084 2.7014137 2.1684059 -379.63433 0 622000 -379.63433 -379.63433 0.068508666 1.0266296 -0.066200767 -0.75490282 -379.63433 0 622100 -379.63433 -379.63433 -0.0064380926 0.013700419 -0.02253356 -0.010481137 -379.63433 0 622179 -379.63433 -379.63433 0.001417499 0.0059974683 0.0010929142 -0.0028378855 -379.63433 0 Loop time of 4.82008 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.63412802 -379.634327967 -379.634327967 Force two-norm initial, final = 0.572428 5.98303e-06 Force max component initial, final = 0.401103 5.28759e-06 Final line search alpha, max atom move = 1 5.28759e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9096 | 3.9096 | 3.9096 | 0.0 | 81.11 Neigh | 0.34667 | 0.34667 | 0.34667 | 0.0 | 7.19 Comm | 0.20296 | 0.20296 | 0.20296 | 0.0 | 4.21 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.02 Other | | 0.3595 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622179 -379.60922 -379.60922 45.815098 324.07107 -404.82262 218.19684 -379.60922 0 622200 -379.60944 -379.60944 52.021506 65.75541 29.799366 60.509742 -379.60944 0 622300 -379.60947 -379.60947 0.038664985 -0.84225533 0.23701428 0.72123601 -379.60947 0 622400 -379.60947 -379.60947 0.089617732 0.7883131 -1.1668428 0.64738285 -379.60947 0 622500 -379.60947 -379.60947 -0.04545552 -0.2116367 0.14100065 -0.065730515 -379.60947 0 622600 -379.60947 -379.60947 0.01168931 0.020436847 0.0031780815 0.011453001 -379.60947 0 622700 -379.60947 -379.60947 -3.2144592e-05 -1.7079514e-05 -6.0887999e-06 -7.3265463e-05 -379.60947 0 622800 -379.60947 -379.60947 1.0356461e-06 7.2985382e-07 1.106038e-06 1.2710463e-06 -379.60947 0 622849 -379.60947 -379.60947 -4.1829032e-09 -7.2502133e-10 1.1163883e-08 -2.2987572e-08 -379.60947 0 Loop time of 5.8239 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.609220872 -379.609471767 -379.609471767 Force two-norm initial, final = 0.500804 2.85288e-11 Force max component initial, final = 0.357002 2.02712e-11 Final line search alpha, max atom move = 1 2.02712e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.85 | 4.85 | 4.85 | 0.0 | 83.28 Neigh | 0.24073 | 0.24073 | 0.24073 | 0.0 | 4.13 Comm | 0.1385 | 0.1385 | 0.1385 | 0.0 | 2.38 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.03 Other | | 0.5928 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 622849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622849 -379.54702 -379.54702 160.01354 195.40995 -322.55976 607.19044 -379.54702 0 622900 -379.54822 -379.54822 -8.5034963 32.462804 4.2350056 -62.208299 -379.54822 0 623000 -379.54828 -379.54828 -2.9119275 -2.2816952 1.4008054 -7.8548927 -379.54828 0 623100 -379.54828 -379.54828 -2.902482 -3.2642667 -3.7151957 -1.7279835 -379.54828 0 623200 -379.54828 -379.54828 0.53704747 1.0660094 0.23547191 0.30966105 -379.54828 0 623300 -379.54828 -379.54828 -0.050578851 -0.28787921 0.23197176 -0.095829103 -379.54828 0 623400 -379.54828 -379.54828 -0.009404474 0.0025304687 -0.017502461 -0.01324143 -379.54828 0 623500 -379.54828 -379.54828 -2.5077338e-05 -7.058588e-05 2.3705853e-05 -2.8351988e-05 -379.54828 0 623565 -379.54828 -379.54828 -2.9054688e-05 -2.7186059e-05 -3.1308389e-05 -2.8669617e-05 -379.54828 0 Loop time of 6.4399 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 = -379.547023671 -379.548283301 -379.548283301 Force two-norm initial, final = 0.652863 4.47704e-08 Force max component initial, final = 0.535484 2.76189e-08 Final line search alpha, max atom move = 1 2.76189e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3874 | 5.3874 | 5.3874 | 0.0 | 83.66 Neigh | 0.4149 | 0.4149 | 0.4149 | 0.0 | 6.44 Comm | 0.14501 | 0.14501 | 0.14501 | 0.0 | 2.25 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.03 Other | | 0.4907 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 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 : 623565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623565 -379.44995 -379.44995 248.87291 68.350721 -259.77569 938.04369 -379.44995 0 623600 -379.45244 -379.45244 183.23058 208.01686 129.39562 212.27928 -379.45244 0 623700 -379.45276 -379.45276 4.0798874 -5.6199099 9.8405286 8.0190435 -379.45276 0 623800 -379.45277 -379.45277 1.4714827 1.618625 1.6186583 1.1771648 -379.45277 0 623900 -379.45277 -379.45277 -0.30544471 -0.86950739 0.4308012 -0.47762793 -379.45277 0 624000 -379.45277 -379.45277 -0.049406803 0.12454485 0.31860705 -0.59137231 -379.45277 0 624100 -379.45277 -379.45277 0.0038297055 -0.003597482 0.0060660933 0.009020505 -379.45277 0 624161 -379.45277 -379.45277 0.0049204791 0.0036552661 0.0075085808 0.0035975904 -379.45277 0 Loop time of 5.77669 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.449945105 -379.452765538 -379.452765538 Force two-norm initial, final = 0.899788 1.50118e-05 Force max component initial, final = 0.827367 6.62468e-06 Final line search alpha, max atom move = 1 6.62468e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2847 | 4.2847 | 4.2847 | 0.0 | 74.17 Neigh | 0.75304 | 0.75304 | 0.75304 | 0.0 | 13.04 Comm | 0.25687 | 0.25687 | 0.25687 | 0.0 | 4.45 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.02 Other | | 0.4804 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 174 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624161 -379.32297 -379.32297 237.64669 -183.44909 -262.28727 1158.6764 -379.32297 0 624200 -379.32714 -379.32714 -14.429511 -0.78516173 -26.725906 -15.777465 -379.32714 0 624300 -379.32736 -379.32736 1.3845699 4.5223055 5.3461943 -5.7147901 -379.32736 0 624400 -379.32737 -379.32737 1.4634651 3.0785014 -0.47859261 1.7904865 -379.32737 0 624500 -379.32737 -379.32737 0.054377078 0.38462772 -0.17389402 -0.047602464 -379.32737 0 624533 -379.32737 -379.32737 0.062380133 0.016850231 0.013354843 0.15693532 -379.32737 0 Loop time of 3.69052 on 1 procs for 372 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 = -379.322974002 -379.327371956 -379.327371956 Force two-norm initial, final = 1.11238 0.000143852 Force max component initial, final = 1.02217 0.000138417 Final line search alpha, max atom move = 1 0.000138417 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6741 | 2.6741 | 2.6741 | 0.0 | 72.46 Neigh | 0.58463 | 0.58463 | 0.58463 | 0.0 | 15.84 Comm | 0.14371 | 0.14371 | 0.14371 | 0.0 | 3.89 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.02 Other | | 0.287 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624533 -379.1748 -379.1748 283.03689 -320.94159 -203.39913 1373.4514 -379.1748 0 624600 -379.18115 -379.18115 98.646306 89.143953 43.079556 163.71541 -379.18115 0 624700 -379.18141 -379.18141 1.9375922 4.0794998 -1.2683746 3.0016514 -379.18141 0 624800 -379.18142 -379.18142 -3.3283331 -4.815641 -5.3663832 0.19702495 -379.18142 0 624900 -379.18142 -379.18142 -0.42278982 0.81291892 -2.1040427 0.022754329 -379.18142 0 625000 -379.18142 -379.18142 -0.059658977 -0.16694996 0.031363145 -0.043390119 -379.18142 0 625099 -379.18142 -379.18142 9.3263599e-05 -0.00096878285 -0.00013874968 0.0013873233 -379.18142 0 Loop time of 5.43399 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.174798126 -379.181424414 -379.181424414 Force two-norm initial, final = 1.31749 2.81692e-06 Force max component initial, final = 1.21187 1.22383e-06 Final line search alpha, max atom move = 1 1.22383e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.309 | 4.309 | 4.309 | 0.0 | 79.30 Neigh | 0.60128 | 0.60128 | 0.60128 | 0.0 | 11.07 Comm | 0.27029 | 0.27029 | 0.27029 | 0.0 | 4.97 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.02 Other | | 0.2519 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625099 -379.01822 -379.01822 352.82925 -337.11767 -149.68681 1545.2922 -379.01822 0 625100 -379.01873 -379.01873 -255.98688 -279.06001 -213.29615 -275.60449 -379.01873 0 625200 -379.02559 -379.02559 -22.012979 -58.638164 2.2376729 -9.638445 -379.02559 0 625300 -379.02571 -379.02571 11.419453 13.572863 8.465407 12.22009 -379.02571 0 625400 -379.02571 -379.02571 -0.49472996 -1.0051203 0.16016739 -0.63923698 -379.02571 0 625500 -379.02571 -379.02571 0.0092468391 0.014179169 -0.0031578781 0.016719226 -379.02571 0 625600 -379.02571 -379.02571 -0.034916456 -0.094206221 0.043975974 -0.054519121 -379.02571 0 625700 -379.02571 -379.02571 -5.4838271e-05 -0.0013549689 -0.00024662347 0.0014370776 -379.02571 0 625713 -379.02571 -379.02571 8.6585116e-06 2.1619362e-05 8.7134939e-06 -4.3573209e-06 -379.02571 0 Loop time of 5.61323 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.018222197 -379.025711528 -379.025711528 Force two-norm initial, final = 1.46593 2.73351e-07 Force max component initial, final = 1.36389 5.5497e-08 Final line search alpha, max atom move = 1 5.5497e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5554 | 4.5554 | 4.5554 | 0.0 | 81.15 Neigh | 0.41396 | 0.41396 | 0.41396 | 0.0 | 7.37 Comm | 0.18772 | 0.18772 | 0.18772 | 0.0 | 3.34 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.02 Other | | 0.4545 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 625713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625713 -378.86308 -378.86308 400.86444 -370.84673 -51.348624 1624.7887 -378.86308 0 625800 -378.87041 -378.87041 -32.27935 -25.835465 -20.36944 -50.633144 -378.87041 0 625900 -378.87049 -378.87049 7.2515601 3.3736215 20.481173 -2.1001139 -378.87049 0 626000 -378.8705 -378.8705 -2.806581 -2.0311377 -2.6973512 -3.6912542 -378.8705 0 626100 -378.8705 -378.8705 -0.95819876 -2.4506912 0.39727292 -0.82117798 -378.8705 0 626200 -378.8705 -378.8705 -0.0059098695 0.0026300987 -0.0063648909 -0.013994816 -378.8705 0 626295 -378.8705 -378.8705 0.00029906015 -0.00018768126 0.00035051847 0.00073434323 -378.8705 0 Loop time of 5.51361 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.863077606 -378.870496449 -378.870496449 Force two-norm initial, final = 1.53522 1.81423e-06 Force max component initial, final = 1.43457 6.4827e-07 Final line search alpha, max atom move = 1 6.4827e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3695 | 4.3695 | 4.3695 | 0.0 | 79.25 Neigh | 0.55154 | 0.55154 | 0.55154 | 0.0 | 10.00 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 2.54 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.02 Other | | 0.4508 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 136 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 : 626295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626295 -378.82906 -378.82906 80.567821 -3.2994489 -136.31706 381.31997 -378.82906 0 626300 -378.82934 -378.82934 -65.228905 -90.192762 -223.92529 118.43134 -378.82934 0 626400 -378.82949 -378.82949 0.63100773 0.88588144 -0.27636557 1.2835073 -378.82949 0 626500 -378.8295 -378.8295 0.060008785 0.076992135 0.18375236 -0.080718139 -378.8295 0 626600 -378.8295 -378.8295 -0.49811936 -0.83918596 -0.13658201 -0.51859011 -378.8295 0 626700 -378.8295 -378.8295 0.0075011947 -0.029211724 0.018690133 0.033025175 -378.8295 0 626800 -378.8295 -378.8295 1.9524543e-06 7.1656627e-07 2.6705858e-06 2.4702107e-06 -378.8295 0 626817 -378.8295 -378.8295 -2.1616231e-07 -1.5053531e-07 -2.815226e-06 2.3172743e-06 -378.8295 0 Loop time of 4.69198 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.829061442 -378.829500356 -378.829500356 Force two-norm initial, final = 0.373032 3.37501e-09 Force max component initial, final = 0.336793 2.4868e-09 Final line search alpha, max atom move = 1 2.4868e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7879 | 3.7879 | 3.7879 | 0.0 | 80.73 Neigh | 0.30949 | 0.30949 | 0.30949 | 0.0 | 6.60 Comm | 0.25009 | 0.25009 | 0.25009 | 0.0 | 5.33 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.03 Other | | 0.3431 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 626817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626817 -378.67007 -378.67007 303.58371 -500.13375 -97.677522 1508.5624 -378.67007 0 626900 -378.67668 -378.67668 -68.348514 -2.7863673 -1.9682305 -200.29095 -378.67668 0 627000 -378.67693 -378.67693 -6.2429466 -1.2669512 -0.19390261 -17.267986 -378.67693 0 627100 -378.67694 -378.67694 2.9935639 -2.1584134 3.6703115 7.4687935 -378.67694 0 627200 -378.67694 -378.67694 -0.53573328 -0.18945218 -1.6040446 0.18629696 -378.67694 0 627300 -378.67694 -378.67694 -0.0071543819 0.0055106766 0.0094027983 -0.036376621 -378.67694 0 627400 -378.67694 -378.67694 0.0024952929 0.0014856783 0.0023477359 0.0036524644 -378.67694 0 627500 -378.67694 -378.67694 -4.1167454e-05 -3.6205172e-05 -6.06531e-05 -2.6644091e-05 -378.67694 0 627600 -378.67694 -378.67694 -3.1622546e-08 -1.0456237e-08 -3.4550074e-08 -4.9861326e-08 -378.67694 0 627642 -378.67694 -378.67694 -1.4254529e-08 4.7781933e-08 -3.463453e-08 -5.5910989e-08 -378.67694 0 Loop time of 8.54374 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.670066761 -378.676943957 -378.676943957 Force two-norm initial, final = 1.46838 7.55204e-11 Force max component initial, final = 1.33251 4.93794e-11 Final line search alpha, max atom move = 1 4.93794e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1131 | 6.1131 | 6.1131 | 0.0 | 71.55 Neigh | 1.5496 | 1.5496 | 1.5496 | 0.0 | 18.14 Comm | 0.33584 | 0.33584 | 0.33584 | 0.0 | 3.93 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.034476 | 0.034476 | 0.034476 | 0.0 | 0.40 Other | | 0.5104 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 358 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627642 -378.53241 -378.53241 325.03428 -422.57785 -10.608374 1408.2891 -378.53241 0 627700 -378.53785 -378.53785 11.068438 26.378531 18.844481 -12.017698 -378.53785 0 627800 -378.53802 -378.53802 -6.3255783 -6.9268069 -2.979729 -9.0701989 -378.53802 0 627900 -378.53805 -378.53805 -0.53719577 2.1734397 -3.8023442 0.017317273 -378.53805 0 628000 -378.53805 -378.53805 -0.78320393 0.52048456 -1.7269256 -1.1431708 -378.53805 0 628100 -378.53805 -378.53805 0.014570297 -0.090454713 -0.044767506 0.17893311 -378.53805 0 628200 -378.53805 -378.53805 0.0087471331 0.009315791 -0.0001275327 0.017053141 -378.53805 0 628232 -378.53805 -378.53805 -0.00097521566 0.0050894536 8.1349386e-05 -0.0080964499 -378.53805 0 Loop time of 5.71867 on 1 procs for 590 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.532405687 -378.538050358 -378.538050358 Force two-norm initial, final = 1.35639 1.09926e-05 Force max component initial, final = 1.24435 7.1532e-06 Final line search alpha, max atom move = 1 7.1532e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.367 | 4.367 | 4.367 | 0.0 | 76.36 Neigh | 0.77267 | 0.77267 | 0.77267 | 0.0 | 13.51 Comm | 0.24033 | 0.24033 | 0.24033 | 0.0 | 4.20 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.02 Other | | 0.3371 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 173 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 : 628232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628232 -378.41257 -378.41257 290.31689 -330.39757 -45.836082 1247.1843 -378.41257 0 628300 -378.41678 -378.41678 -31.970586 -24.975958 -62.196531 -8.7392703 -378.41678 0 628400 -378.4169 -378.4169 2.4339329 3.2151009 -2.6951383 6.781836 -378.4169 0 628500 -378.4169 -378.4169 -1.7460312 -1.7188768 -3.0543185 -0.46489831 -378.4169 0 628600 -378.4169 -378.4169 -0.025731252 -0.18566902 0.16794879 -0.059473528 -378.4169 0 628700 -378.4169 -378.4169 -0.0013507709 -0.0012064846 -0.0015441588 -0.0013016692 -378.4169 0 628703 -378.4169 -378.4169 0.00044491705 -0.00021522975 -8.9213614e-05 0.0016391945 -378.4169 0 Loop time of 4.56907 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.412565659 -378.416900429 -378.416900429 Force two-norm initial, final = 1.19102 2.66804e-06 Force max component initial, final = 1.10234 1.4487e-06 Final line search alpha, max atom move = 1 1.4487e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3154 | 3.3154 | 3.3154 | 0.0 | 72.56 Neigh | 0.67824 | 0.67824 | 0.67824 | 0.0 | 14.84 Comm | 0.23536 | 0.23536 | 0.23536 | 0.0 | 5.15 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.3388 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628703 -378.3138 -378.3138 271.66533 -280.2246 38.538657 1056.6819 -378.3138 0 628800 -378.31704 -378.31704 26.047416 32.813844 34.299434 11.028971 -378.31704 0 628900 -378.31711 -378.31711 4.1939828 7.6327084 4.8039546 0.14528537 -378.31711 0 629000 -378.31711 -378.31711 3.3803035 4.5185841 1.9924592 3.6298673 -378.31711 0 629100 -378.31711 -378.31711 -0.43086963 -1.0116215 -0.26678447 -0.014202874 -378.31711 0 629200 -378.31711 -378.31711 -0.027163722 -0.11386 0.42494537 -0.39257653 -378.31711 0 629300 -378.31711 -378.31711 -0.14214017 -0.13496045 -0.11639336 -0.17506669 -378.31711 0 629400 -378.31711 -378.31711 -0.054411677 -0.090552099 -0.14792398 0.075241048 -378.31711 0 629500 -378.31711 -378.31711 -0.0038463129 -0.0014345431 -0.0057456762 -0.0043587194 -378.31711 0 629506 -378.31711 -378.31711 -0.00012960788 -0.0011968053 -0.00091427412 0.0017222558 -378.31711 0 Loop time of 7.19754 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.313796839 -378.317112949 -378.317112949 Force two-norm initial, final = 1.00858 3.53882e-06 Force max component initial, final = 0.934216 1.52258e-06 Final line search alpha, max atom move = 1 1.52258e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7831 | 5.7831 | 5.7831 | 0.0 | 80.35 Neigh | 0.55786 | 0.55786 | 0.55786 | 0.0 | 7.75 Comm | 0.35364 | 0.35364 | 0.35364 | 0.0 | 4.91 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.03 Other | | 0.5008 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 629506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629506 -378.23783 -378.23783 179.27766 -309.9285 -21.840274 869.60174 -378.23783 0 629600 -378.23979 -378.23979 -5.2988969 -4.060373 -4.9154444 -6.9208732 -378.23979 0 629700 -378.23984 -378.23984 -7.8847611 -4.0429166 -18.772469 -0.83889768 -378.23984 0 629800 -378.23985 -378.23985 0.72855337 0.39283654 0.34667799 1.4461456 -378.23985 0 629900 -378.23985 -378.23985 -0.051850018 0.034481963 -0.06490683 -0.12512519 -378.23985 0 630000 -378.23985 -378.23985 0.13857167 0.17976431 0.37359025 -0.13763955 -378.23985 0 630100 -378.23985 -378.23985 0.057845692 0.26730435 -0.063062459 -0.030704815 -378.23985 0 630200 -378.23985 -378.23985 -0.0042880067 0.034679984 -0.0080807902 -0.039463214 -378.23985 0 630235 -378.23985 -378.23985 -0.068428152 -0.062840908 -0.081030449 -0.0614131 -378.23985 0 Loop time of 6.81263 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 = -378.237825255 -378.239848319 -378.239848319 Force two-norm initial, final = 0.844698 0.000115949 Force max component initial, final = 0.769059 7.16741e-05 Final line search alpha, max atom move = 1 7.16741e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3523 | 5.3523 | 5.3523 | 0.0 | 78.56 Neigh | 0.65169 | 0.65169 | 0.65169 | 0.0 | 9.57 Comm | 0.30839 | 0.30839 | 0.30839 | 0.0 | 4.53 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.02 Other | | 0.4983 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 160 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630235 -378.18478 -378.18478 156.77033 -174.37032 24.052089 620.62921 -378.18478 0 630300 -378.1857 -378.1857 47.347812 76.020539 17.50068 48.522217 -378.1857 0 630400 -378.18574 -378.18574 0.70903632 3.0863372 -3.3360567 2.3768284 -378.18574 0 630500 -378.18574 -378.18574 -0.69244942 0.88224746 -2.0378466 -0.92174914 -378.18574 0 630600 -378.18574 -378.18574 -0.031595529 -0.19903131 -0.07605162 0.18029634 -378.18574 0 630700 -378.18574 -378.18574 -0.01758381 -0.036666163 -0.025879636 0.009794368 -378.18574 0 630799 -378.18574 -378.18574 -0.0021585251 0.011531147 -0.0041251424 -0.01388158 -378.18574 0 Loop time of 5.10494 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 = -378.184784809 -378.185742454 -378.185742454 Force two-norm initial, final = 0.590827 1.65595e-05 Force max component initial, final = 0.548992 1.2279e-05 Final line search alpha, max atom move = 1 1.2279e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9803 | 3.9803 | 3.9803 | 0.0 | 77.97 Neigh | 0.45453 | 0.45453 | 0.45453 | 0.0 | 8.90 Comm | 0.24977 | 0.24977 | 0.24977 | 0.0 | 4.89 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.03 Other | | 0.4188 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 90 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 : 630799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630799 -378.15602 -378.15602 106.78204 -74.650599 102.04437 292.95236 -378.15602 0 630800 -378.15604 -378.15604 -65.105985 -94.2621 -41.491689 -59.564167 -378.15604 0 630900 -378.15635 -378.15635 -4.4382691 -5.2772888 -3.5557344 -4.481784 -378.15635 0 631000 -378.15636 -378.15636 -0.60370241 -0.5234704 0.030542087 -1.3181789 -378.15636 0 631100 -378.15636 -378.15636 -0.2015823 -0.19017395 -0.12236769 -0.29220525 -378.15636 0 631200 -378.15636 -378.15636 0.0079542401 -0.038555977 -0.079417118 0.14183582 -378.15636 0 631300 -378.15636 -378.15636 0.0002440971 0.00023766909 0.00030044971 0.00019417249 -378.15636 0 631400 -378.15636 -378.15636 1.3619757e-06 1.4186686e-06 1.3662467e-06 1.3010117e-06 -378.15636 0 631500 -378.15636 -378.15636 -3.070039e-08 -7.7110231e-09 8.4180859e-08 -1.68571e-07 -378.15636 0 631600 -378.15636 -378.15636 -6.3309221e-10 1.7216368e-09 2.5832503e-09 -6.2041637e-09 -378.15636 0 631621 -378.15636 -378.15636 1.0186993e-08 4.1271884e-09 1.1508727e-08 1.4925062e-08 -378.15636 0 Loop time of 7.17068 on 1 procs for 822 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 = -378.156022094 -378.156358093 -378.156358093 Force two-norm initial, final = 0.295411 1.88588e-11 Force max component initial, final = 0.259177 1.32046e-11 Final line search alpha, max atom move = 1 1.32046e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2645 | 6.2645 | 6.2645 | 0.0 | 87.36 Neigh | 0.34274 | 0.34274 | 0.34274 | 0.0 | 4.78 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 1.62 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.03 Other | | 0.4453 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 631621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631621 -378.15212 -378.15212 32.191062 -7.556363 65.545463 38.584085 -378.15212 0 631700 -378.15218 -378.15218 -3.0032173 -3.3163083 -4.360884 -1.3324596 -378.15218 0 631800 -378.15219 -378.15219 -0.62099707 1.8274122 -0.77035461 -2.9200488 -378.15219 0 631900 -378.15219 -378.15219 0.7223565 0.90597821 0.55434486 0.70674643 -378.15219 0 632000 -378.15219 -378.15219 0.59432316 1.0333877 0.70957188 0.040009881 -378.15219 0 632100 -378.15219 -378.15219 0.012418717 -0.047828439 -0.061411937 0.14649653 -378.15219 0 632200 -378.15219 -378.15219 0.0042007144 0.0085787171 -0.044777196 0.048800622 -378.15219 0 632264 -378.15219 -378.15219 0.00021805352 0.0062607528 -0.0010160383 -0.004590554 -378.15219 0 Loop time of 5.44714 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.152120892 -378.152189541 -378.152189541 Force two-norm initial, final = 0.0741378 1.6576e-05 Force max component initial, final = 0.0579942 5.53968e-06 Final line search alpha, max atom move = 1 5.53968e-06 Iterations, force evaluations = 643 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.503 | 4.503 | 4.503 | 0.0 | 82.67 Neigh | 0.12545 | 0.12545 | 0.12545 | 0.0 | 2.30 Comm | 0.074007 | 0.074007 | 0.074007 | 0.0 | 1.36 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.03 Other | | 0.743 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632264 -378.17202 -378.17202 -85.959028 85.458015 -1.4753289 -341.85977 -378.17202 0 632300 -378.1722 -378.1722 -29.857946 -10.108 -79.905403 0.43956394 -378.1722 0 632400 -378.17222 -378.17222 -0.98896136 -1.4811943 -3.2608874 1.7751975 -378.17222 0 632500 -378.17222 -378.17222 -1.0120358 -2.8195172 1.2703276 -1.4869179 -378.17222 0 632600 -378.17222 -378.17222 0.070192755 0.08439598 0.077964729 0.048217554 -378.17222 0 632678 -378.17222 -378.17222 -0.10841273 -0.10409558 -0.093393738 -0.12774887 -378.17222 0 Loop time of 3.72774 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 = -378.172018238 -378.172222695 -378.172222695 Force two-norm initial, final = 0.318283 0.000168848 Force max component initial, final = 0.302484 0.000113037 Final line search alpha, max atom move = 1 0.000113037 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1836 | 3.1836 | 3.1836 | 0.0 | 85.40 Neigh | 0.23963 | 0.23963 | 0.23963 | 0.0 | 6.43 Comm | 0.092366 | 0.092366 | 0.092366 | 0.0 | 2.48 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.02 Other | | 0.2111 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632678 -378.21589 -378.21589 -156.66323 109.84556 3.5208926 -583.35614 -378.21589 0 632700 -378.21653 -378.21653 -11.386868 -13.214686 -29.522723 8.5768039 -378.21653 0 632800 -378.21665 -378.21665 -32.824139 -16.921823 -42.453384 -39.097212 -378.21665 0 632900 -378.21666 -378.21666 0.22049899 -0.52266056 2.320858 -1.1367005 -378.21666 0 633000 -378.21666 -378.21666 0.0023914419 0.012421202 0.005580652 -0.010827528 -378.21666 0 633059 -378.21666 -378.21666 -0.00055338251 0.019381578 -0.018968649 -0.0020730769 -378.21666 0 Loop time of 3.78742 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.215887562 -378.216662758 -378.216662758 Force two-norm initial, final = 0.540584 2.43592e-05 Force max component initial, final = 0.516122 1.71445e-05 Final line search alpha, max atom move = 1 1.71445e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7394 | 2.7394 | 2.7394 | 0.0 | 72.33 Neigh | 0.52458 | 0.52458 | 0.52458 | 0.0 | 13.85 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 2.96 Output | 0.032724 | 0.032724 | 0.032724 | 0.0 | 0.86 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.02 Other | | 0.3779 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 130 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 : 633059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633059 -378.28378 -378.28378 -179.11395 200.43355 13.242393 -751.01778 -378.28378 0 633100 -378.28515 -378.28515 -58.476752 -106.13115 -94.349901 25.0508 -378.28515 0 633200 -378.28528 -378.28528 1.1525917 1.5529411 1.8538448 0.050989111 -378.28528 0 633300 -378.28528 -378.28528 -0.49061286 0.26440129 -0.7666668 -0.96957306 -378.28528 0 633400 -378.28528 -378.28528 -0.76628039 -1.6412212 -0.24371983 -0.41390016 -378.28528 0 633500 -378.28528 -378.28528 0.31104515 0.030196018 0.5200373 0.38290212 -378.28528 0 633558 -378.28528 -378.28528 -0.026472555 -0.0099630997 -0.036088544 -0.033366021 -378.28528 0 Loop time of 4.78974 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 = -378.283781569 -378.285284835 -378.285284835 Force two-norm initial, final = 0.713327 6.16382e-05 Force max component initial, final = 0.664361 3.19198e-05 Final line search alpha, max atom move = 1 3.19198e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0857 | 3.0857 | 3.0857 | 0.0 | 64.42 Neigh | 0.58193 | 0.58193 | 0.58193 | 0.0 | 12.15 Comm | 0.18407 | 0.18407 | 0.18407 | 0.0 | 3.84 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.02 Other | | 0.9367 | | | 19.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 140 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633558 -378.37553 -378.37553 -249.12007 251.35993 -17.707462 -981.01267 -378.37553 0 633600 -378.37795 -378.37795 -49.875736 -77.729504 -79.476507 7.5788037 -378.37795 0 633700 -378.37816 -378.37816 -26.02148 -39.163696 -40.894118 1.9933748 -378.37816 0 633800 -378.3782 -378.3782 -1.7302308 -6.1511761 -5.8754651 6.8359488 -378.3782 0 633900 -378.3782 -378.3782 0.26070673 1.6767209 0.10763625 -1.002237 -378.3782 0 634000 -378.3782 -378.3782 0.18948291 0.20606864 0.17114599 0.19123409 -378.3782 0 634100 -378.3782 -378.3782 0.053760259 0.13749103 -0.0054273045 0.029217055 -378.3782 0 634200 -378.3782 -378.3782 0.10440943 0.1299522 0.091158684 0.092117416 -378.3782 0 634300 -378.3782 -378.3782 -0.00047699196 0.0014504003 0.003429848 -0.0063112242 -378.3782 0 634371 -378.3782 -378.3782 4.9381327e-05 7.8291548e-06 -2.3898022e-05 0.00016421285 -378.3782 0 Loop time of 8.63672 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 = -378.375532065 -378.378203773 -378.378203773 Force two-norm initial, final = 0.930495 1.5041e-07 Force max component initial, final = 0.867661 1.45245e-07 Final line search alpha, max atom move = 1 1.45245e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.777 | 5.777 | 5.777 | 0.0 | 66.89 Neigh | 1.7125 | 1.7125 | 1.7125 | 0.0 | 19.83 Comm | 0.27203 | 0.27203 | 0.27203 | 0.0 | 3.15 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.017992 | 0.017992 | 0.017992 | 0.0 | 0.21 Other | | 0.8568 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 397 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634371 -378.49057 -378.49057 -340.94948 181.58994 -10.498139 -1193.9402 -378.49057 0 634400 -378.4941 -378.4941 -41.546381 -187.79541 -110.61965 173.77592 -378.4941 0 634500 -378.49454 -378.49454 17.932562 4.2741327 4.5302311 44.993322 -378.49454 0 634600 -378.49459 -378.49459 7.0793297 11.190261 14.531672 -4.4839436 -378.49459 0 634700 -378.49459 -378.49459 1.1248504 -1.3511256 0.68395391 4.0417229 -378.49459 0 634800 -378.49459 -378.49459 -0.15644871 -0.053023049 -0.73915953 0.32283644 -378.49459 0 634900 -378.49459 -378.49459 -0.0050196548 0.021148259 -0.036479364 0.00027214058 -378.49459 0 635000 -378.49459 -378.49459 0.031248924 0.018315311 0.054103637 0.021327824 -378.49459 0 635100 -378.49459 -378.49459 0.014060863 0.018923458 0.013462243 0.0097968892 -378.49459 0 635200 -378.49459 -378.49459 1.7122016e-06 1.3617574e-06 2.7384529e-06 1.0363946e-06 -378.49459 0 635228 -378.49459 -378.49459 1.1621754e-08 1.4499267e-07 -1.3359162e-07 2.3464212e-08 -378.49459 0 Loop time of 8.54321 on 1 procs for 857 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 = -378.490573135 -378.494587393 -378.494587393 Force two-norm initial, final = 1.11184 2.60445e-10 Force max component initial, final = 1.05573 1.28156e-10 Final line search alpha, max atom move = 1 1.28156e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1188 | 6.1188 | 6.1188 | 0.0 | 71.62 Neigh | 1.3127 | 1.3127 | 1.3127 | 0.0 | 15.37 Comm | 0.36136 | 0.36136 | 0.36136 | 0.0 | 4.23 Output | 0.016696 | 0.016696 | 0.016696 | 0.0 | 0.20 Modify | 0.034372 | 0.034372 | 0.034372 | 0.0 | 0.40 Other | | 0.6992 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 308 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635228 -378.62543 -378.62543 -305.05297 321.22022 48.394515 -1284.7736 -378.62543 0 635300 -378.6302 -378.6302 -63.781051 -109.18895 -93.452775 11.298572 -378.6302 0 635400 -378.6304 -378.6304 -21.902658 -30.82158 -43.907815 9.0214217 -378.6304 0 635500 -378.63043 -378.63043 2.4985679 1.2816026 2.3743372 3.8397639 -378.63043 0 635600 -378.63043 -378.63043 0.062449669 -0.44095079 0.47575011 0.15254969 -378.63043 0 635700 -378.63043 -378.63043 -0.19636362 -0.07393742 -0.45132609 -0.06382735 -378.63043 0 635800 -378.63043 -378.63043 -0.18213568 -0.23459818 -0.15176429 -0.16004455 -378.63043 0 635900 -378.63043 -378.63043 -0.16980634 0.091479275 -0.28393037 -0.31696792 -378.63043 0 636000 -378.63043 -378.63043 0.1754198 0.18447344 0.23750531 0.10428066 -378.63043 0 636096 -378.63043 -378.63043 0.0016313287 0.0014974201 0.0016895825 0.0017069836 -378.63043 0 Loop time of 9.2015 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.625425709 -378.630427417 -378.630427417 Force two-norm initial, final = 1.22238 2.51473e-06 Force max component initial, final = 1.13568 1.50903e-06 Final line search alpha, max atom move = 1 1.50903e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2855 | 6.2855 | 6.2855 | 0.0 | 68.31 Neigh | 1.9158 | 1.9158 | 1.9158 | 0.0 | 20.82 Comm | 0.34207 | 0.34207 | 0.34207 | 0.0 | 3.72 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.20 Other | | 0.6395 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 414 Dangerous builds = 388 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636096 -378.77547 -378.77547 -330.8675 445.35094 -38.37755 -1399.5759 -378.77547 0 636100 -378.77664 -378.77664 807.36806 1311.3795 1085.5712 25.153395 -378.77664 0 636200 -378.78137 -378.78137 99.045724 76.106537 49.061225 171.96941 -378.78137 0 636300 -378.7816 -378.7816 13.555362 -1.0487159 13.189613 28.525188 -378.7816 0 636400 -378.7816 -378.7816 0.37885897 0.7607812 0.60034375 -0.22454804 -378.7816 0 636500 -378.7816 -378.7816 0.19751065 0.15609106 0.26841768 0.16802322 -378.7816 0 636600 -378.78161 -378.78161 0.011875547 -0.012263278 0.018773394 0.029116524 -378.78161 0 636671 -378.78161 -378.78161 -0.0018635043 -0.0025209472 -0.0017290351 -0.0013405305 -378.78161 0 Loop time of 5.79745 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.775471249 -378.781605007 -378.781605007 Force two-norm initial, final = 1.35404 2.95849e-06 Force max component initial, final = 1.23679 2.22649e-06 Final line search alpha, max atom move = 1 2.22649e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2985 | 4.2985 | 4.2985 | 0.0 | 74.14 Neigh | 0.89663 | 0.89663 | 0.89663 | 0.0 | 15.47 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 3.69 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.017519 | 0.017519 | 0.017519 | 0.0 | 0.30 Other | | 0.3708 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 216 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636671 -378.93496 -378.93496 -296.08692 445.54085 111.36044 -1445.1621 -378.93496 0 636700 -378.9407 -378.9407 113.41985 40.875403 65.617173 233.76697 -378.9407 0 636800 -378.94167 -378.94167 36.710457 36.914435 45.20324 28.013695 -378.94167 0 636900 -378.94169 -378.94169 1.007744 2.9978434 1.9063419 -1.8809534 -378.94169 0 637000 -378.9417 -378.9417 -0.25807994 -0.4807079 -0.17845821 -0.1150737 -378.9417 0 637100 -378.9417 -378.9417 0.28330027 -0.06925081 0.45761765 0.46153397 -378.9417 0 637200 -378.9417 -378.9417 0.0063633752 0.010614265 -0.01105503 0.01953089 -378.9417 0 637300 -378.9417 -378.9417 -3.3854044e-05 2.1545901e-05 -0.00014413876 2.1030724e-05 -378.9417 0 637400 -378.9417 -378.9417 4.4453964e-06 4.5458781e-06 4.5863792e-06 4.203932e-06 -378.9417 0 637500 -378.9417 -378.9417 6.0831478e-08 1.2739875e-07 -9.3626365e-09 6.4458322e-08 -378.9417 0 637541 -378.9417 -378.9417 -2.6020156e-08 -2.2666811e-08 -5.4794239e-08 -5.994169e-10 -378.9417 0 Loop time of 8.20216 on 1 procs for 870 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.934962113 -378.941695882 -378.941695882 Force two-norm initial, final = 1.39842 5.3353e-11 Force max component initial, final = 1.27666 4.83938e-11 Final line search alpha, max atom move = 1 4.83938e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0724 | 6.0724 | 6.0724 | 0.0 | 74.03 Neigh | 0.91945 | 0.91945 | 0.91945 | 0.0 | 11.21 Comm | 0.3556 | 0.3556 | 0.3556 | 0.0 | 4.34 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.22 Other | | 0.8362 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 205 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637541 -379.09671 -379.09671 -295.36145 403.76989 152.94995 -1442.8042 -379.09671 0 637600 -379.10333 -379.10333 -21.270156 -28.233841 -21.99021 -13.586419 -379.10333 0 637700 -379.10362 -379.10362 -1.514269 1.090044 -0.61036363 -5.0224873 -379.10362 0 637800 -379.10363 -379.10363 -0.1028842 1.3325303 -1.3751395 -0.2660434 -379.10363 0 637900 -379.10363 -379.10363 -0.0047270792 -0.0041963628 -0.0059050234 -0.0040798513 -379.10363 0 638000 -379.10363 -379.10363 0.00027082078 -0.00012048744 0.00054448415 0.00038846562 -379.10363 0 638100 -379.10363 -379.10363 5.0370475e-06 -4.4513731e-05 3.3113292e-05 2.6511581e-05 -379.10363 0 638200 -379.10363 -379.10363 4.1074706e-07 4.4089252e-07 5.252166e-07 2.6613207e-07 -379.10363 0 638281 -379.10363 -379.10363 1.3916504e-08 3.6153661e-08 -1.3560488e-08 1.9156338e-08 -379.10363 0 Loop time of 6.85113 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 = -379.096705702 -379.103632859 -379.103632859 Force two-norm initial, final = 1.39051 3.86395e-11 Force max component initial, final = 1.27421 3.19125e-11 Final line search alpha, max atom move = 1 3.19125e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5252 | 5.5252 | 5.5252 | 0.0 | 80.65 Neigh | 0.6825 | 0.6825 | 0.6825 | 0.0 | 9.96 Comm | 0.26246 | 0.26246 | 0.26246 | 0.0 | 3.83 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.034111 | 0.034111 | 0.034111 | 0.0 | 0.50 Other | | 0.3466 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 152 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638281 -379.25262 -379.25262 -279.99417 326.2165 202.99923 -1369.1982 -379.25262 0 638300 -379.25772 -379.25772 -42.869087 -4.0886848 10.514823 -135.0334 -379.25772 0 638400 -379.25899 -379.25899 13.550013 13.612088 33.59666 -6.5587083 -379.25899 0 638500 -379.25905 -379.25905 -1.1205335 0.31112529 -0.24422914 -3.4284966 -379.25905 0 638600 -379.25905 -379.25905 1.8996491 4.1264788 2.5398163 -0.96734786 -379.25905 0 638700 -379.25906 -379.25906 0.31822795 1.5069422 0.23554333 -0.78780165 -379.25906 0 638800 -379.25906 -379.25906 0.0078512141 -0.02416524 0.0054294375 0.042289445 -379.25906 0 638853 -379.25906 -379.25906 -0.002242149 0.0018805967 -0.0092083829 0.00060133923 -379.25906 0 Loop time of 5.77665 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.252616884 -379.259055018 -379.259055018 Force two-norm initial, final = 1.31472 8.42749e-06 Force max component initial, final = 1.20886 8.1279e-06 Final line search alpha, max atom move = 1 8.1279e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0721 | 4.0721 | 4.0721 | 0.0 | 70.49 Neigh | 0.91954 | 0.91954 | 0.91954 | 0.0 | 15.92 Comm | 0.23766 | 0.23766 | 0.23766 | 0.0 | 4.11 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.02 Other | | 0.5458 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 210 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638853 -379.39339 -379.39339 -296.27495 202.10995 186.49158 -1277.4264 -379.39339 0 638900 -379.39855 -379.39855 -131.53602 -216.94194 -53.383447 -124.28267 -379.39855 0 639000 -379.39889 -379.39889 -9.113824 -15.669975 -11.762513 0.091016351 -379.39889 0 639100 -379.39892 -379.39892 6.4593236 7.0782259 -0.8038252 13.10357 -379.39892 0 639200 -379.39892 -379.39892 -0.041333265 -0.50613835 1.5909859 -1.2088473 -379.39892 0 639300 -379.39892 -379.39892 -0.00025220102 0.00028033239 -0.00075347709 -0.00028345836 -379.39892 0 639400 -379.39892 -379.39892 -1.4652558e-05 -4.2829944e-06 1.0567066e-05 -5.0241745e-05 -379.39892 0 639500 -379.39892 -379.39892 -4.3632083e-08 -4.9588142e-08 -4.8124837e-08 -3.3183269e-08 -379.39892 0 639544 -379.39892 -379.39892 2.3271321e-08 3.9251304e-08 1.9880813e-09 2.8574579e-08 -379.39892 0 Loop time of 6.71872 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.393386424 -379.398921211 -379.398921211 Force two-norm initial, final = 1.2072 4.33162e-11 Force max component initial, final = 1.12755 3.46313e-11 Final line search alpha, max atom move = 1 3.46313e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9808 | 4.9808 | 4.9808 | 0.0 | 74.13 Neigh | 0.86689 | 0.86689 | 0.86689 | 0.0 | 12.90 Comm | 0.24828 | 0.24828 | 0.24828 | 0.0 | 3.70 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.02 Other | | 0.6209 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 206 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639544 -379.51072 -379.51072 -275.69495 41.653849 198.12396 -1066.8627 -379.51072 0 639600 -379.51449 -379.51449 111.07257 89.823604 107.96998 135.42413 -379.51449 0 639700 -379.5147 -379.5147 -4.5965682 -1.7597385 2.1180388 -14.148005 -379.5147 0 639800 -379.51474 -379.51474 -28.440652 -32.221992 -48.404477 -4.6954866 -379.51474 0 639900 -379.51476 -379.51476 16.757845 24.547674 13.026118 12.699742 -379.51476 0 640000 -379.51477 -379.51477 5.8788099 -3.4038348 18.515897 2.5243676 -379.51477 0 640100 -379.51477 -379.51477 0.015146168 0.01271794 0.015727454 0.016993109 -379.51477 0 640200 -379.51477 -379.51477 0.00037382688 0.00090978916 0.00015128245 6.0409028e-05 -379.51477 0 640300 -379.51477 -379.51477 4.8559154e-05 4.9150152e-05 4.9755697e-05 4.6771612e-05 -379.51477 0 640390 -379.51477 -379.51477 7.03141e-09 1.1504511e-08 4.4933347e-09 5.0963848e-09 -379.51477 0 Loop time of 8.41904 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.510721481 -379.514769422 -379.514769422 Force two-norm initial, final = 1.00416 1.75252e-11 Force max component initial, final = 0.941451 1.0148e-11 Final line search alpha, max atom move = 1 1.0148e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1354 | 6.1354 | 6.1354 | 0.0 | 72.88 Neigh | 1.3508 | 1.3508 | 1.3508 | 0.0 | 16.04 Comm | 0.27394 | 0.27394 | 0.27394 | 0.0 | 3.25 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.02 Other | | 0.6568 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 292 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640390 -379.59697 -379.59697 -148.18755 -91.881121 376.22989 -728.91143 -379.59697 0 640400 -379.59831 -379.59831 -68.633484 -45.33688 -23.639798 -136.92378 -379.59831 0 640500 -379.59905 -379.59905 20.080158 24.490205 25.268558 10.48171 -379.59905 0 640600 -379.59912 -379.59912 -9.3502457 -10.984777 -13.991418 -3.074542 -379.59912 0 640700 -379.59913 -379.59913 2.2283364 0.27253678 -0.12601508 6.5384876 -379.59913 0 640800 -379.59913 -379.59913 1.6476382 1.227692 1.0435291 2.6716934 -379.59913 0 640900 -379.59913 -379.59913 0.012777382 0.04981538 0.044847759 -0.056330991 -379.59913 0 641000 -379.59913 -379.59913 -0.00063361791 -3.6275427e-05 -0.0010832198 -0.00078135851 -379.59913 0 641059 -379.59913 -379.59913 3.4092171e-05 5.2895765e-05 7.0939341e-05 -2.1558591e-05 -379.59913 0 Loop time of 6.9065 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596970945 -379.599134889 -379.599134889 Force two-norm initial, final = 0.759987 1.13486e-07 Force max component initial, final = 0.643034 6.256e-08 Final line search alpha, max atom move = 1 6.256e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8916 | 4.8916 | 4.8916 | 0.0 | 70.83 Neigh | 1.1724 | 1.1724 | 1.1724 | 0.0 | 16.98 Comm | 0.2558 | 0.2558 | 0.2558 | 0.0 | 3.70 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.02 Other | | 0.585 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 283 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641059 -379.64686 -379.64686 10.333785 -117.37529 428.33002 -279.95337 -379.64686 0 641100 -379.64747 -379.64747 -21.346971 -16.59729 -7.9676853 -39.475937 -379.64747 0 641200 -379.64754 -379.64754 -19.07938 -52.129369 -27.841366 22.732596 -379.64754 0 641300 -379.64754 -379.64754 -0.24579393 -0.67102893 1.3574195 -1.4237724 -379.64754 0 641400 -379.64754 -379.64754 -0.48321755 0.16285088 -0.59018213 -1.0223214 -379.64754 0 641500 -379.64754 -379.64754 -0.00035497172 0.0027706989 -0.0074668085 0.0036311945 -379.64754 0 641600 -379.64754 -379.64754 0.00073568888 0.0015012749 -0.00049581434 0.0012016061 -379.64754 0 641675 -379.64754 -379.64754 6.9796381e-05 8.6001441e-05 5.1032963e-05 7.2354738e-05 -379.64754 0 Loop time of 6.06563 on 1 procs for 616 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.646861903 -379.647543471 -379.647543471 Force two-norm initial, final = 0.478692 1.11359e-07 Force max component initial, final = 0.3778 7.58594e-08 Final line search alpha, max atom move = 1 7.58594e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5011 | 4.5011 | 4.5011 | 0.0 | 74.21 Neigh | 0.86696 | 0.86696 | 0.86696 | 0.0 | 14.29 Comm | 0.23119 | 0.23119 | 0.23119 | 0.0 | 3.81 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.02 Other | | 0.4646 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 186 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641675 -379.66109 -379.66109 22.957354 -418.1337 420.79438 66.211384 -379.66109 0 641700 -379.66126 -379.66126 15.660084 52.015423 -4.4253418 -0.60982911 -379.66126 0 641800 -379.66129 -379.66129 -0.69447968 5.3895552 -4.1424766 -3.3305177 -379.66129 0 641900 -379.66131 -379.66131 -2.7413413 -4.1370425 5.7973405 -9.8843219 -379.66131 0 642000 -379.66131 -379.66131 -1.778335 -3.7434589 -2.7164911 1.1249451 -379.66131 0 642100 -379.66131 -379.66131 0.90361955 0.39951789 0.5966321 1.7147087 -379.66131 0 642200 -379.66131 -379.66131 -0.0030323294 -0.034542564 -0.020946297 0.046391872 -379.66131 0 642300 -379.66131 -379.66131 0.00025647501 -0.00021576048 -8.2180501e-06 0.00099340357 -379.66131 0 642317 -379.66131 -379.66131 0.00070805291 0.00021093533 -0.00035742132 0.0022706447 -379.66131 0 Loop time of 5.68188 on 1 procs for 642 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 = -379.661092096 -379.661309737 -379.661309737 Force two-norm initial, final = 0.528322 2.04214e-06 Force max component initial, final = 0.371142 2.00274e-06 Final line search alpha, max atom move = 1 2.00274e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7593 | 4.7593 | 4.7593 | 0.0 | 83.76 Neigh | 0.30201 | 0.30201 | 0.30201 | 0.0 | 5.32 Comm | 0.21984 | 0.21984 | 0.21984 | 0.0 | 3.87 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.03 Other | | 0.3989 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 642317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642317 -379.64465 -379.64465 75.29926 -578.62117 466.81912 337.69983 -379.64465 0 642400 -379.64498 -379.64498 28.061631 20.718726 16.249781 47.216388 -379.64498 0 642500 -379.645 -379.645 -4.5050999 -7.3048249 -10.220641 4.010166 -379.645 0 642600 -379.645 -379.645 -0.92421908 -0.83522281 -1.5630266 -0.37440781 -379.645 0 642700 -379.645 -379.645 0.46155886 0.30178142 0.066961207 1.015934 -379.645 0 642800 -379.645 -379.645 -0.18427209 -0.15454548 -0.042498752 -0.35577203 -379.645 0 642900 -379.645 -379.645 0.17163407 0.14531326 0.071282974 0.29830598 -379.645 0 643000 -379.645 -379.645 -0.065203847 -0.050106682 -0.045260531 -0.10024433 -379.645 0 643100 -379.645 -379.645 4.1008971e-05 -0.00018775588 -0.00036785308 0.00067863587 -379.645 0 643136 -379.645 -379.645 3.1562848e-06 -5.410816e-05 9.5809957e-05 -3.2232942e-05 -379.645 0 Loop time of 7.62167 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.644650982 -379.64500289 -379.64500289 Force two-norm initial, final = 0.722322 1.3088e-07 Force max component initial, final = 0.510371 8.44914e-08 Final line search alpha, max atom move = 1 8.44914e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9948 | 5.9948 | 5.9948 | 0.0 | 78.66 Neigh | 0.76646 | 0.76646 | 0.76646 | 0.0 | 10.06 Comm | 0.23631 | 0.23631 | 0.23631 | 0.0 | 3.10 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.02 Other | | 0.6218 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 162 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 : 643136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643136 -379.6045 -379.6045 93.417752 -461.24525 493.9541 247.54441 -379.6045 0 643200 -379.60505 -379.60505 -17.363799 -11.864689 -12.397911 -27.828796 -379.60505 0 643300 -379.60508 -379.60508 -2.8393553 3.1142795 0.26795895 -11.900304 -379.60508 0 643400 -379.60508 -379.60508 0.74596408 0.9421404 -0.66251225 1.9582641 -379.60508 0 643500 -379.60508 -379.60508 0.078298098 -0.68483607 -0.67807894 1.5978093 -379.60508 0 643600 -379.60508 -379.60508 0.070625723 0.137553 0.017931124 0.056393046 -379.60508 0 643640 -379.60508 -379.60508 0.014495542 0.008934126 0.018725806 0.015826694 -379.60508 0 Loop time of 5.01864 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.604495968 -379.605080433 -379.605080433 Force two-norm initial, final = 0.644974 2.61244e-05 Force max component initial, final = 0.435716 1.65148e-05 Final line search alpha, max atom move = 1 1.65148e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7207 | 3.7207 | 3.7207 | 0.0 | 74.14 Neigh | 0.789 | 0.789 | 0.789 | 0.0 | 15.72 Comm | 0.17473 | 0.17473 | 0.17473 | 0.0 | 3.48 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.017446 | 0.017446 | 0.017446 | 0.0 | 0.35 Other | | 0.3165 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 165 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 : 643640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643640 -379.54684 -379.54684 103.7274 -662.79195 458.24536 515.72878 -379.54684 0 643700 -379.5479 -379.5479 -4.9333009 -19.656282 -1.852452 6.7088312 -379.5479 0 643800 -379.54794 -379.54794 0.16509545 -1.1733858 1.5294006 0.13927158 -379.54794 0 643900 -379.54794 -379.54794 0.6104789 0.11892474 0.46210608 1.2504059 -379.54794 0 644000 -379.54794 -379.54794 -0.01004132 -0.064071401 -0.0034373153 0.037384758 -379.54794 0 644100 -379.54794 -379.54794 -0.010462824 -0.0093061807 -0.010106736 -0.011975556 -379.54794 0 644192 -379.54794 -379.54794 8.5129604e-06 4.5187043e-06 5.0968423e-06 1.5923334e-05 -379.54794 0 Loop time of 4.89648 on 1 procs for 552 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 = -379.54684409 -379.547943404 -379.547943404 Force two-norm initial, final = 0.857904 1.70907e-08 Force max component initial, final = 0.584689 1.40454e-08 Final line search alpha, max atom move = 1 1.40454e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0895 | 4.0895 | 4.0895 | 0.0 | 83.52 Neigh | 0.30212 | 0.30212 | 0.30212 | 0.0 | 6.17 Comm | 0.14913 | 0.14913 | 0.14913 | 0.0 | 3.05 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.03 Other | | 0.3543 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 644192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644192 -379.48088 -379.48088 122.29996 -656.99324 437.82986 586.06325 -379.48088 0 644200 -379.48158 -379.48158 -168.21297 6.6336041 -486.33606 -24.936457 -379.48158 0 644300 -379.48245 -379.48245 5.1546748 14.522978 7.5052238 -6.564177 -379.48245 0 644400 -379.48248 -379.48248 2.1084101 1.7441953 2.8526703 1.7283645 -379.48248 0 644500 -379.48248 -379.48248 1.4927361 2.5242786 1.4173492 0.53658058 -379.48248 0 644600 -379.48248 -379.48248 0.010073891 -0.085687593 0.11784908 -0.0019398129 -379.48248 0 644700 -379.48248 -379.48248 -5.2178448e-06 -1.2751938e-05 6.3495909e-06 -9.251187e-06 -379.48248 0 644765 -379.48248 -379.48248 1.8166478e-06 2.0075696e-06 2.4206519e-06 1.021722e-06 -379.48248 0 Loop time of 5.34108 on 1 procs for 573 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 = -379.480875389 -379.482482743 -379.482482743 Force two-norm initial, final = 0.884945 6.6086e-09 Force max component initial, final = 0.57962 2.13541e-09 Final line search alpha, max atom move = 1 2.13541e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3405 | 4.3405 | 4.3405 | 0.0 | 81.27 Neigh | 0.51955 | 0.51955 | 0.51955 | 0.0 | 9.73 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 1.97 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.02 Other | | 0.3742 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 122 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 : 644765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644765 -379.41574 -379.41574 75.993359 -644.15229 305.44624 566.68613 -379.41574 0 644800 -379.41685 -379.41685 28.374094 94.129335 -3.7157661 -5.2912884 -379.41685 0 644900 -379.41696 -379.41696 1.8686527 1.6581647 1.6672625 2.2805309 -379.41696 0 645000 -379.41696 -379.41696 -0.59709529 -0.33051358 -0.95969817 -0.5010741 -379.41696 0 645100 -379.41696 -379.41696 0.21331888 0.39950017 0.003652339 0.23680414 -379.41696 0 645200 -379.41696 -379.41696 -0.017461243 -0.034062369 -0.037342775 0.019021415 -379.41696 0 645300 -379.41696 -379.41696 -0.00012544472 -0.00012006307 -7.1027106e-05 -0.00018524397 -379.41696 0 645332 -379.41696 -379.41696 -0.00020074131 -0.00077520063 9.0415812e-05 8.2560888e-05 -379.41696 0 Loop time of 5.08025 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.415744881 -379.416962485 -379.416962485 Force two-norm initial, final = 0.820716 6.98801e-07 Force max component initial, final = 0.568377 6.84269e-07 Final line search alpha, max atom move = 1 6.84269e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2525 | 4.2525 | 4.2525 | 0.0 | 83.71 Neigh | 0.28261 | 0.28261 | 0.28261 | 0.0 | 5.56 Comm | 0.163 | 0.163 | 0.163 | 0.0 | 3.21 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.34 Other | | 0.3644 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 645332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645332 -379.35757 -379.35757 110.83141 -452.30525 262.84363 521.95584 -379.35757 0 645400 -379.35851 -379.35851 -6.6124612 -7.9250349 7.3161719 -19.22852 -379.35851 0 645500 -379.35854 -379.35854 0.35064122 0.050031415 0.14658951 0.85530273 -379.35854 0 645600 -379.35854 -379.35854 -0.24741089 -0.20103046 0.0044710705 -0.54567329 -379.35854 0 645700 -379.35854 -379.35854 -0.2527653 0.42283097 -0.39988282 -0.78124406 -379.35854 0 645800 -379.35854 -379.35854 -0.0030141581 0.037026921 0.010538176 -0.056607572 -379.35854 0 645900 -379.35854 -379.35854 1.2313943e-05 5.4455936e-05 5.2608166e-06 -2.2774924e-05 -379.35854 0 645970 -379.35854 -379.35854 -4.8556458e-07 2.2912601e-05 7.0515137e-06 -3.1420808e-05 -379.35854 0 Loop time of 5.58856 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 = -379.357567227 -379.358535724 -379.358535724 Force two-norm initial, final = 0.669588 4.85668e-08 Force max component initial, final = 0.460593 2.77244e-08 Final line search alpha, max atom move = 1 2.77244e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6949 | 4.6949 | 4.6949 | 0.0 | 84.01 Neigh | 0.21753 | 0.21753 | 0.21753 | 0.0 | 3.89 Comm | 0.21827 | 0.21827 | 0.21827 | 0.0 | 3.91 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.02 Other | | 0.4563 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 645970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645970 -379.31201 -379.31201 63.326937 -335.08929 160.59548 364.47462 -379.31201 0 646000 -379.3125 -379.3125 40.53137 27.77163 93.215497 0.6069826 -379.3125 0 646100 -379.31256 -379.31256 -1.5719996 -0.49456628 -0.91700605 -3.3044263 -379.31256 0 646200 -379.31256 -379.31256 -1.6572204 -2.2282426 -0.59383174 -2.1495867 -379.31256 0 646300 -379.31256 -379.31256 -0.81670752 0.5019992 -1.8864975 -1.0656242 -379.31256 0 646400 -379.31256 -379.31256 -0.010738138 -0.080580325 -0.0033321626 0.051698072 -379.31256 0 646500 -379.31256 -379.31256 -0.0023231557 -0.0012234884 -0.0030682435 -0.0026777353 -379.31256 0 646600 -379.31256 -379.31256 -0.00014988723 -3.5408138e-05 -6.9691136e-05 -0.00034456242 -379.31256 0 646700 -379.31256 -379.31256 1.7671823e-07 2.0740516e-07 1.6436479e-07 1.5838474e-07 -379.31256 0 646800 -379.31256 -379.31256 -9.055799e-09 -7.7961143e-09 -8.5540267e-09 -1.0817256e-08 -379.31256 0 646884 -379.31256 -379.31256 5.5570886e-10 2.4055231e-09 -8.331751e-10 9.4778606e-11 -379.31256 0 Loop time of 7.80293 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.312013235 -379.312564855 -379.312564855 Force two-norm initial, final = 0.474461 4.3319e-12 Force max component initial, final = 0.321655 2.12335e-12 Final line search alpha, max atom move = 1 2.12335e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5644 | 6.5644 | 6.5644 | 0.0 | 84.13 Neigh | 0.24056 | 0.24056 | 0.24056 | 0.0 | 3.08 Comm | 0.26907 | 0.26907 | 0.26907 | 0.0 | 3.45 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.018186 | 0.018186 | 0.018186 | 0.0 | 0.23 Other | | 0.7103 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 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 : 646884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646884 -379.28161 -379.28161 -36.160726 -270.32467 72.332314 89.510177 -379.28161 0 646900 -379.28176 -379.28176 -8.2985659 -22.525576 -23.680559 21.310437 -379.28176 0 647000 -379.28177 -379.28177 -2.4944599 -4.3079291 -1.8480483 -1.3274022 -379.28177 0 647100 -379.28177 -379.28177 -0.91689741 -0.85731414 -1.8668744 -0.026503649 -379.28177 0 647200 -379.28177 -379.28177 -0.14863483 -0.63957201 0.36039651 -0.16672898 -379.28177 0 647300 -379.28177 -379.28177 0.26369967 0.29433124 0.14629913 0.35046863 -379.28177 0 647400 -379.28177 -379.28177 0.070626395 0.34105602 0.24866176 -0.37783859 -379.28177 0 647494 -379.28177 -379.28177 -0.0024855636 -0.033269469 0.04554073 -0.019727952 -379.28177 0 Loop time of 5.18157 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.281605613 -379.2817733 -379.2817733 Force two-norm initial, final = 0.268685 5.6144e-05 Force max component initial, final = 0.238579 4.01896e-05 Final line search alpha, max atom move = 1 4.01896e-05 Iterations, force evaluations = 610 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2925 | 4.2925 | 4.2925 | 0.0 | 82.84 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 2.07 Comm | 0.25093 | 0.25093 | 0.25093 | 0.0 | 4.84 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.02 Other | | 0.5296 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647494 -379.26937 -379.26937 -47.764017 -177.46608 47.98039 -13.806358 -379.26937 0 647500 -379.26939 -379.26939 -15.660973 140.03406 13.828587 -200.84557 -379.26939 0 647600 -379.26943 -379.26943 4.3466768 11.139443 -2.301898 4.2024858 -379.26943 0 647700 -379.26944 -379.26944 4.9481951 5.2121453 5.0469137 4.5855264 -379.26944 0 647800 -379.26944 -379.26944 -0.17791936 0.12664118 0.5734251 -1.2338244 -379.26944 0 647900 -379.26944 -379.26944 -0.15153404 -0.27063179 -0.1250445 -0.058925835 -379.26944 0 647920 -379.26944 -379.26944 -0.0015496779 0.0038782278 -0.00056113514 -0.0079661264 -379.26944 0 Loop time of 3.65176 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.269365977 -379.269438376 -379.269438376 Force two-norm initial, final = 0.166666 2.47867e-05 Force max component initial, final = 0.156622 7.03024e-06 Final line search alpha, max atom move = 1 7.03024e-06 Iterations, force evaluations = 426 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1005 | 3.1005 | 3.1005 | 0.0 | 84.90 Neigh | 0.093165 | 0.093165 | 0.093165 | 0.0 | 2.55 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 3.47 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.02 Other | | 0.3303 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 647920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647920 -379.27593 -379.27593 -130.78892 -40.490002 -40.320425 -311.55633 -379.27593 0 648000 -379.27607 -379.27607 5.5649932 6.5493392 12.435169 -2.2895283 -379.27607 0 648100 -379.27608 -379.27608 -1.9642901 -7.8176619 -1.7773165 3.7021082 -379.27608 0 648200 -379.27609 -379.27609 0.15142434 0.16169769 0.22482432 0.067750995 -379.27609 0 648300 -379.27609 -379.27609 -0.043098682 -0.25998914 0.049046938 0.081646157 -379.27609 0 648400 -379.27609 -379.27609 -0.00040074027 0.0014118267 -0.0018837397 -0.0007303079 -379.27609 0 648500 -379.27609 -379.27609 -5.6883882e-05 -0.00027220964 0.00041628069 -0.00031472269 -379.27609 0 648600 -379.27609 -379.27609 -4.9893014e-08 7.0842491e-08 -4.6528836e-08 -1.739927e-07 -379.27609 0 648700 -379.27609 -379.27609 1.9886528e-08 -4.420942e-08 8.9179594e-08 1.4689409e-08 -379.27609 0 648713 -379.27609 -379.27609 -2.4833367e-07 -2.0768238e-07 -1.5989542e-07 -3.7742319e-07 -379.27609 0 Loop time of 6.96491 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 = -379.275931432 -379.276085321 -379.276085321 Force two-norm initial, final = 0.281376 4.07587e-10 Force max component initial, final = 0.274953 3.33083e-10 Final line search alpha, max atom move = 1 3.33083e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.84 | 5.84 | 5.84 | 0.0 | 83.85 Neigh | 0.34067 | 0.34067 | 0.34067 | 0.0 | 4.89 Comm | 0.196 | 0.196 | 0.196 | 0.0 | 2.81 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.034467 | 0.034467 | 0.034467 | 0.0 | 0.49 Other | | 0.5534 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 648713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648713 -379.3012 -379.3012 -47.250341 198.23988 -108.46325 -231.52765 -379.3012 0 648800 -379.30138 -379.30138 3.4956452 4.4634829 5.7235715 0.29988117 -379.30138 0 648900 -379.30139 -379.30139 -0.064802024 -0.16836105 0.29379628 -0.3198413 -379.30139 0 649000 -379.30139 -379.30139 -0.1338407 -0.02716363 -0.34125647 -0.033101989 -379.30139 0 649100 -379.30139 -379.30139 -0.041088488 -0.17771705 0.026711557 0.027740033 -379.30139 0 649200 -379.30139 -379.30139 -0.01511394 -0.014245756 -0.0081247912 -0.022971273 -379.30139 0 649300 -379.30139 -379.30139 -3.8417811e-06 3.497884e-06 1.1360875e-05 -2.6384102e-05 -379.30139 0 649356 -379.30139 -379.30139 -1.2068201e-07 1.8689462e-08 -1.8323525e-07 -1.9750025e-07 -379.30139 0 Loop time of 5.59535 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.301204692 -379.301388421 -379.301388421 Force two-norm initial, final = 0.292837 1.29369e-09 Force max component initial, final = 0.204306 2.81352e-10 Final line search alpha, max atom move = 1 2.81352e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7667 | 4.7667 | 4.7667 | 0.0 | 85.19 Neigh | 0.23161 | 0.23161 | 0.23161 | 0.0 | 4.14 Comm | 0.18579 | 0.18579 | 0.18579 | 0.0 | 3.32 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.03 Other | | 0.4096 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 649356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649356 -379.34193 -379.34193 -74.653419 335.73259 -185.56052 -374.13233 -379.34193 0 649400 -379.34239 -379.34239 -19.664176 -13.28626 -11.151077 -34.55519 -379.34239 0 649500 -379.34242 -379.34242 -1.4160725 -0.13765505 -0.28117421 -3.8293883 -379.34242 0 649600 -379.34242 -379.34242 1.968749 2.7696844 3.4591302 -0.32256763 -379.34242 0 649700 -379.34242 -379.34242 1.0549122 1.5827724 1.0468117 0.53515265 -379.34242 0 649800 -379.34242 -379.34242 0.015087457 -0.013607597 0.054360695 0.0045092745 -379.34242 0 649866 -379.34242 -379.34242 0.00071853019 -0.0067449064 0.0056833565 0.0032171405 -379.34242 0 Loop time of 4.48485 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.34192537 -379.342417026 -379.342417026 Force two-norm initial, final = 0.484691 8.29925e-06 Force max component initial, final = 0.330131 5.95032e-06 Final line search alpha, max atom move = 1 5.95032e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7021 | 3.7021 | 3.7021 | 0.0 | 82.55 Neigh | 0.25883 | 0.25883 | 0.25883 | 0.0 | 5.77 Comm | 0.16619 | 0.16619 | 0.16619 | 0.0 | 3.71 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.03 Other | | 0.3564 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 649866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649866 -379.39608 -379.39608 -146.03421 323.64772 -258.69661 -503.05376 -379.39608 0 649900 -379.39689 -379.39689 5.11642 8.6481103 -22.972031 29.673181 -379.39689 0 650000 -379.39696 -379.39696 3.2348208 6.5235189 -4.4296975 7.6106408 -379.39696 0 650100 -379.39697 -379.39697 -1.360785 -0.9094917 -1.7103783 -1.4624849 -379.39697 0 650200 -379.39697 -379.39697 0.030675422 0.11850035 0.12547959 -0.15195367 -379.39697 0 650300 -379.39697 -379.39697 -0.0023807624 -0.00027916509 -0.013502061 0.0066389387 -379.39697 0 650400 -379.39697 -379.39697 -0.0026005264 -0.0018029048 -0.0028558472 -0.0031428272 -379.39697 0 650500 -379.39697 -379.39697 -9.3983612e-06 -1.6935822e-05 -2.9167852e-05 1.790859e-05 -379.39697 0 650600 -379.39697 -379.39697 2.4681776e-08 2.3728865e-07 1.5614684e-07 -3.1939016e-07 -379.39697 0 650612 -379.39697 -379.39697 1.6924727e-07 1.9536581e-07 1.448104e-07 1.6756561e-07 -379.39697 0 Loop time of 6.51644 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39607721 -379.396965876 -379.396965876 Force two-norm initial, final = 0.592975 2.7817e-10 Force max component initial, final = 0.443861 1.72329e-10 Final line search alpha, max atom move = 1 1.72329e-10 Iterations, force evaluations = 746 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4691 | 5.4691 | 5.4691 | 0.0 | 83.93 Neigh | 0.285 | 0.285 | 0.285 | 0.0 | 4.37 Comm | 0.28144 | 0.28144 | 0.28144 | 0.0 | 4.32 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.01 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.03 Other | | 0.4789 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 650612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650612 -379.45963 -379.45963 -114.8539 549.44193 -289.96316 -604.04045 -379.45963 0 650700 -379.46084 -379.46084 -5.7649969 -5.2413359 10.830695 -22.88435 -379.46084 0 650800 -379.46087 -379.46087 -7.0336901 -8.620096 -5.7220734 -6.758901 -379.46087 0 650900 -379.46087 -379.46087 -1.9849865 -0.84861465 -1.6042921 -3.5020528 -379.46087 0 651000 -379.46088 -379.46088 -0.499118 -1.0466256 -0.55849952 0.10777108 -379.46088 0 651100 -379.46088 -379.46088 -0.1252862 -0.27914146 -0.1790329 0.082315762 -379.46088 0 651200 -379.46088 -379.46088 -0.10924862 -0.18554907 -0.2544272 0.11223043 -379.46088 0 651300 -379.46088 -379.46088 -0.073248053 -0.096239787 -0.073133313 -0.050371059 -379.46088 0 651400 -379.46088 -379.46088 -9.5328049e-06 -4.84405e-06 -1.1653327e-05 -1.2101038e-05 -379.46088 0 651437 -379.46088 -379.46088 1.3231537e-06 4.5479143e-05 -3.702791e-05 -4.4817715e-06 -379.46088 0 Loop time of 7.3932 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.45962767 -379.460875249 -379.460875249 Force two-norm initial, final = 0.781716 5.30656e-08 Force max component initial, final = 0.532902 4.01081e-08 Final line search alpha, max atom move = 1 4.01081e-08 Iterations, force evaluations = 825 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9889 | 5.9889 | 5.9889 | 0.0 | 81.01 Neigh | 0.53549 | 0.53549 | 0.53549 | 0.0 | 7.24 Comm | 0.30176 | 0.30176 | 0.30176 | 0.0 | 4.08 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.02 Other | | 0.5649 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651437 -379.52701 -379.52701 -121.25291 612.345 -390.25384 -585.84989 -379.52701 0 651500 -379.52832 -379.52832 56.937909 42.829884 42.195687 85.788156 -379.52832 0 651600 -379.52839 -379.52839 -0.16478275 -0.42531528 -0.56435782 0.49532485 -379.52839 0 651700 -379.52839 -379.52839 1.0287594 1.3786901 0.80733723 0.90025097 -379.52839 0 651800 -379.52839 -379.52839 0.0037072625 -0.0017703652 0.040921473 -0.02802932 -379.52839 0 651897 -379.52839 -379.52839 -0.00042359443 0.0079024256 -0.0035733303 -0.0055998786 -379.52839 0 Loop time of 4.25456 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.527012731 -379.528391187 -379.528391187 Force two-norm initial, final = 0.840553 1.28177e-05 Force max component initial, final = 0.540176 6.96805e-06 Final line search alpha, max atom move = 1 6.96805e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3726 | 3.3726 | 3.3726 | 0.0 | 79.27 Neigh | 0.30062 | 0.30062 | 0.30062 | 0.0 | 7.07 Comm | 0.24753 | 0.24753 | 0.24753 | 0.0 | 5.82 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.02 Other | | 0.3326 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 90 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 : 651897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651897 -379.58986 -379.58986 -111.61864 647.67776 -438.46955 -544.06413 -379.58986 0 651900 -379.59014 -379.59014 51.639564 6.7657032 380.00843 -231.85544 -379.59014 0 652000 -379.59105 -379.59105 2.2894891 -6.6892207 0.15604009 13.401648 -379.59105 0 652100 -379.59106 -379.59106 -0.061041489 -0.13986213 -0.18710404 0.14384171 -379.59106 0 652200 -379.59106 -379.59106 -0.15453931 -0.30434183 -0.079409437 -0.079866654 -379.59106 0 652300 -379.59106 -379.59106 0.00028389925 -0.0012081804 0.0016371521 0.00042272603 -379.59106 0 652400 -379.59106 -379.59106 -1.2266602e-05 -3.7517769e-05 -1.1045643e-05 1.1763607e-05 -379.59106 0 652500 -379.59106 -379.59106 -7.6417462e-09 -5.7810546e-09 1.0164709e-08 -2.7308893e-08 -379.59106 0 652523 -379.59106 -379.59106 -1.702021e-09 -2.8346664e-09 -1.5018169e-09 -7.6957959e-10 -379.59106 0 Loop time of 5.52778 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.589856126 -379.591057799 -379.591057799 Force two-norm initial, final = 0.855309 5.4771e-12 Force max component initial, final = 0.571267 2.49912e-12 Final line search alpha, max atom move = 1 2.49912e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.467 | 4.467 | 4.467 | 0.0 | 80.81 Neigh | 0.34865 | 0.34865 | 0.34865 | 0.0 | 6.31 Comm | 0.23463 | 0.23463 | 0.23463 | 0.0 | 4.24 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.02 Other | | 0.4758 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 652523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652523 -379.63889 -379.63889 -61.729163 645.34747 -453.65687 -376.87809 -379.63889 0 652600 -379.63963 -379.63963 16.67244 31.077066 30.890471 -11.950217 -379.63963 0 652700 -379.63965 -379.63965 -6.2897903 -19.700485 -15.958034 16.789147 -379.63965 0 652800 -379.63965 -379.63965 0.67873986 0.42850104 -0.24393254 1.8516511 -379.63965 0 652900 -379.63965 -379.63965 -0.0032307412 0.049595607 -0.074522591 0.01523476 -379.63965 0 653000 -379.63965 -379.63965 -0.0013083481 -0.0022573006 -0.00036761449 -0.0013001292 -379.63965 0 653100 -379.63965 -379.63965 -1.4128381e-06 1.3720651e-05 -8.0103022e-06 -9.9488633e-06 -379.63965 0 653189 -379.63965 -379.63965 2.4430933e-08 9.8504652e-09 3.568237e-08 2.7759962e-08 -379.63965 0 Loop time of 6.46699 on 1 procs for 666 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 = -379.638894618 -379.639653956 -379.639653956 Force two-norm initial, final = 0.780981 4.95554e-11 Force max component initial, final = 0.56916 3.14766e-11 Final line search alpha, max atom move = 1 3.14766e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9391 | 4.9391 | 4.9391 | 0.0 | 76.37 Neigh | 0.73182 | 0.73182 | 0.73182 | 0.0 | 11.32 Comm | 0.29869 | 0.29869 | 0.29869 | 0.0 | 4.62 Output | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.26 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.02 Other | | 0.4794 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653189 -379.66649 -379.66649 -72.215725 521.2444 -495.8886 -242.00297 -379.66649 0 653200 -379.66679 -379.66679 29.298163 36.613138 7.8083262 43.473024 -379.66679 0 653300 -379.66684 -379.66684 -0.20687286 1.250871 -0.23777379 -1.6337158 -379.66684 0 653400 -379.66684 -379.66684 -0.16129925 -0.62995693 -0.30709906 0.45315824 -379.66684 0 653500 -379.66684 -379.66684 -0.073745005 0.12624114 0.067180382 -0.41465653 -379.66684 0 653600 -379.66684 -379.66684 0.0073773596 0.018169395 -0.0082622965 0.01222498 -379.66684 0 653700 -379.66684 -379.66684 0.00034601622 -0.0025358436 -8.1868061e-05 0.0036557603 -379.66684 0 653800 -379.66684 -379.66684 1.3396792e-06 4.9624832e-06 6.5511631e-06 -7.4946088e-06 -379.66684 0 653900 -379.66684 -379.66684 9.9939993e-08 7.9624592e-08 8.9998571e-08 1.3019682e-07 -379.66684 0 653903 -379.66684 -379.66684 -1.9162106e-07 -1.0192592e-07 -3.4490956e-07 -1.2802771e-07 -379.66684 0 Loop time of 6.07337 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.666491226 -379.666841714 -379.666841714 Force two-norm initial, final = 0.673332 3.65952e-10 Force max component initial, final = 0.459685 3.04243e-10 Final line search alpha, max atom move = 1 3.04243e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2531 | 5.2531 | 5.2531 | 0.0 | 86.49 Neigh | 0.15878 | 0.15878 | 0.15878 | 0.0 | 2.61 Comm | 0.17169 | 0.17169 | 0.17169 | 0.0 | 2.83 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.02 Other | | 0.488 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 653903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653903 -379.66377 -379.66377 5.231283 499.97918 -470.11677 -14.168561 -379.66377 0 654000 -379.66394 -379.66394 0.7526245 4.833505 -4.7691574 2.1935259 -379.66394 0 654100 -379.66394 -379.66394 1.4861419 2.3300223 1.2765722 0.85183111 -379.66394 0 654200 -379.66394 -379.66394 -1.59521 -2.3190631 -1.3585694 -1.1079974 -379.66394 0 654300 -379.66394 -379.66394 0.072479638 0.82404628 0.66711274 -1.2737201 -379.66394 0 654400 -379.66394 -379.66394 -0.17161115 -0.42686591 -0.071643415 -0.016324132 -379.66394 0 654500 -379.66394 -379.66394 -0.013466543 -0.049296152 0.10318379 -0.094287263 -379.66394 0 654600 -379.66394 -379.66394 -0.0054004287 -0.023116785 -0.038044248 0.044959747 -379.66394 0 654700 -379.66394 -379.66394 -0.00015993095 -3.0580892e-05 -0.00028607404 -0.00016313792 -379.66394 0 654774 -379.66394 -379.66394 -3.1851545e-07 1.9271837e-06 2.6542499e-06 -5.53698e-06 -379.66394 0 Loop time of 7.34527 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.663771321 -379.663939727 -379.663939727 Force two-norm initial, final = 0.606108 5.82605e-09 Force max component initial, final = 0.440906 4.88285e-09 Final line search alpha, max atom move = 1 4.88285e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1608 | 6.1608 | 6.1608 | 0.0 | 83.87 Neigh | 0.14174 | 0.14174 | 0.14174 | 0.0 | 1.93 Comm | 0.21184 | 0.21184 | 0.21184 | 0.0 | 2.88 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.03 Other | | 0.8287 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 654774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654774 -379.62447 -379.62447 95.010945 348.10852 -455.94134 392.86565 -379.62447 0 654800 -379.62497 -379.62497 -12.493401 -56.95332 -29.119062 48.592178 -379.62497 0 654900 -379.62507 -379.62507 6.0383952 1.0230963 8.2008461 8.8912432 -379.62507 0 655000 -379.62507 -379.62507 -4.5169305 1.3997309 -8.1441317 -6.8063908 -379.62507 0 655100 -379.62507 -379.62507 -0.041525844 0.075400449 0.11667284 -0.31665081 -379.62507 0 655200 -379.62507 -379.62507 0.01469505 0.051647164 -0.006363213 -0.0011988015 -379.62507 0 655300 -379.62507 -379.62507 -3.4995243e-06 -3.8140889e-06 -3.7398742e-06 -2.9446097e-06 -379.62507 0 655301 -379.62507 -379.62507 1.7512762e-06 3.0285335e-05 -2.0139381e-05 -4.8921256e-06 -379.62507 0 Loop time of 4.68832 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624473094 -379.625073204 -379.625073204 Force two-norm initial, final = 0.622565 3.26368e-08 Force max component initial, final = 0.402073 2.67044e-08 Final line search alpha, max atom move = 1 2.67044e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8104 | 3.8104 | 3.8104 | 0.0 | 81.27 Neigh | 0.2843 | 0.2843 | 0.2843 | 0.0 | 6.06 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 3.23 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.017479 | 0.017479 | 0.017479 | 0.0 | 0.37 Other | | 0.4243 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655301 -379.54796 -379.54796 162.76385 173.40665 -411.9904 726.87531 -379.54796 0 655400 -379.5497 -379.5497 -35.393136 -62.633493 -12.660049 -30.885865 -379.5497 0 655500 -379.54971 -379.54971 -4.3671355 -5.6556399 -2.2314056 -5.2143611 -379.54971 0 655600 -379.54971 -379.54971 -0.66145824 -0.50136167 -0.9152064 -0.56780665 -379.54971 0 655700 -379.54971 -379.54971 0.1440375 0.078437373 0.18107785 0.17259729 -379.54971 0 655800 -379.54971 -379.54971 -0.030962058 -0.2304507 0.061802274 0.075762254 -379.54971 0 655900 -379.54971 -379.54971 -0.0088948215 -0.015172119 -0.021508091 0.0099957451 -379.54971 0 656000 -379.54971 -379.54971 -5.5030205e-05 -5.7970416e-05 -0.0033160245 0.0032089043 -379.54971 0 656029 -379.54971 -379.54971 3.9976505e-05 -5.8868393e-05 5.9675702e-06 0.00017283034 -379.54971 0 Loop time of 6.53632 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.54796268 -379.549714928 -379.549714928 Force two-norm initial, final = 0.779471 2.61505e-06 Force max component initial, final = 0.641043 6.07484e-07 Final line search alpha, max atom move = 1 6.07484e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4407 | 5.4407 | 5.4407 | 0.0 | 83.24 Neigh | 0.40464 | 0.40464 | 0.40464 | 0.0 | 6.19 Comm | 0.19768 | 0.19768 | 0.19768 | 0.0 | 3.02 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.27 Other | | 0.4751 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 656029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656029 -379.4371 -379.4371 228.10924 -5.5578318 -313.33919 1003.2247 -379.4371 0 656100 -379.44042 -379.44042 -17.269645 -15.499247 113.24407 -149.55376 -379.44042 0 656200 -379.44051 -379.44051 3.078061 5.3478457 2.045742 1.8405954 -379.44051 0 656300 -379.44051 -379.44051 -1.5533304 -1.958657 -4.3454907 1.6441563 -379.44051 0 656400 -379.44051 -379.44051 -0.26513159 -0.28113915 -0.18670786 -0.32754777 -379.44051 0 656500 -379.44051 -379.44051 0.30817108 0.2792704 -0.10048112 0.74572396 -379.44051 0 656600 -379.44051 -379.44051 -0.12983499 -0.20061232 -0.16869745 -0.020195182 -379.44051 0 656700 -379.44051 -379.44051 -0.014783634 0.021663373 0.038671302 -0.10468558 -379.44051 0 656800 -379.44051 -379.44051 -8.2424691e-05 -7.6740046e-05 -8.4970492e-05 -8.5563534e-05 -379.44051 0 656875 -379.44051 -379.44051 4.0494787e-08 2.3764388e-08 6.2179707e-08 3.5540266e-08 -379.44051 0 Loop time of 7.53262 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.4370954 -379.440513164 -379.440513164 Force two-norm initial, final = 0.972673 1.1848e-10 Force max component initial, final = 0.884871 5.48605e-11 Final line search alpha, max atom move = 1 5.48605e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3875 | 6.3875 | 6.3875 | 0.0 | 84.80 Neigh | 0.45033 | 0.45033 | 0.45033 | 0.0 | 5.98 Comm | 0.23244 | 0.23244 | 0.23244 | 0.0 | 3.09 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 0.02 Other | | 0.4602 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 656875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656875 -379.29851 -379.29851 260.43308 -186.37415 -300.2019 1267.8753 -379.29851 0 656900 -379.3031 -379.3031 74.355234 256.62834 -70.415027 36.85239 -379.3031 0 657000 -379.3037 -379.3037 75.317049 130.05661 38.453388 57.441144 -379.3037 0 657100 -379.30373 -379.30373 6.8843549 4.9714344 8.7790638 6.9025664 -379.30373 0 657200 -379.30373 -379.30373 -0.024975823 -0.18338121 0.3426039 -0.23415017 -379.30373 0 657300 -379.30373 -379.30373 0.0030514217 0.00053349565 0.000850754 0.0077700155 -379.30373 0 657400 -379.30373 -379.30373 0.014794341 0.021612921 0.0067941643 0.015975939 -379.30373 0 657500 -379.30373 -379.30373 3.2812768e-05 0.00010735266 -0.00025835606 0.0002494417 -379.30373 0 657505 -379.30373 -379.30373 -0.00020275371 -0.00011615384 -0.00020162407 -0.00029048322 -379.30373 0 Loop time of 5.83905 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 = -379.298507575 -379.303731969 -379.303731969 Force two-norm initial, final = 1.21781 3.38119e-07 Force max component initial, final = 1.11852 2.56208e-07 Final line search alpha, max atom move = 1 2.56208e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7463 | 4.7463 | 4.7463 | 0.0 | 81.29 Neigh | 0.52246 | 0.52246 | 0.52246 | 0.0 | 8.95 Comm | 0.19025 | 0.19025 | 0.19025 | 0.0 | 3.26 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.02 Other | | 0.3784 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 132 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 : 657505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657505 -379.14123 -379.14123 373.10834 -299.83564 -237.42489 1656.5856 -379.14123 0 657600 -379.1486 -379.1486 -48.54156 -61.105471 -68.48383 -16.03538 -379.1486 0 657700 -379.14868 -379.14868 -8.6434312 -13.892785 -9.3396513 -2.6978571 -379.14868 0 657800 -379.14868 -379.14868 -0.40321074 0.71134981 -3.9467686 2.0257865 -379.14868 0 657900 -379.14868 -379.14868 -1.7022102 -2.1632686 -0.70063704 -2.242725 -379.14868 0 658000 -379.14868 -379.14868 -0.050137336 -0.043166336 0.0049423466 -0.11218802 -379.14868 0 658100 -379.14868 -379.14868 -0.0079864475 -0.00863085 -0.003828795 -0.011499698 -379.14868 0 658200 -379.14868 -379.14868 -0.00029700944 -0.00036208181 0.00014612785 -0.00067507436 -379.14868 0 658300 -379.14868 -379.14868 -3.1001157e-08 3.6825772e-08 -5.1479027e-08 -7.8350215e-08 -379.14868 0 658400 -379.14868 -379.14868 3.4121919e-09 -2.4628983e-09 1.4525885e-08 -1.8264114e-09 -379.14868 0 658404 -379.14868 -379.14868 -2.7860722e-09 -2.7033787e-09 5.8758989e-09 -1.1530737e-08 -379.14868 0 Loop time of 8.0909 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 = -379.141228459 -379.148681447 -379.148681447 Force two-norm initial, final = 1.55949 1.19989e-11 Force max component initial, final = 1.46175 1.01721e-11 Final line search alpha, max atom move = 1 1.01721e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7404 | 6.7404 | 6.7404 | 0.0 | 83.31 Neigh | 0.58114 | 0.58114 | 0.58114 | 0.0 | 7.18 Comm | 0.27011 | 0.27011 | 0.27011 | 0.0 | 3.34 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.02 Other | | 0.4969 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 134 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 : 658404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658404 -378.97789 -378.97789 367.65407 -335.95162 -180.62981 1619.5437 -378.97789 0 658500 -378.98597 -378.98597 -0.10600809 -32.932233 -3.165859 35.780068 -378.98597 0 658600 -378.98611 -378.98611 13.371938 7.8143741 14.714583 17.586855 -378.98611 0 658700 -378.98613 -378.98613 -0.087396403 -0.079802031 -0.51148633 0.32909915 -378.98613 0 658800 -378.98613 -378.98613 0.037534643 -0.4346527 0.18891174 0.35834489 -378.98613 0 658900 -378.98613 -378.98613 0.016166853 0.0093489768 -0.0025537535 0.041705336 -378.98613 0 659000 -378.98613 -378.98613 -4.3626944e-05 0.0001221646 -0.00017039536 -8.2650073e-05 -378.98613 0 659100 -378.98613 -378.98613 1.3271964e-08 2.6625289e-07 1.453218e-06 -1.679655e-06 -378.98613 0 659186 -378.98613 -378.98613 2.2762265e-09 -1.0423414e-08 -6.0504693e-09 2.3302563e-08 -378.98613 0 Loop time of 7.3069 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.977894727 -378.986129305 -378.986129305 Force two-norm initial, final = 1.53534 2.86225e-11 Force max component initial, final = 1.42951 2.0564e-11 Final line search alpha, max atom move = 1 2.0564e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5474 | 5.5474 | 5.5474 | 0.0 | 75.92 Neigh | 0.69452 | 0.69452 | 0.69452 | 0.0 | 9.51 Comm | 0.2867 | 0.2867 | 0.2867 | 0.0 | 3.92 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.02 Other | | 0.7764 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659186 -378.81764 -378.81764 365.65377 -395.88863 -132.18864 1625.0386 -378.81764 0 659200 -378.82411 -378.82411 127.02558 89.061409 92.824623 199.19072 -378.82411 0 659300 -378.82531 -378.82531 54.865811 58.019358 68.972323 37.605753 -378.82531 0 659400 -378.82542 -378.82542 2.0677102 1.6118704 6.0637597 -1.4724995 -378.82542 0 659500 -378.82542 -378.82542 1.6716254 1.1403179 2.1456814 1.7288771 -378.82542 0 659600 -378.82542 -378.82542 0.13309624 0.16013251 0.093897918 0.14525828 -378.82542 0 659700 -378.82542 -378.82542 0.0077659312 0.0036109813 0.023168976 -0.0034821642 -378.82542 0 659800 -378.82542 -378.82542 0.00052131093 0.0008783026 0.00029139457 0.00039423561 -378.82542 0 659887 -378.82542 -378.82542 -0.00019675192 -0.0003521418 -1.5499117e-05 -0.00022261483 -378.82542 0 Loop time of 6.39285 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 = -378.817640574 -378.825424266 -378.825424266 Force two-norm initial, final = 1.54725 3.78273e-07 Force max component initial, final = 1.43489 3.11113e-07 Final line search alpha, max atom move = 1 3.11113e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.358 | 5.358 | 5.358 | 0.0 | 83.81 Neigh | 0.59654 | 0.59654 | 0.59654 | 0.0 | 9.33 Comm | 0.14496 | 0.14496 | 0.14496 | 0.0 | 2.27 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.02 Other | | 0.2916 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 128 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 : 659887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659887 -378.79058 -378.79058 67.687832 -25.352297 -51.337294 279.75309 -378.79058 0 659900 -378.79082 -378.79082 21.779335 24.341971 14.55237 26.443663 -378.79082 0 660000 -378.79086 -378.79086 1.501796 3.4798012 0.20733041 0.81825639 -378.79086 0 660100 -378.79086 -378.79086 -0.33950873 -0.93946638 -0.0098381792 -0.06922162 -378.79086 0 660200 -378.79086 -378.79086 -0.070661993 -0.15147613 -0.13628576 0.075775905 -378.79086 0 660300 -378.79086 -378.79086 -0.0012269659 0.0027967613 0.020046615 -0.026524274 -378.79086 0 660333 -378.79086 -378.79086 1.00273e-05 0.00030485549 0.00033689592 -0.00061166952 -378.79086 0 Loop time of 3.94723 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.790578553 -378.790863613 -378.790863613 Force two-norm initial, final = 0.267789 1.02384e-06 Force max component initial, final = 0.247107 5.40278e-07 Final line search alpha, max atom move = 1 5.40278e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.192 | 3.192 | 3.192 | 0.0 | 80.87 Neigh | 0.28076 | 0.28076 | 0.28076 | 0.0 | 7.11 Comm | 0.14143 | 0.14143 | 0.14143 | 0.0 | 3.58 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.02 Other | | 0.3319 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660333 -378.62832 -378.62832 357.61111 -464.68119 -67.240486 1604.755 -378.62832 0 660400 -378.63517 -378.63517 32.654432 6.5707814 -58.65646 150.04898 -378.63517 0 660500 -378.63549 -378.63549 18.91575 22.684303 22.561341 11.501607 -378.63549 0 660600 -378.63549 -378.63549 0.17103246 -0.015883288 -0.48519532 1.014176 -378.63549 0 660700 -378.63549 -378.63549 0.010083589 -0.019373786 0.057767285 -0.0081427314 -378.63549 0 660789 -378.63549 -378.63549 -0.0085989862 -0.0091724683 -0.017742143 0.0011176522 -378.63549 0 Loop time of 4.52401 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 = -378.628317427 -378.63549212 -378.63549212 Force two-norm initial, final = 1.53972 1.77976e-05 Force max component initial, final = 1.41757 1.56766e-05 Final line search alpha, max atom move = 1 1.56766e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2612 | 3.2612 | 3.2612 | 0.0 | 72.09 Neigh | 0.693 | 0.693 | 0.693 | 0.0 | 15.32 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 3.66 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.02 Other | | 0.4032 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 168 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660789 -378.48859 -378.48859 354.25469 -390.54618 -33.632609 1486.9429 -378.48859 0 660800 -378.49333 -378.49333 71.053369 149.54551 124.84867 -61.234073 -378.49333 0 660900 -378.49453 -378.49453 9.2626569 -3.4413429 -2.7199865 33.9493 -378.49453 0 661000 -378.49461 -378.49461 -0.5556379 -0.37674073 -0.63828317 -0.6518898 -378.49461 0 661100 -378.49462 -378.49462 0.22739752 0.12685988 0.45632617 0.099006503 -378.49462 0 661200 -378.49462 -378.49462 0.0057552127 -0.00054286798 0.028627558 -0.010819052 -378.49462 0 661300 -378.49462 -378.49462 0.010705745 0.010705315 0.012870997 0.0085409226 -378.49462 0 661400 -378.49462 -378.49462 5.0754236e-06 -1.3537871e-05 -2.2722736e-06 3.1036416e-05 -378.49462 0 661500 -378.49462 -378.49462 1.1352784e-05 1.138998e-05 1.1774669e-05 1.0893703e-05 -378.49462 0 661510 -378.49462 -378.49462 5.2123758e-08 4.9041948e-07 1.8195437e-06 -2.1535919e-06 -378.49462 0 Loop time of 6.88467 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.488594925 -378.494615426 -378.494615426 Force two-norm initial, final = 1.41594 3.71581e-09 Force max component initial, final = 1.31393 1.90282e-09 Final line search alpha, max atom move = 1 1.90282e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2043 | 5.2043 | 5.2043 | 0.0 | 75.59 Neigh | 0.98739 | 0.98739 | 0.98739 | 0.0 | 14.34 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 3.42 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.02 Other | | 0.4558 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 204 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661510 -378.36847 -378.36847 315.54705 -299.69706 -23.626502 1269.9647 -378.36847 0 661600 -378.37288 -378.37288 -4.0739758 5.2458917 6.5090958 -23.976915 -378.37288 0 661700 -378.37292 -378.37292 -10.586672 -3.9399614 -8.132708 -19.687348 -378.37292 0 661800 -378.37293 -378.37293 -1.0144048 -0.16832432 -2.1428434 -0.73204675 -378.37293 0 661900 -378.37293 -378.37293 0.50595013 0.58908724 0.17639493 0.75236822 -378.37293 0 662000 -378.37293 -378.37293 -0.033926075 0.0028805829 -0.032762296 -0.071896513 -378.37293 0 662100 -378.37293 -378.37293 -0.020486963 0.011145682 -0.022666515 -0.049940056 -378.37293 0 662188 -378.37293 -378.37293 -0.010836577 0.013272106 -0.037402286 -0.0083795502 -378.37293 0 Loop time of 6.16916 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.368468503 -378.372929187 -378.372929187 Force two-norm initial, final = 1.20453 4.57538e-05 Force max component initial, final = 1.12257 3.3069e-05 Final line search alpha, max atom move = 1 3.3069e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9541 | 4.9541 | 4.9541 | 0.0 | 80.30 Neigh | 0.48631 | 0.48631 | 0.48631 | 0.0 | 7.88 Comm | 0.25656 | 0.25656 | 0.25656 | 0.0 | 4.16 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.29 Other | | 0.4541 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 124 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 : 662188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662188 -378.27003 -378.27003 247.42817 -302.25881 -11.11319 1055.6565 -378.27003 0 662200 -378.27234 -378.27234 -184.28546 5.4076569 -408.17673 -150.0873 -378.27234 0 662300 -378.27317 -378.27317 -14.469895 -5.0918663 -22.417776 -15.900043 -378.27317 0 662400 -378.27318 -378.27318 3.6350209 4.5127855 4.8656112 1.5266661 -378.27318 0 662500 -378.27318 -378.27318 -0.62955679 -2.4508308 1.9091613 -1.3470008 -378.27318 0 662600 -378.27318 -378.27318 -0.11492452 -0.037201458 -0.048321063 -0.25925105 -378.27318 0 662700 -378.27318 -378.27318 0.00044073759 0.00049096276 0.00042611732 0.0004051327 -378.27318 0 662800 -378.27318 -378.27318 -3.5222392e-07 -9.3275151e-06 4.2219891e-06 4.0488542e-06 -378.27318 0 662897 -378.27318 -378.27318 -4.9037494e-09 -9.1765031e-08 2.807136e-08 4.8982423e-08 -378.27318 0 Loop time of 6.18681 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.270028947 -378.273182642 -378.273182642 Force two-norm initial, final = 1.01207 9.63053e-11 Force max component initial, final = 0.93341 8.11691e-11 Final line search alpha, max atom move = 1 8.11691e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1682 | 5.1682 | 5.1682 | 0.0 | 83.54 Neigh | 0.33449 | 0.33449 | 0.33449 | 0.0 | 5.41 Comm | 0.18935 | 0.18935 | 0.18935 | 0.0 | 3.06 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.017787 | 0.017787 | 0.017787 | 0.0 | 0.29 Other | | 0.4767 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 662897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662897 -378.19374 -378.19374 250.94409 -298.93006 48.152639 1003.6097 -378.19374 0 662900 -378.19397 -378.19397 490.26372 896.85634 490.88385 83.050964 -378.19397 0 663000 -378.19596 -378.19596 -31.073729 -52.114277 -42.705204 1.5982957 -378.19596 0 663100 -378.19603 -378.19603 8.1134076 19.212651 -0.78006298 5.9076345 -378.19603 0 663200 -378.19604 -378.19604 -0.81940883 -1.1818548 -1.0469362 -0.22943548 -378.19604 0 663300 -378.19604 -378.19604 -0.2789394 -0.12929596 0.33775678 -1.045279 -378.19604 0 663400 -378.19604 -378.19604 0.49326423 0.7746289 0.6912304 0.013933396 -378.19604 0 663500 -378.19604 -378.19604 0.34057394 0.52516959 0.5698054 -0.073253186 -378.19604 0 663600 -378.19604 -378.19604 -0.041916535 0.0070871279 -3.6200079e-05 -0.13280053 -378.19604 0 663700 -378.19604 -378.19604 0.0025244915 0.00021766797 0.0054151959 0.0019406106 -378.19604 0 663748 -378.19604 -378.19604 0.00017519552 0.00011479491 0.00024729966 0.00016349199 -378.19604 0 Loop time of 8.35959 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 = -378.193737246 -378.196039306 -378.196039306 Force two-norm initial, final = 0.954472 4.19897e-07 Force max component initial, final = 0.88762 2.18759e-07 Final line search alpha, max atom move = 1 2.18759e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2039 | 6.2039 | 6.2039 | 0.0 | 74.21 Neigh | 1.2712 | 1.2712 | 1.2712 | 0.0 | 15.21 Comm | 0.265 | 0.265 | 0.265 | 0.0 | 3.17 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.02 Other | | 0.6173 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 306 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663748 -378.14226 -378.14226 248.08181 -165.16234 97.594076 811.81369 -378.14226 0 663800 -378.14347 -378.14347 -41.295652 -62.694013 31.136247 -92.329189 -378.14347 0 663900 -378.14357 -378.14357 -3.940068 -3.9754617 -4.513221 -3.3315215 -378.14357 0 664000 -378.14357 -378.14357 1.4725244 1.4663384 2.110427 0.84080779 -378.14357 0 664100 -378.14357 -378.14357 0.067850405 -0.081200093 -0.061600146 0.34635145 -378.14357 0 664200 -378.14357 -378.14357 -0.017778735 -0.020538262 -0.0091837175 -0.023614225 -378.14357 0 664268 -378.14357 -378.14357 -3.9327047e-05 -0.0001089251 -2.9072348e-06 -6.1488105e-06 -378.14357 0 Loop time of 4.6453 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.14226308 -378.143570503 -378.143570503 Force two-norm initial, final = 0.75617 1.90585e-07 Force max component initial, final = 0.718174 9.63899e-08 Final line search alpha, max atom move = 1 9.63899e-08 Iterations, force evaluations = 520 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6905 | 3.6905 | 3.6905 | 0.0 | 79.45 Neigh | 0.41469 | 0.41469 | 0.41469 | 0.0 | 8.93 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 2.56 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.02 Other | | 0.42 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 664268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664268 -378.11537 -378.11537 55.531543 -77.575674 22.245392 221.92491 -378.11537 0 664300 -378.11562 -378.11562 21.625698 -20.294716 13.467435 71.704375 -378.11562 0 664400 -378.11565 -378.11565 4.5134662 3.5529749 3.3386035 6.6488203 -378.11565 0 664500 -378.11566 -378.11566 -0.012810917 0.65810183 -0.33457522 -0.36195936 -378.11566 0 664600 -378.11566 -378.11566 -1.2430264 -0.55571501 -0.23996647 -2.9333978 -378.11566 0 664700 -378.11566 -378.11566 -0.058859276 -0.16096609 -0.026455075 0.010843335 -378.11566 0 664800 -378.11566 -378.11566 -0.00032286682 -0.00053227552 0.00015519626 -0.00059152121 -378.11566 0 664900 -378.11566 -378.11566 -1.2186705e-05 -2.8638111e-05 -8.339719e-06 4.1771687e-07 -378.11566 0 665000 -378.11566 -378.11566 -3.2020285e-06 -3.3074063e-06 -2.7568595e-06 -3.5418197e-06 -378.11566 0 665100 -378.11566 -378.11566 2.4080111e-09 -7.4323854e-10 -5.4568629e-09 1.3424135e-08 -378.11566 0 665147 -378.11566 -378.11566 9.8095503e-09 3.457232e-09 1.3723367e-08 1.2248052e-08 -378.11566 0 Loop time of 7.43167 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 = -378.115368968 -378.115664502 -378.115664502 Force two-norm initial, final = 0.224637 1.68229e-11 Force max component initial, final = 0.196371 1.21435e-11 Final line search alpha, max atom move = 1 1.21435e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.483 | 6.483 | 6.483 | 0.0 | 87.23 Neigh | 0.196 | 0.196 | 0.196 | 0.0 | 2.64 Comm | 0.22878 | 0.22878 | 0.22878 | 0.0 | 3.08 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 0.03 Other | | 0.5217 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 665147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665147 -378.11209 -378.11209 -16.52937 -10.575018 -8.8778324 -30.13526 -378.11209 0 665200 -378.11213 -378.11213 -0.785776 8.6464787 -0.12417993 -10.879627 -378.11213 0 665300 -378.11213 -378.11213 -0.87767848 -4.4491762 1.1211482 0.69499256 -378.11213 0 665400 -378.11213 -378.11213 0.23360541 -0.032880763 -0.15804298 0.89173999 -378.11213 0 665500 -378.11213 -378.11213 0.081550214 0.37178957 1.1831117 -1.3102507 -378.11213 0 665600 -378.11213 -378.11213 0.29572812 0.26734039 0.40055677 0.21928721 -378.11213 0 665700 -378.11213 -378.11213 -0.0078550503 0.0022747621 -0.0060598032 -0.01978011 -378.11213 0 665720 -378.11213 -378.11213 0.0025626972 0.00097500365 0.00068715651 0.0060259315 -378.11213 0 Loop time of 4.82769 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.112094289 -378.112129095 -378.112129095 Force two-norm initial, final = 0.0374794 5.7507e-06 Force max component initial, final = 0.0266668 5.33236e-06 Final line search alpha, max atom move = 1 5.33236e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.186 | 4.186 | 4.186 | 0.0 | 86.71 Neigh | 0.14464 | 0.14464 | 0.14464 | 0.0 | 3.00 Comm | 0.16211 | 0.16211 | 0.16211 | 0.0 | 3.36 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.03 Other | | 0.3335 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 665720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665720 -378.13263 -378.13263 -87.313725 87.030952 0.99228865 -349.96441 -378.13263 0 665800 -378.13284 -378.13284 -15.946882 -2.5541268 -11.195646 -34.090873 -378.13284 0 665900 -378.13285 -378.13285 0.58215931 -2.1129585 0.87913681 2.9802997 -378.13285 0 666000 -378.13285 -378.13285 0.018908373 0.0005812612 -0.014389743 0.0705336 -378.13285 0 666057 -378.13285 -378.13285 0.018199749 0.027202263 0.032307621 -0.0049106367 -378.13285 0 Loop time of 3.0068 on 1 procs for 337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.132630779 -378.132846593 -378.132846593 Force two-norm initial, final = 0.325879 5.72486e-05 Force max component initial, final = 0.309681 2.85868e-05 Final line search alpha, max atom move = 1 2.85868e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5317 | 2.5317 | 2.5317 | 0.0 | 84.20 Neigh | 0.27144 | 0.27144 | 0.27144 | 0.0 | 9.03 Comm | 0.054081 | 0.054081 | 0.054081 | 0.0 | 1.80 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.1487 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 666057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666057 -378.17722 -378.17722 -134.26476 113.16316 10.002537 -525.95997 -378.17722 0 666100 -378.17793 -378.17793 -1.8273492 -6.4802829 11.929599 -10.931364 -378.17793 0 666200 -378.17799 -378.17799 1.9987943 -0.96653524 0.9999803 5.9629379 -378.17799 0 666300 -378.17799 -378.17799 0.90968118 1.8644199 1.0601659 -0.19554229 -378.17799 0 666400 -378.17799 -378.17799 -0.24395118 0.017640001 -1.1913207 0.44182715 -378.17799 0 666500 -378.17799 -378.17799 0.02584473 0.068072693 -0.036206396 0.045667893 -378.17799 0 666600 -378.17799 -378.17799 0.031820168 0.084395238 0.0071573206 0.0039079447 -378.17799 0 666700 -378.17799 -378.17799 0.026013268 -0.010460841 0.054055292 0.034445353 -378.17799 0 666730 -378.17799 -378.17799 0.0068405826 -0.048545596 0.076310535 -0.0072431916 -378.17799 0 Loop time of 5.89386 on 1 procs for 673 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 = -378.177222517 -378.177993884 -378.177993884 Force two-norm initial, final = 0.493684 8.79937e-05 Force max component initial, final = 0.46538 6.75121e-05 Final line search alpha, max atom move = 1 6.75121e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7311 | 4.7311 | 4.7311 | 0.0 | 80.27 Neigh | 0.39216 | 0.39216 | 0.39216 | 0.0 | 6.65 Comm | 0.23988 | 0.23988 | 0.23988 | 0.0 | 4.07 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.017675 | 0.017675 | 0.017675 | 0.0 | 0.30 Other | | 0.5127 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666730 -378.24609 -378.24609 -157.54669 202.58128 22.157383 -697.37874 -378.24609 0 666800 -378.24752 -378.24752 6.3894904 4.7458564 6.8001871 7.6224277 -378.24752 0 666900 -378.24758 -378.24758 1.607538 1.9293526 4.2732049 -1.3799435 -378.24758 0 667000 -378.24758 -378.24758 2.8241361 2.2185708 3.3969483 2.8568893 -378.24758 0 667100 -378.24758 -378.24758 -0.25661194 -0.13086522 -0.55568982 -0.083280781 -378.24758 0 667200 -378.24758 -378.24758 0.072739564 0.1080706 0.12414174 -0.01399365 -378.24758 0 667300 -378.24758 -378.24758 0.016259653 0.0060993371 0.0070759509 0.035603672 -378.24758 0 667400 -378.24758 -378.24758 -0.0073253628 -0.020041438 -0.016898947 0.014964296 -378.24758 0 667500 -378.24758 -378.24758 0.0043931963 -0.0097879971 0.011758773 0.011208813 -378.24758 0 667574 -378.24758 -378.24758 0.00025543819 8.3171335e-05 0.00030998229 0.00037316094 -378.24758 0 Loop time of 7.3471 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.246090622 -378.247576254 -378.247576254 Force two-norm initial, final = 0.671083 7.27867e-07 Force max component initial, final = 0.616961 3.30143e-07 Final line search alpha, max atom move = 1 3.30143e-07 Iterations, force evaluations = 844 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8207 | 5.8207 | 5.8207 | 0.0 | 79.22 Neigh | 0.40617 | 0.40617 | 0.40617 | 0.0 | 5.53 Comm | 0.33551 | 0.33551 | 0.33551 | 0.0 | 4.57 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.03 Other | | 0.7825 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 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 : 667574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667574 -378.33933 -378.33933 -205.25705 276.4981 32.183298 -924.45256 -378.33933 0 667600 -378.34156 -378.34156 16.452791 2.0139577 59.191858 -11.847441 -378.34156 0 667700 -378.34189 -378.34189 24.574833 6.316174 3.6494048 63.758919 -378.34189 0 667800 -378.34193 -378.34193 4.5791599 -0.68045884 2.7965669 11.621372 -378.34193 0 667900 -378.34194 -378.34194 0.22780665 1.694694 1.5966929 -2.6079669 -378.34194 0 668000 -378.34194 -378.34194 -1.3064991 -0.57570894 -1.7921955 -1.551593 -378.34194 0 668100 -378.34194 -378.34194 -1.9554116 -1.4615153 -1.8096637 -2.5950557 -378.34194 0 668200 -378.34194 -378.34194 0.50472148 0.28402433 0.78963641 0.4405037 -378.34194 0 668300 -378.34194 -378.34194 -0.0033011502 0.0067448328 -0.014105995 -0.0025422881 -378.34194 0 668400 -378.34194 -378.34194 -1.8145541e-06 3.7523446e-06 -9.5041097e-07 -8.2455961e-06 -378.34194 0 668500 -378.34194 -378.34194 -1.3345062e-07 1.5540759e-06 -1.6964495e-06 -2.5797815e-07 -378.34194 0 668600 -378.34194 -378.34194 2.5792583e-08 4.1220205e-09 1.8672536e-08 5.4583192e-08 -378.34194 0 668675 -378.34194 -378.34194 1.1548115e-08 2.1890475e-08 1.6226386e-08 -3.4725153e-09 -378.34194 0 Loop time of 10.7755 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.339327963 -378.341938757 -378.341938757 Force two-norm initial, final = 0.89071 2.47944e-11 Force max component initial, final = 0.8177 1.93561e-11 Final line search alpha, max atom move = 1 1.93561e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0599 | 8.0599 | 8.0599 | 0.0 | 74.80 Neigh | 1.4812 | 1.4812 | 1.4812 | 0.0 | 13.75 Comm | 0.38483 | 0.38483 | 0.38483 | 0.0 | 3.57 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.02292 | 0.02292 | 0.02292 | 0.0 | 0.21 Other | | 0.8262 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 356 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668675 -378.45556 -378.45556 -343.47892 158.08413 -31.219211 -1157.3017 -378.45556 0 668700 -378.45904 -378.45904 8.7062652 109.26923 -171.20146 88.05103 -378.45904 0 668800 -378.45962 -378.45962 -50.144325 -27.518269 -4.2788328 -118.63587 -378.45962 0 668900 -378.45968 -378.45968 -8.0802179 -8.4814238 -1.7774208 -13.981809 -378.45968 0 669000 -378.45968 -378.45968 -0.11498158 0.31174093 -0.80839658 0.1517109 -378.45968 0 669100 -378.45968 -378.45968 -0.02348318 0.073497593 0.12092586 -0.26487299 -378.45968 0 669200 -378.45968 -378.45968 -0.0015159628 -0.002966869 -0.00044801036 -0.0011330089 -378.45968 0 669300 -378.45968 -378.45968 -3.8203103e-06 9.1086349e-07 6.4301941e-07 -1.3014814e-05 -378.45968 0 669400 -378.45968 -378.45968 -2.0380507e-06 -7.110979e-06 2.1594407e-06 -1.1626138e-06 -378.45968 0 669500 -378.45968 -378.45968 -1.3503363e-07 -2.1959773e-07 -1.5360551e-07 -3.1897632e-08 -378.45968 0 669506 -378.45968 -378.45968 -1.0590128e-08 -1.1973892e-08 -1.0705825e-08 -9.090668e-09 -378.45968 0 Loop time of 8.01259 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.455562383 -378.459680026 -378.459680026 Force two-norm initial, final = 1.08072 2.87385e-11 Force max component initial, final = 1.02342 1.05843e-11 Final line search alpha, max atom move = 1 1.05843e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2746 | 6.2746 | 6.2746 | 0.0 | 78.31 Neigh | 1.0203 | 1.0203 | 1.0203 | 0.0 | 12.73 Comm | 0.32169 | 0.32169 | 0.32169 | 0.0 | 4.01 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0019841 | 0.0019841 | 0.0019841 | 0.0 | 0.02 Other | | 0.3937 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 236 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669506 -378.59301 -378.59301 -287.09943 318.04691 66.173084 -1245.5183 -378.59301 0 669600 -378.59803 -378.59803 -48.488675 -35.38194 -75.751395 -34.332689 -378.59803 0 669700 -378.59813 -378.59813 -3.4111361 -3.8638153 -1.5507425 -4.8188507 -378.59813 0 669800 -378.59813 -378.59813 -0.14755968 -0.91108122 0.020072247 0.44832993 -378.59813 0 669900 -378.59813 -378.59813 0.073181939 -0.0090459163 -0.013801221 0.24239296 -378.59813 0 670000 -378.59813 -378.59813 0.0043104968 -0.006353114 -0.0075808891 0.026865494 -378.59813 0 670100 -378.59813 -378.59813 0.00021561326 0.00046074952 0.00040728604 -0.00022119579 -378.59813 0 670200 -378.59813 -378.59813 9.6050774e-06 7.3659114e-06 7.7675693e-06 1.3681751e-05 -378.59813 0 670300 -378.59813 -378.59813 1.7088924e-07 1.9616688e-07 1.1168501e-07 2.0481583e-07 -378.59813 0 670400 -378.59813 -378.59813 -6.8248487e-08 2.1583238e-10 -2.9055879e-08 -1.7590542e-07 -378.59813 0 670422 -378.59813 -378.59813 -1.9721493e-08 -1.0714449e-07 1.1242843e-08 3.6737165e-08 -378.59813 0 Loop time of 8.21388 on 1 procs for 916 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.593007277 -378.598132506 -378.598132506 Force two-norm initial, final = 1.19223 1.0657e-10 Force max component initial, final = 1.10105 9.46743e-11 Final line search alpha, max atom move = 1 9.46743e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7735 | 6.7735 | 6.7735 | 0.0 | 82.46 Neigh | 0.63276 | 0.63276 | 0.63276 | 0.0 | 7.70 Comm | 0.30671 | 0.30671 | 0.30671 | 0.0 | 3.73 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.01 Modify | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.03 Other | | 0.4983 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 138 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 : 670422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670422 -378.74586 -378.74586 -265.34509 451.71715 102.02055 -1349.773 -378.74586 0 670500 -378.75196 -378.75196 18.81785 22.014206 39.965078 -5.5257347 -378.75196 0 670600 -378.75207 -378.75207 -1.4069775 0.14229184 -1.4424183 -2.9208062 -378.75207 0 670700 -378.75207 -378.75207 -0.4309448 -0.53875096 -0.25623446 -0.49784899 -378.75207 0 670800 -378.75207 -378.75207 0.39163979 0.3022179 -0.42893176 1.3016332 -378.75207 0 670900 -378.75207 -378.75207 -0.0083209814 0.0076914945 -0.0083255641 -0.024328875 -378.75207 0 671000 -378.75207 -378.75207 -0.00051590212 -0.0019980167 0.0048921793 -0.004441869 -378.75207 0 671100 -378.75207 -378.75207 -1.802407e-05 -1.4927869e-05 -1.1420024e-05 -2.7724317e-05 -378.75207 0 671200 -378.75207 -378.75207 -6.320099e-08 7.4758425e-08 1.3164803e-07 -3.9600943e-07 -378.75207 0 671238 -378.75207 -378.75207 1.2744926e-08 1.5117978e-08 3.516583e-08 -1.204903e-08 -378.75207 0 Loop time of 7.41017 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 = -378.745862717 -378.752074583 -378.752074583 Force two-norm initial, final = 1.31946 3.78368e-11 Force max component initial, final = 1.19285 3.10701e-11 Final line search alpha, max atom move = 1 3.10701e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2611 | 6.2611 | 6.2611 | 0.0 | 84.49 Neigh | 0.6728 | 0.6728 | 0.6728 | 0.0 | 9.08 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 2.03 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 0.02 Other | | 0.3234 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 146 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 : 671238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671238 -378.90862 -378.90862 -302.43237 439.26747 136.51984 -1483.0844 -378.90862 0 671300 -378.9154 -378.9154 -12.943568 -2.8717182 -71.105493 35.146507 -378.9154 0 671400 -378.91573 -378.91573 -21.442983 -26.178794 -8.8943773 -29.255778 -378.91573 0 671500 -378.91575 -378.91575 0.82057821 2.708868 -3.1160535 2.8689201 -378.91575 0 671600 -378.91575 -378.91575 1.6523458 2.8493138 0.62697776 1.4807459 -378.91575 0 671700 -378.91575 -378.91575 0.13133727 0.14810965 0.16121464 0.084687524 -378.91575 0 671800 -378.91575 -378.91575 0.0022295148 0.00057678787 0.0026218402 0.0034899164 -378.91575 0 671900 -378.91575 -378.91575 2.3475835e-05 0.00024837357 -0.00016137366 -1.6572404e-05 -378.91575 0 672000 -378.91575 -378.91575 -3.1831716e-08 1.0998861e-06 -4.7525278e-07 -7.2012844e-07 -378.91575 0 672100 -378.91575 -378.91575 1.2747431e-08 2.1241217e-08 1.3058015e-08 3.9430616e-09 -378.91575 0 672151 -378.91575 -378.91575 2.0727026e-09 3.2451051e-09 3.0188711e-09 -4.5868258e-11 -378.91575 0 Loop time of 8.522 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.908621323 -378.915748406 -378.915748406 Force two-norm initial, final = 1.43212 4.49718e-12 Force max component initial, final = 1.31028 2.8654e-12 Final line search alpha, max atom move = 1 2.8654e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.91 | 6.91 | 6.91 | 0.0 | 81.08 Neigh | 0.93391 | 0.93391 | 0.93391 | 0.0 | 10.96 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 2.27 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.02 Other | | 0.482 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 209 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672151 -379.07536 -379.07536 -328.36032 394.85595 118.22868 -1498.1656 -379.07536 0 672200 -379.08235 -379.08235 42.588272 -47.548594 69.126228 106.18718 -379.08235 0 672300 -379.08277 -379.08277 -1.6683461 -9.5890578 5.6957665 -1.1117471 -379.08277 0 672400 -379.0828 -379.0828 1.2712138 1.7350077 5.4538882 -3.3752545 -379.0828 0 672500 -379.0828 -379.0828 0.21391302 0.56565051 0.78281337 -0.70672483 -379.0828 0 672600 -379.08281 -379.08281 0.049171488 0.095356861 0.1527117 -0.1005541 -379.08281 0 672700 -379.08281 -379.08281 -2.7883682e-06 0.00022656771 -0.00030342915 6.8496338e-05 -379.08281 0 672727 -379.08281 -379.08281 1.6993493e-06 -2.0454067e-06 3.3032786e-06 3.8401761e-06 -379.08281 0 Loop time of 5.47094 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.075364499 -379.08280514 -379.08280514 Force two-norm initial, final = 1.43528 2.11847e-08 Force max component initial, final = 1.32318 5.16709e-09 Final line search alpha, max atom move = 1 5.16709e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0508 | 4.0508 | 4.0508 | 0.0 | 74.04 Neigh | 0.6305 | 0.6305 | 0.6305 | 0.0 | 11.52 Comm | 0.29361 | 0.29361 | 0.29361 | 0.0 | 5.37 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.02 Other | | 0.4945 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 154 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672727 -379.2378 -379.2378 -291.83029 321.17856 230.58036 -1427.2498 -379.2378 0 672800 -379.24448 -379.24448 61.242149 26.906633 96.788929 60.030886 -379.24448 0 672900 -379.24475 -379.24475 115.77826 170.48648 164.14792 12.700375 -379.24475 0 673000 -379.24478 -379.24478 1.115366 1.3982246 1.7854411 0.16243232 -379.24478 0 673100 -379.24478 -379.24478 -0.36793563 -0.1198914 -0.47234478 -0.51157072 -379.24478 0 673200 -379.24478 -379.24478 -0.00097321473 -0.0033639002 0.0002638887 0.00018036726 -379.24478 0 673300 -379.24478 -379.24478 -4.8679825e-07 -4.2334024e-07 -1.1779441e-06 1.4088961e-07 -379.24478 0 673345 -379.24478 -379.24478 1.1287314e-06 1.2698427e-06 1.2185985e-06 8.9775303e-07 -379.24478 0 Loop time of 6.00365 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.237801432 -379.244775307 -379.244775307 Force two-norm initial, final = 1.36912 2.30858e-09 Force max component initial, final = 1.26016 1.12064e-09 Final line search alpha, max atom move = 1 1.12064e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5521 | 4.5521 | 4.5521 | 0.0 | 75.82 Neigh | 0.83405 | 0.83405 | 0.83405 | 0.0 | 13.89 Comm | 0.21226 | 0.21226 | 0.21226 | 0.0 | 3.54 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.02 Other | | 0.4036 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 188 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673345 -379.38662 -379.38662 -287.10651 189.99565 244.61471 -1295.9299 -379.38662 0 673400 -379.39228 -379.39228 45.843046 11.878652 -27.017096 152.66758 -379.39228 0 673500 -379.39253 -379.39253 27.463017 33.026872 33.068888 16.293291 -379.39253 0 673600 -379.39255 -379.39255 -1.57232 -1.0335063 -2.4333892 -1.2500645 -379.39255 0 673700 -379.39255 -379.39255 -0.23311438 -0.10524883 -0.20169987 -0.39239443 -379.39255 0 673800 -379.39255 -379.39255 -0.00065496492 0.0056577746 0.0098187325 -0.017441402 -379.39255 0 673888 -379.39255 -379.39255 -5.2574602e-05 -4.3388529e-05 -7.0187076e-05 -4.4148203e-05 -379.39255 0 Loop time of 5.22203 on 1 procs for 543 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 = -379.386624048 -379.392551943 -379.392551943 Force two-norm initial, final = 1.23403 2.5623e-07 Force max component initial, final = 1.14391 6.19347e-08 Final line search alpha, max atom move = 1 6.19347e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0845 | 4.0845 | 4.0845 | 0.0 | 78.22 Neigh | 0.64884 | 0.64884 | 0.64884 | 0.0 | 12.43 Comm | 0.2061 | 0.2061 | 0.2061 | 0.0 | 3.95 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.02 Other | | 0.2812 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 673888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673888 -379.51299 -379.51299 -292.00771 36.484664 229.48485 -1141.9926 -379.51299 0 673900 -379.51608 -379.51608 329.44226 554.70821 126.56558 307.05298 -379.51608 0 674000 -379.5174 -379.5174 -32.487073 -50.729785 -53.932107 7.200671 -379.5174 0 674100 -379.5175 -379.5175 7.1530164 8.3071289 6.587718 6.5642024 -379.5175 0 674200 -379.51751 -379.51751 1.9517353 3.9687735 0.41282632 1.4736061 -379.51751 0 674300 -379.51751 -379.51751 0.11786506 0.033554802 0.026366071 0.29367429 -379.51751 0 674400 -379.51751 -379.51751 0.029680464 0.21907723 -0.17643807 0.046402231 -379.51751 0 674500 -379.51751 -379.51751 0.0010326668 -0.0181165 0.034215001 -0.0130005 -379.51751 0 674600 -379.51751 -379.51751 0.0042792623 0.026232368 -0.021897274 0.0085026931 -379.51751 0 674668 -379.51751 -379.51751 0.002010685 0.0042352434 -0.00061374843 0.00241056 -379.51751 0 Loop time of 7.64841 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.512985889 -379.517507724 -379.517507724 Force two-norm initial, final = 1.07761 4.71729e-06 Force max component initial, final = 1.00778 3.73625e-06 Final line search alpha, max atom move = 1 3.73625e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6268 | 5.6268 | 5.6268 | 0.0 | 73.57 Neigh | 1.0855 | 1.0855 | 1.0855 | 0.0 | 14.19 Comm | 0.24152 | 0.24152 | 0.24152 | 0.0 | 3.16 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.02 Other | | 0.6925 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 250 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674668 -379.6086 -379.6086 -211.6603 -107.29405 337.44121 -865.12804 -379.6086 0 674700 -379.611 -379.611 66.566757 20.589888 24.3804 154.72998 -379.611 0 674800 -379.61127 -379.61127 -1.1569603 -2.4926669 2.2217051 -3.1999192 -379.61127 0 674900 -379.61128 -379.61128 -3.7077998 -5.2477752 -4.7211228 -1.1545013 -379.61128 0 675000 -379.61128 -379.61128 0.32594266 -0.37358841 0.022535949 1.3288804 -379.61128 0 675100 -379.61128 -379.61128 0.088460604 -0.027008686 -0.099278751 0.39166925 -379.61128 0 675200 -379.61128 -379.61128 -0.066235145 -0.069660475 -0.090758816 -0.038286146 -379.61128 0 675300 -379.61128 -379.61128 -0.016438134 -0.0092106533 -0.019652657 -0.020451093 -379.61128 0 675400 -379.61128 -379.61128 3.6320202e-06 0.0004072228 -0.00030838453 -8.7942217e-05 -379.61128 0 675500 -379.61128 -379.61128 -2.7115397e-09 1.2501696e-08 -9.6636732e-09 -1.0972641e-08 -379.61128 0 675600 -379.61128 -379.61128 -8.0788564e-09 -7.4573286e-09 -1.6518343e-08 -2.6089807e-10 -379.61128 0 675613 -379.61128 -379.61128 1.3628756e-08 1.3497068e-08 1.7802784e-08 9.5864158e-09 -379.61128 0 Loop time of 8.56255 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.608600385 -379.61127807 -379.61127807 Force two-norm initial, final = 0.860555 2.19123e-11 Force max component initial, final = 0.763267 1.57015e-11 Final line search alpha, max atom move = 1 1.57015e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0237 | 7.0237 | 7.0237 | 0.0 | 82.03 Neigh | 0.6642 | 0.6642 | 0.6642 | 0.0 | 7.76 Comm | 0.26853 | 0.26853 | 0.26853 | 0.0 | 3.14 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.01 Modify | 0.034724 | 0.034724 | 0.034724 | 0.0 | 0.41 Other | | 0.5709 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 160 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675613 -379.66859 -379.66859 -30.420431 -115.67583 467.99974 -443.5852 -379.66859 0 675700 -379.66955 -379.66955 46.405516 56.712396 34.202501 48.301653 -379.66955 0 675800 -379.66961 -379.66961 3.5836368 2.4777453 2.1985028 6.0746625 -379.66961 0 675900 -379.66963 -379.66963 -16.135779 -13.346823 -17.894198 -17.166317 -379.66963 0 676000 -379.66964 -379.66964 -0.616976 -0.33152826 -0.35569702 -1.1637027 -379.66964 0 676100 -379.66964 -379.66964 0.50078285 0.44313176 0.57061681 0.48859998 -379.66964 0 676200 -379.66964 -379.66964 0.0010449285 -0.002627563 0.0025300437 0.0032323048 -379.66964 0 676216 -379.66964 -379.66964 6.7551695e-06 8.5281436e-05 -6.840493e-05 3.389002e-06 -379.66964 0 Loop time of 5.8628 on 1 procs for 603 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.668586849 -379.669635738 -379.669635738 Force two-norm initial, final = 0.596945 1.71097e-07 Force max component initial, final = 0.412827 7.52256e-08 Final line search alpha, max atom move = 1 7.52256e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3512 | 4.3512 | 4.3512 | 0.0 | 74.22 Neigh | 0.90977 | 0.90977 | 0.90977 | 0.0 | 15.52 Comm | 0.22395 | 0.22395 | 0.22395 | 0.0 | 3.82 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.017559 | 0.017559 | 0.017559 | 0.0 | 0.30 Other | | 0.3601 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 191 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676216 -379.69307 -379.69307 5.7768388 -305.24968 470.59259 -148.01239 -379.69307 0 676300 -379.69327 -379.69327 -0.24376194 -0.4815122 -0.35890389 0.10913027 -379.69327 0 676400 -379.69327 -379.69327 -0.0678299 -0.03798373 -0.06644053 -0.09906544 -379.69327 0 676500 -379.69327 -379.69327 -0.034562322 -0.024469467 -0.069708512 -0.0095089878 -379.69327 0 676559 -379.69327 -379.69327 0.00020881992 0.0025402286 0.0054491387 -0.0073629076 -379.69327 0 Loop time of 2.99183 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.693069201 -379.693268898 -379.693268898 Force two-norm initial, final = 0.515242 1.04957e-05 Force max component initial, final = 0.41508 6.49478e-06 Final line search alpha, max atom move = 1 6.49478e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5212 | 2.5212 | 2.5212 | 0.0 | 84.27 Neigh | 0.11768 | 0.11768 | 0.11768 | 0.0 | 3.93 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 3.95 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.234 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 676559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676559 -379.68602 -379.68602 34.998206 -576.46431 477.34242 204.11651 -379.68602 0 676600 -379.68622 -379.68622 8.2802532 14.598828 12.501558 -2.2596261 -379.68622 0 676700 -379.68623 -379.68623 1.8122242 0.39600285 -1.4807513 6.521421 -379.68623 0 676800 -379.68623 -379.68623 0.13438179 -0.30568028 0.4657851 0.24304053 -379.68623 0 676900 -379.68623 -379.68623 -0.35885346 -0.15645407 -0.34053314 -0.57957316 -379.68623 0 677000 -379.68623 -379.68623 8.7727638e-05 -0.0019623377 0.0018158501 0.00040967054 -379.68623 0 677100 -379.68623 -379.68623 2.6990048e-06 1.2704362e-05 -8.9162606e-07 -3.7157219e-06 -379.68623 0 677200 -379.68623 -379.68623 1.1591433e-06 1.2604715e-06 7.8663205e-07 1.4303264e-06 -379.68623 0 677300 -379.68623 -379.68623 7.5165275e-10 -1.7597717e-10 1.0651811e-09 1.3657543e-09 -379.68623 0 677339 -379.68623 -379.68623 -2.6783117e-09 -3.1468703e-09 -3.0599181e-09 -1.8281467e-09 -379.68623 0 Loop time of 6.8459 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686018579 -379.686233773 -379.686233773 Force two-norm initial, final = 0.685139 4.67463e-12 Force max component initial, final = 0.508465 2.77665e-12 Final line search alpha, max atom move = 1 2.77665e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5237 | 5.5237 | 5.5237 | 0.0 | 80.69 Neigh | 0.39564 | 0.39564 | 0.39564 | 0.0 | 5.78 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 2.41 Output | 0.01657 | 0.01657 | 0.01657 | 0.0 | 0.24 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.02 Other | | 0.743 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 98 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 : 677339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677339 -379.65453 -379.65453 53.428016 -530.66511 527.1325 163.81666 -379.65453 0 677400 -379.65494 -379.65494 25.527578 9.5996162 10.609103 56.374015 -379.65494 0 677500 -379.65496 -379.65496 2.3770044 2.0694297 1.9946789 3.0669047 -379.65496 0 677600 -379.65496 -379.65496 -0.87985503 1.2977469 -0.77540187 -3.1619101 -379.65496 0 677700 -379.65496 -379.65496 0.23951958 -0.069946673 0.059399047 0.72910638 -379.65496 0 677800 -379.65496 -379.65496 -0.0052810604 -0.038451459 0.011613251 0.010995027 -379.65496 0 677900 -379.65496 -379.65496 -4.7190368e-06 1.9481663e-05 3.2446714e-05 -6.6085487e-05 -379.65496 0 677984 -379.65496 -379.65496 -5.958343e-06 -4.6043748e-06 -5.7023157e-06 -7.5683385e-06 -379.65496 0 Loop time of 5.70975 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.65452541 -379.654959643 -379.654959643 Force two-norm initial, final = 0.681296 9.61426e-09 Force max component initial, final = 0.46808 6.67565e-09 Final line search alpha, max atom move = 1 6.67565e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4972 | 4.4972 | 4.4972 | 0.0 | 78.76 Neigh | 0.35427 | 0.35427 | 0.35427 | 0.0 | 6.20 Comm | 0.28398 | 0.28398 | 0.28398 | 0.0 | 4.97 Output | 0.016486 | 0.016486 | 0.016486 | 0.0 | 0.29 Modify | 0.033879 | 0.033879 | 0.033879 | 0.0 | 0.59 Other | | 0.5239 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677984 -379.6038 -379.6038 138.43165 -674.65608 515.01839 574.93263 -379.6038 0 678000 -379.60478 -379.60478 99.812596 27.727162 140.1022 131.60843 -379.60478 0 678100 -379.60519 -379.60519 0.63332817 5.4280315 2.1740356 -5.7020826 -379.60519 0 678200 -379.60519 -379.60519 -0.17772278 -0.50458683 -0.20635325 0.17777173 -379.60519 0 678300 -379.60519 -379.60519 0.0012672063 -0.052857245 -0.00054576815 0.057204632 -379.60519 0 678400 -379.60519 -379.60519 3.3137851e-05 0.00011732917 -0.00011226858 9.4352965e-05 -379.60519 0 678500 -379.60519 -379.60519 1.1821877e-05 5.3920725e-05 -3.2796919e-05 1.4341826e-05 -379.60519 0 678600 -379.60519 -379.60519 -2.4392425e-09 -9.6145401e-09 -6.832245e-09 9.1290576e-09 -379.60519 0 678691 -379.60519 -379.60519 1.0891075e-08 4.6801929e-09 2.4742088e-08 3.2509455e-09 -379.60519 0 Loop time of 6.07855 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.603802369 -379.60518892 -379.60518892 Force two-norm initial, final = 0.915399 2.45573e-11 Force max component initial, final = 0.595114 2.18229e-11 Final line search alpha, max atom move = 1 2.18229e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8362 | 4.8362 | 4.8362 | 0.0 | 79.56 Neigh | 0.20297 | 0.20297 | 0.20297 | 0.0 | 3.34 Comm | 0.33415 | 0.33415 | 0.33415 | 0.0 | 5.50 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.02 Other | | 0.7035 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 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 : 678691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678691 -379.54436 -379.54436 15.976928 -702.00998 418.10343 331.83734 -379.54436 0 678700 -379.54508 -379.54508 2.3934903 -41.674815 14.462657 34.392628 -379.54508 0 678800 -379.54528 -379.54528 -0.61245455 -0.46870525 -1.5131295 0.14447111 -379.54528 0 678900 -379.54528 -379.54528 -1.1186185 -1.1220416 2.0301549 -4.2639688 -379.54528 0 679000 -379.54528 -379.54528 0.47653994 0.46616661 1.4642786 -0.50082537 -379.54528 0 679100 -379.54528 -379.54528 0.1922786 0.31640804 0.22387897 0.036548789 -379.54528 0 679200 -379.54528 -379.54528 0.026724804 0.092461726 0.12329889 -0.1355862 -379.54528 0 679300 -379.54528 -379.54528 0.025859517 -0.026541958 0.012462713 0.091657796 -379.54528 0 679400 -379.54528 -379.54528 0.020558802 0.35195313 -0.19052088 -0.099755844 -379.54528 0 679500 -379.54528 -379.54528 2.1359766e-05 0.00011692813 9.0150837e-05 -0.00014299967 -379.54528 0 679598 -379.54528 -379.54528 -1.6751689e-08 -5.9368224e-08 -3.0012068e-08 3.9125225e-08 -379.54528 0 Loop time of 7.76517 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.544363797 -379.54528359 -379.54528359 Force two-norm initial, final = 0.792213 8.91872e-11 Force max component initial, final = 0.619351 5.23971e-11 Final line search alpha, max atom move = 1 5.23971e-11 Iterations, force evaluations = 907 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.065 | 7.065 | 7.065 | 0.0 | 90.98 Neigh | 0.21296 | 0.21296 | 0.21296 | 0.0 | 2.74 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 1.29 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Modify | 0.01818 | 0.01818 | 0.01818 | 0.0 | 0.23 Other | | 0.3682 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 679598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679598 -379.48346 -379.48346 89.954926 -621.10771 361.27854 529.69395 -379.48346 0 679600 -379.48366 -379.48366 216.21118 318.69997 108.91559 221.01797 -379.48366 0 679700 -379.48454 -379.48454 -7.3059403 16.402406 -22.050599 -16.269628 -379.48454 0 679800 -379.48455 -379.48455 -0.072846599 1.6325897 -1.33742 -0.51370942 -379.48455 0 679900 -379.48455 -379.48455 -0.68481002 -0.62909587 -1.0185643 -0.40676988 -379.48455 0 680000 -379.48455 -379.48455 0.039893551 0.063851367 0.21452255 -0.15869327 -379.48455 0 680100 -379.48455 -379.48455 -5.8762784e-05 -0.002346067 0.0015885252 0.00058125349 -379.48455 0 680200 -379.48455 -379.48455 5.2611466e-05 5.8255979e-05 2.1071419e-05 7.8507e-05 -379.48455 0 680223 -379.48455 -379.48455 5.9630618e-08 -4.0931678e-06 1.2966713e-05 -8.6946534e-06 -379.48455 0 Loop time of 5.55395 on 1 procs for 625 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 = -379.483460423 -379.48454555 -379.48454555 Force two-norm initial, final = 0.803006 1.49202e-08 Force max component initial, final = 0.547983 1.14388e-08 Final line search alpha, max atom move = 1 1.14388e-08 Iterations, force evaluations = 625 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2926 | 4.2926 | 4.2926 | 0.0 | 77.29 Neigh | 0.38612 | 0.38612 | 0.38612 | 0.0 | 6.95 Comm | 0.25821 | 0.25821 | 0.25821 | 0.0 | 4.65 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.02 Other | | 0.6154 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 680223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680223 -379.42879 -379.42879 79.800896 -457.14715 259.6728 436.87704 -379.42879 0 680300 -379.42957 -379.42957 1.4809599 -2.1569731 -1.3588097 7.9586626 -379.42957 0 680400 -379.42959 -379.42959 -0.88372381 -3.244717 -2.5685945 3.16214 -379.42959 0 680500 -379.42959 -379.42959 0.025428148 0.042836982 0.12655191 -0.093104445 -379.42959 0 680600 -379.42959 -379.42959 0.017527372 -0.018610451 0.022614689 0.048577878 -379.42959 0 680700 -379.42959 -379.42959 7.0301073e-06 -2.0827664e-06 -3.7533922e-06 2.6926481e-05 -379.42959 0 680800 -379.42959 -379.42959 3.5101007e-07 1.3547055e-07 -4.2060143e-07 1.3381611e-06 -379.42959 0 680900 -379.42959 -379.42959 1.1153544e-08 2.608282e-08 1.5378383e-08 -8.0005696e-09 -379.42959 0 680928 -379.42959 -379.42959 3.8348398e-08 6.3009779e-08 2.1483496e-08 3.0551918e-08 -379.42959 0 Loop time of 6.05593 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.428791941 -379.42958933 -379.42958933 Force two-norm initial, final = 0.619379 6.50787e-11 Force max component initial, final = 0.403356 5.56112e-11 Final line search alpha, max atom move = 1 5.56112e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0844 | 5.0844 | 5.0844 | 0.0 | 83.96 Neigh | 0.26235 | 0.26235 | 0.26235 | 0.0 | 4.33 Comm | 0.2237 | 0.2237 | 0.2237 | 0.0 | 3.69 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.29 Other | | 0.4674 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 680928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680928 -379.38626 -379.38626 -15.054213 -355.15876 165.67668 144.31944 -379.38626 0 681000 -379.38663 -379.38663 2.611572 -0.73182014 8.4412231 0.12531298 -379.38663 0 681100 -379.38664 -379.38664 1.2651476 -1.6560069 11.532655 -6.081205 -379.38664 0 681200 -379.38664 -379.38664 0.52652582 -0.010344148 0.89292948 0.69699213 -379.38664 0 681300 -379.38664 -379.38664 -0.038692659 0.8068257 -0.28488181 -0.63802186 -379.38664 0 681400 -379.38664 -379.38664 -0.006172082 -0.023150833 0.019572151 -0.014937564 -379.38664 0 681443 -379.38664 -379.38664 0.011371164 0.020635726 0.016571425 -0.0030936606 -379.38664 0 Loop time of 4.5332 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 = -379.386263952 -379.386641056 -379.386641056 Force two-norm initial, final = 0.383515 2.37753e-05 Force max component initial, final = 0.313389 1.82115e-05 Final line search alpha, max atom move = 1 1.82115e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.749 | 3.749 | 3.749 | 0.0 | 82.70 Neigh | 0.31036 | 0.31036 | 0.31036 | 0.0 | 6.85 Comm | 0.21429 | 0.21429 | 0.21429 | 0.0 | 4.73 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.03 Other | | 0.258 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 681443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681443 -379.35815 -379.35815 52.887171 -234.46666 142.59339 250.53478 -379.35815 0 681500 -379.35838 -379.35838 1.6280683 -1.4820981 0.52944216 5.8368609 -379.35838 0 681600 -379.35838 -379.35838 -0.21511157 -0.20383081 -0.17288271 -0.2686212 -379.35838 0 681700 -379.35838 -379.35838 0.001988175 -0.13859611 0.17932373 -0.034763092 -379.35838 0 681800 -379.35838 -379.35838 8.3681327e-05 0.0018248469 -0.003840442 0.0022666391 -379.35838 0 681900 -379.35838 -379.35838 9.2555115e-07 1.0568779e-06 1.0791884e-06 6.4058715e-07 -379.35838 0 681973 -379.35838 -379.35838 3.1967526e-09 2.8063401e-09 6.3404623e-09 4.4345543e-10 -379.35838 0 Loop time of 4.68998 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.358148423 -379.358384543 -379.358384543 Force two-norm initial, final = 0.336327 1.47394e-11 Force max component initial, final = 0.221068 5.59461e-12 Final line search alpha, max atom move = 1 5.59461e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9539 | 3.9539 | 3.9539 | 0.0 | 84.31 Neigh | 0.22883 | 0.22883 | 0.22883 | 0.0 | 4.88 Comm | 0.17939 | 0.17939 | 0.17939 | 0.0 | 3.83 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.033867 | 0.033867 | 0.033867 | 0.0 | 0.72 Other | | 0.2938 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 681973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681973 -379.34733 -379.34733 -98.352777 -185.75675 43.650017 -152.95159 -379.34733 0 682000 -379.34737 -379.34737 -3.2124991 -8.1001809 0.97111993 -2.5084364 -379.34737 0 682100 -379.34738 -379.34738 -0.90574663 0.95491842 -2.7725871 -0.8995712 -379.34738 0 682200 -379.34738 -379.34738 -0.68957233 -1.4177293 -0.27639155 -0.37459616 -379.34738 0 682300 -379.34738 -379.34738 -0.41986746 -0.73880351 -0.32973065 -0.19106821 -379.34738 0 682400 -379.34738 -379.34738 -1.0484034 -1.8750223 -1.5211417 0.25095377 -379.34738 0 682500 -379.34738 -379.34738 -0.14675492 -0.18625773 -0.29353335 0.03952632 -379.34738 0 682600 -379.34738 -379.34738 -0.08429312 0.03851398 -0.23634042 -0.055052917 -379.34738 0 682700 -379.34738 -379.34738 -0.030272808 -0.027763325 -0.033057299 -0.0299978 -379.34738 0 682800 -379.34738 -379.34738 2.8051403e-07 1.7195804e-06 -9.582005e-07 8.0162159e-08 -379.34738 0 682900 -379.34738 -379.34738 1.4658303e-07 8.3736268e-08 2.3930632e-07 1.1670651e-07 -379.34738 0 682987 -379.34738 -379.34738 4.0640802e-09 7.0668472e-09 5.097768e-09 2.7625338e-11 -379.34738 0 Loop time of 8.5395 on 1 procs for 1014 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 = -379.347331576 -379.347377809 -379.347377809 Force two-norm initial, final = 0.217347 8.41716e-12 Force max component initial, final = 0.163916 6.23598e-12 Final line search alpha, max atom move = 1 6.23598e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2797 | 7.2797 | 7.2797 | 0.0 | 85.25 Neigh | 0.1403 | 0.1403 | 0.1403 | 0.0 | 1.64 Comm | 0.25922 | 0.25922 | 0.25922 | 0.0 | 3.04 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.20 Modify | 0.034912 | 0.034912 | 0.034912 | 0.0 | 0.41 Other | | 0.8087 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682987 -379.35486 -379.35486 -62.242675 -25.577655 -33.658501 -127.49187 -379.35486 0 683000 -379.35488 -379.35488 13.801409 -0.13193305 3.8750808 37.661079 -379.35488 0 683100 -379.35489 -379.35489 -0.61478557 0.33479355 -2.1966036 0.01745335 -379.35489 0 683200 -379.35489 -379.35489 0.11160912 -0.038648993 -0.3607171 0.73419347 -379.35489 0 683300 -379.35489 -379.35489 -0.0041188559 0.005884781 -0.034636878 0.016395529 -379.35489 0 683400 -379.35489 -379.35489 -2.3899312e-05 -0.0014046065 -0.00059179994 0.0019247085 -379.35489 0 683500 -379.35489 -379.35489 -9.5020632e-08 -1.7950947e-07 8.3982631e-09 -1.1395069e-07 -379.35489 0 683590 -379.35489 -379.35489 3.936566e-08 2.091818e-08 4.6085646e-08 5.1093155e-08 -379.35489 0 Loop time of 5.23054 on 1 procs for 603 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354858949 -379.354893016 -379.354893016 Force two-norm initial, final = 0.120941 6.36223e-11 Force max component initial, final = 0.112494 4.50821e-11 Final line search alpha, max atom move = 1 4.50821e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2654 | 4.2654 | 4.2654 | 0.0 | 81.55 Neigh | 0.2874 | 0.2874 | 0.2874 | 0.0 | 5.49 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 2.94 Output | 0.016629 | 0.016629 | 0.016629 | 0.0 | 0.32 Modify | 0.017594 | 0.017594 | 0.017594 | 0.0 | 0.34 Other | | 0.49 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 56 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 : 683590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683590 -379.37948 -379.37948 -46.080978 207.16026 -120.71345 -224.68974 -379.37948 0 683600 -379.37962 -379.37962 78.205257 129.42735 86.179384 19.009034 -379.37962 0 683700 -379.37966 -379.37966 4.940921 2.4064926 2.5903949 9.8258756 -379.37966 0 683800 -379.37966 -379.37966 -0.21013866 -0.41962101 -0.529686 0.31889104 -379.37966 0 683900 -379.37966 -379.37966 -0.025549099 -0.039623745 0.0016994664 -0.038723018 -379.37966 0 684000 -379.37966 -379.37966 -0.00080734092 -0.00044086989 -0.00051989301 -0.0014612599 -379.37966 0 684099 -379.37966 -379.37966 -8.2249588e-10 -9.4351762e-08 5.8502689e-08 3.3381585e-08 -379.37966 0 Loop time of 4.3546 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.379482007 -379.379658934 -379.379658934 Force two-norm initial, final = 0.296792 1.07207e-10 Force max component initial, final = 0.198247 8.32369e-11 Final line search alpha, max atom move = 1 8.32369e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.927 | 3.927 | 3.927 | 0.0 | 90.18 Neigh | 0.13844 | 0.13844 | 0.13844 | 0.0 | 3.18 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 2.62 Output | 0.016401 | 0.016401 | 0.016401 | 0.0 | 0.38 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.02 Other | | 0.1574 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 684099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684099 -379.4188 -379.4188 -71.796345 347.88386 -205.02454 -358.24836 -379.4188 0 684100 -379.41887 -379.41887 85.026978 57.480811 30.342497 167.25763 -379.41887 0 684200 -379.41926 -379.41926 5.003684 1.4797817 3.3588273 10.172443 -379.41926 0 684300 -379.41926 -379.41926 1.7227599 2.5334158 3.3881926 -0.75332885 -379.41926 0 684400 -379.41926 -379.41926 0.41792391 0.81046008 1.1224209 -0.67910922 -379.41926 0 684500 -379.41926 -379.41926 0.086822905 -0.0093759625 0.0021382721 0.26770641 -379.41926 0 684600 -379.41926 -379.41926 0.055268211 0.076039135 0.10040085 -0.010635347 -379.41926 0 684675 -379.41926 -379.41926 0.026803504 0.036128018 0.040188548 0.0040939466 -379.41926 0 Loop time of 5.20683 on 1 procs for 576 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 = -379.418801958 -379.419264507 -379.419264507 Force two-norm initial, final = 0.487186 5.26248e-05 Force max component initial, final = 0.316076 3.5459e-05 Final line search alpha, max atom move = 1 3.5459e-05 Iterations, force evaluations = 576 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9632 | 3.9632 | 3.9632 | 0.0 | 76.11 Neigh | 0.23942 | 0.23942 | 0.23942 | 0.0 | 4.60 Comm | 0.3466 | 0.3466 | 0.3466 | 0.0 | 6.66 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.41 Other | | 0.6359 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 684675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684675 -379.47065 -379.47065 -141.6478 336.82651 -284.80365 -476.96626 -379.47065 0 684700 -379.47138 -379.47138 -0.15220377 26.131153 -1.9439298 -24.643834 -379.47138 0 684800 -379.47146 -379.47146 -1.3300449 -5.1480949 1.3168879 -0.15892767 -379.47146 0 684900 -379.47146 -379.47146 2.7005568 1.6076547 4.576715 1.9173008 -379.47146 0 685000 -379.47146 -379.47146 2.846746 3.0185304 1.7749903 3.7467173 -379.47146 0 685100 -379.47146 -379.47146 0.10512146 -0.0070453057 0.35408769 -0.031677996 -379.47146 0 685200 -379.47146 -379.47146 0.12156997 0.10207325 0.11298658 0.14965008 -379.47146 0 685300 -379.47146 -379.47146 -0.11368299 -0.17108694 -0.035464659 -0.13449737 -379.47146 0 685400 -379.47146 -379.47146 -0.00076521588 0.0012087587 0.00092717416 -0.0044315805 -379.47146 0 685500 -379.47146 -379.47146 -8.9537573e-05 -8.7462791e-05 -0.00030122782 0.00012007789 -379.47146 0 685600 -379.47146 -379.47146 -5.3764049e-08 -2.8950063e-07 -3.1913119e-08 1.6012161e-07 -379.47146 0 685700 -379.47146 -379.47146 -1.2344852e-09 3.238431e-08 -6.9312926e-09 -2.9156473e-08 -379.47146 0 685705 -379.47146 -379.47146 -4.1895956e-09 1.2925428e-09 -4.5938981e-09 -9.2674314e-09 -379.47146 0 Loop time of 8.68448 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 = -379.470645225 -379.471463115 -379.471463115 Force two-norm initial, final = 0.589519 9.94783e-12 Force max component initial, final = 0.420793 8.17641e-12 Final line search alpha, max atom move = 1 8.17641e-12 Iterations, force evaluations = 1030 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5878 | 7.5878 | 7.5878 | 0.0 | 87.37 Neigh | 0.1926 | 0.1926 | 0.1926 | 0.0 | 2.22 Comm | 0.2275 | 0.2275 | 0.2275 | 0.0 | 2.62 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.01 Modify | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.21 Other | | 0.6577 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 685705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685705 -379.52996 -379.52996 -82.47677 600.54904 -331.81409 -516.16526 -379.52996 0 685800 -379.53098 -379.53098 -14.101813 -19.280069 -25.732143 2.7067733 -379.53098 0 685900 -379.53099 -379.53099 0.034857539 -1.5031199 0.66395066 0.94374185 -379.53099 0 686000 -379.53099 -379.53099 -0.048128084 -0.036711413 -0.046512811 -0.061160029 -379.53099 0 686057 -379.53099 -379.53099 0.0013861709 0.028294275 -0.013248071 -0.010887692 -379.53099 0 Loop time of 3.31727 on 1 procs for 352 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.529956091 -379.530991955 -379.530991955 Force two-norm initial, final = 0.772246 2.935e-05 Force max component initial, final = 0.529761 2.49499e-05 Final line search alpha, max atom move = 1 2.49499e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6321 | 2.6321 | 2.6321 | 0.0 | 79.35 Neigh | 0.37444 | 0.37444 | 0.37444 | 0.0 | 11.29 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 3.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.1995 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 686057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686057 -379.59153 -379.59153 -134.06776 597.43147 -417.12281 -582.51195 -379.59153 0 686100 -379.59267 -379.59267 46.528011 41.023919 -1.7703703 100.33049 -379.59267 0 686200 -379.59275 -379.59275 -8.0731524 5.3542454 -3.2320721 -26.34163 -379.59275 0 686300 -379.59276 -379.59276 -2.5200575 -3.8401175 -1.9449383 -1.7751167 -379.59276 0 686400 -379.59276 -379.59276 -1.4949541 -1.3188076 -1.8160163 -1.3500384 -379.59276 0 686500 -379.59276 -379.59276 0.015716573 -0.12821301 -0.046188938 0.22155167 -379.59276 0 686600 -379.59276 -379.59276 0.0016997059 -0.00027261484 0.0040458852 0.0013258474 -379.59276 0 686700 -379.59276 -379.59276 5.5766402e-05 0.00011559346 6.623852e-05 -1.453277e-05 -379.59276 0 686800 -379.59276 -379.59276 3.3954013e-08 -2.137197e-07 2.5410243e-08 2.9017149e-07 -379.59276 0 686820 -379.59276 -379.59276 -4.2766541e-07 -7.0513681e-07 -3.6436309e-07 -2.1349633e-07 -379.59276 0 Loop time of 6.88393 on 1 procs for 763 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 = -379.59152816 -379.59276059 -379.59276059 Force two-norm initial, final = 0.837982 2.67302e-09 Force max component initial, final = 0.526974 6.2171e-10 Final line search alpha, max atom move = 1 6.2171e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4263 | 5.4263 | 5.4263 | 0.0 | 78.83 Neigh | 0.51984 | 0.51984 | 0.51984 | 0.0 | 7.55 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 4.01 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.02 Other | | 0.6597 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 686820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686820 -379.64687 -379.64687 -145.20538 593.1408 -496.36746 -532.38949 -379.64687 0 686900 -379.64791 -379.64791 -4.787335 -0.03630027 17.938649 -32.264354 -379.64791 0 687000 -379.64795 -379.64795 -0.60921395 0.033449927 -1.1340775 -0.72701427 -379.64795 0 687100 -379.64796 -379.64796 1.5056315 1.9043232 2.1686414 0.44392995 -379.64796 0 687200 -379.64796 -379.64796 -0.067946876 0.15394927 -0.28717794 -0.070611957 -379.64796 0 687300 -379.64796 -379.64796 -0.0027468141 -0.0017729654 -0.0064122357 -5.5241332e-05 -379.64796 0 687342 -379.64796 -379.64796 -0.0010363828 -0.0034056642 -0.00067971187 0.00097622767 -379.64796 0 Loop time of 4.73278 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.646869649 -379.647955108 -379.647955108 Force two-norm initial, final = 0.840715 7.89364e-06 Force max component initial, final = 0.523134 3.00233e-06 Final line search alpha, max atom move = 1 3.00233e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5705 | 3.5705 | 3.5705 | 0.0 | 75.44 Neigh | 0.43697 | 0.43697 | 0.43697 | 0.0 | 9.23 Comm | 0.24987 | 0.24987 | 0.24987 | 0.0 | 5.28 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.45 Other | | 0.4538 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 687342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687342 -379.68636 -379.68636 -91.394826 599.01384 -523.27085 -349.92746 -379.68636 0 687400 -379.68694 -379.68694 -13.321846 -22.58624 -44.45204 27.072743 -379.68694 0 687500 -379.68697 -379.68697 -9.4284494 -13.990473 -17.740018 3.4451433 -379.68697 0 687600 -379.68697 -379.68697 0.19680263 -0.32033614 1.0325194 -0.12177533 -379.68697 0 687700 -379.68697 -379.68697 0.45304851 0.42225569 0.51981583 0.41707401 -379.68697 0 687800 -379.68697 -379.68697 0.052334229 0.014343453 0.21881873 -0.076159498 -379.68697 0 687900 -379.68697 -379.68697 0.00044860103 0.00048451082 0.0002862695 0.00057502276 -379.68697 0 688000 -379.68697 -379.68697 3.5570207e-05 3.1785952e-05 3.0105847e-06 7.1914085e-05 -379.68697 0 688046 -379.68697 -379.68697 4.3547195e-08 -2.1053523e-06 3.8840579e-07 1.8475881e-06 -379.68697 0 Loop time of 6.55647 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686360006 -379.686973406 -379.686973406 Force two-norm initial, final = 0.773394 2.69939e-09 Force max component initial, final = 0.528254 1.85587e-09 Final line search alpha, max atom move = 1 1.85587e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0918 | 5.0918 | 5.0918 | 0.0 | 77.66 Neigh | 0.67213 | 0.67213 | 0.67213 | 0.0 | 10.25 Comm | 0.25186 | 0.25186 | 0.25186 | 0.0 | 3.84 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.017861 | 0.017861 | 0.017861 | 0.0 | 0.27 Other | | 0.5225 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 156 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 : 688046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688046 -379.70273 -379.70273 -28.023151 576.18363 -521.29825 -138.95483 -379.70273 0 688100 -379.70297 -379.70297 -8.661883 -19.424222 -17.481791 10.920364 -379.70297 0 688200 -379.70297 -379.70297 0.015881659 -0.11405648 0.28389658 -0.12219512 -379.70297 0 688300 -379.70297 -379.70297 -0.16612104 -0.77081578 -0.22156759 0.49402023 -379.70297 0 688400 -379.70297 -379.70297 6.2572455e-05 -0.00038502299 0.00024206775 0.00033067261 -379.70297 0 688500 -379.70297 -379.70297 3.9818474e-07 8.7689975e-06 -6.3645804e-06 -1.2098629e-06 -379.70297 0 688561 -379.70297 -379.70297 -1.6025915e-08 5.4263279e-08 -5.5918213e-08 -4.642281e-08 -379.70297 0 Loop time of 4.44612 on 1 procs for 515 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 = -379.702726634 -379.702974086 -379.702974086 Force two-norm initial, final = 0.697659 1.27948e-10 Force max component initial, final = 0.508084 4.93229e-11 Final line search alpha, max atom move = 1 4.93229e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9637 | 3.9637 | 3.9637 | 0.0 | 89.15 Neigh | 0.20218 | 0.20218 | 0.20218 | 0.0 | 4.55 Comm | 0.046336 | 0.046336 | 0.046336 | 0.0 | 1.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.03 Other | | 0.2325 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 688561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688561 -379.68819 -379.68819 49.271162 519.03042 -510.46512 139.24819 -379.68819 0 688600 -379.6884 -379.6884 -3.0870074 -11.919057 -11.420245 14.07828 -379.6884 0 688700 -379.68842 -379.68842 -1.7914682 -0.54146061 -2.1620048 -2.6709393 -379.68842 0 688800 -379.68842 -379.68842 0.034134526 0.22587414 0.13363242 -0.25710298 -379.68842 0 688900 -379.68842 -379.68842 0.037142015 0.040466538 0.063901035 0.0070584732 -379.68842 0 689000 -379.68842 -379.68842 -0.0038720267 0.001760059 0.00075247876 -0.014128618 -379.68842 0 689100 -379.68842 -379.68842 -6.1232856e-05 -5.0825833e-05 -1.1761436e-05 -0.0001211113 -379.68842 0 689154 -379.68842 -379.68842 -1.720124e-06 -1.7794073e-06 -1.413803e-06 -1.9671617e-06 -379.68842 0 Loop time of 5.20445 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 = -379.688193192 -379.688416957 -379.688416957 Force two-norm initial, final = 0.655357 3.18619e-09 Force max component initial, final = 0.457676 1.73461e-09 Final line search alpha, max atom move = 1 1.73461e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3715 | 4.3715 | 4.3715 | 0.0 | 84.00 Neigh | 0.21406 | 0.21406 | 0.21406 | 0.0 | 4.11 Comm | 0.1982 | 0.1982 | 0.1982 | 0.0 | 3.81 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.017581 | 0.017581 | 0.017581 | 0.0 | 0.34 Other | | 0.4028 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 689154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689154 -379.63642 -379.63642 92.962353 291.78892 -510.03869 497.13683 -379.63642 0 689200 -379.63728 -379.63728 16.675821 22.197237 21.1114 6.7188267 -379.63728 0 689300 -379.63733 -379.63733 1.8887348 3.3177725 -0.025242283 2.3736743 -379.63733 0 689400 -379.63733 -379.63733 -2.2263408 -4.0541676 -2.949856 0.32500127 -379.63733 0 689500 -379.63734 -379.63734 -0.075934703 -0.2566392 -0.51533739 0.54417248 -379.63734 0 689600 -379.63734 -379.63734 0.041277436 -0.0014753486 0.013769693 0.11153796 -379.63734 0 689700 -379.63734 -379.63734 0.00086276169 0.0026067615 -0.0029505473 0.0029320708 -379.63734 0 689800 -379.63734 -379.63734 -0.00016150907 2.2998692e-05 -0.00040888171 -9.8644178e-05 -379.63734 0 689837 -379.63734 -379.63734 -8.7314869e-06 -7.8135859e-05 0.00021172298 -0.00015978158 -379.63734 0 Loop time of 6.28999 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 = -379.636416089 -379.637335236 -379.637335236 Force two-norm initial, final = 0.692778 2.44811e-07 Force max component initial, final = 0.449764 1.86765e-07 Final line search alpha, max atom move = 1 1.86765e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0811 | 5.0811 | 5.0811 | 0.0 | 80.78 Neigh | 0.58963 | 0.58963 | 0.58963 | 0.0 | 9.37 Comm | 0.1635 | 0.1635 | 0.1635 | 0.0 | 2.60 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.02 Other | | 0.454 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 136 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 : 689837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689837 -379.54736 -379.54736 209.48832 220.55542 -437.58659 845.49612 -379.54736 0 689900 -379.54963 -379.54963 33.082143 41.71602 35.042755 22.487654 -379.54963 0 690000 -379.54972 -379.54972 -33.687739 -54.519724 -10.499538 -36.043956 -379.54972 0 690100 -379.54973 -379.54973 2.0023082 4.3127372 1.0256743 0.66851318 -379.54973 0 690200 -379.54973 -379.54973 0.4712075 -0.15477013 -0.054303343 1.622696 -379.54973 0 690300 -379.54973 -379.54973 0.0070970209 0.0012106746 0.016370494 0.0037098944 -379.54973 0 690400 -379.54973 -379.54973 0.00016352746 0.00016262578 0.00013216089 0.00019579569 -379.54973 0 690500 -379.54973 -379.54973 5.2648216e-06 8.820525e-06 -2.0299239e-07 7.1769321e-06 -379.54973 0 690600 -379.54973 -379.54973 1.8572597e-09 -3.2359903e-08 2.7653292e-08 1.027839e-08 -379.54973 0 690700 -379.54973 -379.54973 1.3935456e-09 -5.2885833e-10 2.9340879e-09 1.7754073e-09 -379.54973 0 690711 -379.54973 -379.54973 -4.0985439e-10 1.5444001e-09 -3.1406121e-09 3.6664889e-10 -379.54973 0 Loop time of 7.78701 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547355223 -379.549730891 -379.549730891 Force two-norm initial, final = 0.894058 5.16462e-12 Force max component initial, final = 0.745631 2.7707e-12 Final line search alpha, max atom move = 1 2.7707e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5163 | 6.5163 | 6.5163 | 0.0 | 83.68 Neigh | 0.57676 | 0.57676 | 0.57676 | 0.0 | 7.41 Comm | 0.30303 | 0.30303 | 0.30303 | 0.0 | 3.89 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.02 Other | | 0.3886 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 126 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 : 690711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690711 -379.42471 -379.42471 227.47332 -26.846749 -392.9718 1102.2385 -379.42471 0 690800 -379.42876 -379.42876 -25.479686 -62.840757 -59.242825 45.644525 -379.42876 0 690900 -379.42881 -379.42881 0.6594626 1.575553 -0.050201436 0.45303623 -379.42881 0 691000 -379.42881 -379.42881 0.36698908 0.52699358 -0.85533181 1.4293055 -379.42881 0 691100 -379.42881 -379.42881 0.6110842 1.02714 0.38919919 0.41691342 -379.42881 0 691200 -379.42881 -379.42881 0.017090899 0.0040482949 0.032920679 0.014303723 -379.42881 0 691300 -379.42881 -379.42881 0.00043216768 0.00069333775 0.00037193158 0.0002312337 -379.42881 0 691400 -379.42881 -379.42881 1.005609e-05 1.6791332e-05 1.5580598e-05 -2.2036603e-06 -379.42881 0 691500 -379.42881 -379.42881 -1.1006062e-07 -1.1223455e-07 -8.2938663e-08 -1.3500866e-07 -379.42881 0 691517 -379.42881 -379.42881 -1.3097891e-07 -3.7292265e-08 -2.3978289e-07 -1.1586157e-07 -379.42881 0 Loop time of 7.19387 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.424710832 -379.428806685 -379.428806685 Force two-norm initial, final = 1.08176 2.38756e-10 Force max component initial, final = 0.972204 2.11564e-10 Final line search alpha, max atom move = 1 2.11564e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.113 | 5.113 | 5.113 | 0.0 | 71.07 Neigh | 0.61712 | 0.61712 | 0.61712 | 0.0 | 8.58 Comm | 0.41644 | 0.41644 | 0.41644 | 0.0 | 5.79 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.02 Other | | 1.045 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 120 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 : 691517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691517 -379.2758 -379.2758 329.04953 -151.83853 -238.20723 1377.1943 -379.2758 0 691600 -379.28183 -379.28183 -11.729651 -7.8899555 -3.3982413 -23.900755 -379.28183 0 691700 -379.28191 -379.28191 -9.8968198 -7.6619883 -28.835373 6.8069018 -379.28191 0 691800 -379.28191 -379.28191 0.16922908 0.34447455 -0.39671796 0.55993065 -379.28191 0 691900 -379.28191 -379.28191 0.0082072747 0.0084354923 0.0088416019 0.0073447301 -379.28191 0 692000 -379.28191 -379.28191 -1.9776698e-05 -9.4154774e-05 0.00013958655 -0.00010476187 -379.28191 0 692100 -379.28191 -379.28191 -2.1845671e-07 -1.0824461e-06 8.2173428e-07 -3.9465828e-07 -379.28191 0 692200 -379.28191 -379.28191 -2.410036e-08 2.6943985e-08 -9.0596003e-09 -9.0185464e-08 -379.28191 0 692223 -379.28191 -379.28191 3.2591166e-10 -3.2253324e-09 4.8150874e-10 3.7215587e-09 -379.28191 0 Loop time of 6.29725 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.275804887 -379.281913908 -379.281913908 Force two-norm initial, final = 1.30266 9.64405e-12 Force max component initial, final = 1.21494 3.28246e-12 Final line search alpha, max atom move = 1 3.28246e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5348 | 5.5348 | 5.5348 | 0.0 | 87.89 Neigh | 0.43049 | 0.43049 | 0.43049 | 0.0 | 6.84 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 2.00 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.02 Other | | 0.2042 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 692223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692223 -379.11114 -379.11114 388.86996 -301.21018 -266.31782 1734.1379 -379.11114 0 692300 -379.11909 -379.11909 38.532231 49.506576 35.158709 30.931409 -379.11909 0 692400 -379.11928 -379.11928 -2.5306058 -0.61543185 -4.873758 -2.1026274 -379.11928 0 692500 -379.11929 -379.11929 -8.8648538 -14.33743 -0.25396062 -12.003171 -379.11929 0 692600 -379.11929 -379.11929 -0.086757058 2.8572185 -0.34170442 -2.7757853 -379.11929 0 692700 -379.11929 -379.11929 0.21348056 0.78098227 0.22297259 -0.36351318 -379.11929 0 692800 -379.11929 -379.11929 0.036349201 0.21551049 -0.083769479 -0.022693409 -379.11929 0 692900 -379.11929 -379.11929 0.0020547954 0.07679605 -0.03876776 -0.031863904 -379.11929 0 692926 -379.11929 -379.11929 0.012373233 0.052906062 0.042502306 -0.058288668 -379.11929 0 Loop time of 6.51926 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.111138283 -379.119294798 -379.119294798 Force two-norm initial, final = 1.63335 8.53029e-05 Force max component initial, final = 1.53024 5.14223e-05 Final line search alpha, max atom move = 1 5.14223e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2318 | 5.2318 | 5.2318 | 0.0 | 80.25 Neigh | 0.65095 | 0.65095 | 0.65095 | 0.0 | 9.98 Comm | 0.1777 | 0.1777 | 0.1777 | 0.0 | 2.73 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.27 Other | | 0.4406 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 692926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692926 -378.94228 -378.94228 379.91274 -335.24353 -206.28148 1681.2632 -378.94228 0 693000 -378.95079 -378.95079 -35.10838 39.113949 22.013471 -166.45256 -378.95079 0 693100 -378.95113 -378.95113 -36.066373 -31.318941 -26.806953 -50.073227 -378.95113 0 693200 -378.95116 -378.95116 4.8098028 0.67559044 -0.06490147 13.818719 -378.95116 0 693300 -378.95116 -378.95116 0.023865003 0.089748447 0.03129273 -0.049446168 -378.95116 0 693400 -378.95116 -378.95116 0.067671284 0.037639418 0.11131681 0.054057629 -378.95116 0 693500 -378.95116 -378.95116 0.03825954 0.039474123 0.039281861 0.036022636 -378.95116 0 693600 -378.95116 -378.95116 0.018702485 0.01045649 0.014899579 0.030751388 -378.95116 0 693605 -378.95116 -378.95116 -0.036519949 -0.0332983 -0.021741654 -0.054519892 -378.95116 0 Loop time of 6.34146 on 1 procs for 679 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.942279135 -378.951161849 -378.951161849 Force two-norm initial, final = 1.59337 6.28766e-05 Force max component initial, final = 1.48406 4.81157e-05 Final line search alpha, max atom move = 1 4.81157e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9188 | 4.9188 | 4.9188 | 0.0 | 77.57 Neigh | 0.74986 | 0.74986 | 0.74986 | 0.0 | 11.82 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 2.66 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.02 Other | | 0.502 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 156 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 : 693605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693605 -378.77857 -378.77857 397.51026 -389.00945 -96.944392 1678.4846 -378.77857 0 693700 -378.78657 -378.78657 22.083821 89.665639 -12.071235 -11.34294 -378.78657 0 693800 -378.78663 -378.78663 3.3916762 2.0060865 5.845794 2.3231482 -378.78663 0 693900 -378.78663 -378.78663 0.14130207 0.080810729 0.012243437 0.33085203 -378.78663 0 694000 -378.78663 -378.78663 -0.0013601112 0.013100373 -0.0091998868 -0.0079808194 -378.78663 0 694097 -378.78663 -378.78663 -0.00022113162 -5.0894622e-05 -0.0003852434 -0.00022725684 -378.78663 0 Loop time of 4.55125 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.778573485 -378.786629332 -378.786629332 Force two-norm initial, final = 1.59196 4.42225e-07 Force max component initial, final = 1.4822 3.40291e-07 Final line search alpha, max atom move = 1 3.40291e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4668 | 3.4668 | 3.4668 | 0.0 | 76.17 Neigh | 0.36851 | 0.36851 | 0.36851 | 0.0 | 8.10 Comm | 0.18404 | 0.18404 | 0.18404 | 0.0 | 4.04 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.02 Other | | 0.5306 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 694097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694097 -378.7586 -378.7586 54.341775 -2.65166 -97.471113 263.1481 -378.7586 0 694100 -378.75864 -378.75864 224.47863 139.3296 433.22696 100.87933 -378.75864 0 694200 -378.7588 -378.7588 -2.0025523 -0.91028648 -1.6714166 -3.4259538 -378.7588 0 694300 -378.7588 -378.7588 -2.6409275 -2.9746898 -3.0982113 -1.8498814 -378.7588 0 694400 -378.7588 -378.7588 -1.5198433 -1.3731174 -1.5524399 -1.6339726 -378.7588 0 694500 -378.75881 -378.75881 -0.051317182 -0.36824454 0.37243546 -0.15814247 -378.75881 0 694600 -378.75881 -378.75881 -0.10529731 -0.14952603 -0.16878157 0.0024156692 -378.75881 0 694700 -378.75881 -378.75881 -0.018885819 -0.086147561 0.072256472 -0.042766367 -378.75881 0 694800 -378.75881 -378.75881 -0.011812412 -0.020412539 -0.0034077011 -0.011616996 -378.75881 0 694813 -378.75881 -378.75881 -2.8317076e-05 -2.6461234e-05 9.2906836e-05 -0.00015139683 -378.75881 0 Loop time of 6.15838 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.758598878 -378.758805608 -378.758805608 Force two-norm initial, final = 0.258331 3.4183e-06 Force max component initial, final = 0.232456 7.32436e-07 Final line search alpha, max atom move = 1 7.32436e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6422 | 4.6422 | 4.6422 | 0.0 | 75.38 Neigh | 0.24887 | 0.24887 | 0.24887 | 0.0 | 4.04 Comm | 0.26122 | 0.26122 | 0.26122 | 0.0 | 4.24 Output | 0.016553 | 0.016553 | 0.016553 | 0.0 | 0.27 Modify | 0.038257 | 0.038257 | 0.038257 | 0.0 | 0.62 Other | | 0.9512 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 694813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694813 -378.59355 -378.59355 316.49168 -491.07131 -133.13941 1573.6858 -378.59355 0 694900 -378.60067 -378.60067 -40.727484 -4.4891404 2.1035235 -119.79683 -378.60067 0 695000 -378.60084 -378.60084 -6.2281436 -0.060260534 0.88525004 -19.50942 -378.60084 0 695100 -378.60085 -378.60085 -0.27275515 -6.4007452 1.467122 4.1153578 -378.60085 0 695200 -378.60085 -378.60085 0.0096168038 -0.0039524954 -0.021417598 0.054220505 -378.60085 0 695300 -378.60085 -378.60085 -0.00020515473 0.00089312441 0.00034988574 -0.0018584743 -378.60085 0 695330 -378.60085 -378.60085 0.00069530597 0.00043959804 0.00041317478 0.0012331451 -378.60085 0 Loop time of 6.14137 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 = -378.593550687 -378.600854291 -378.600854291 Force two-norm initial, final = 1.52513 2.59031e-06 Force max component initial, final = 1.39021 1.08921e-06 Final line search alpha, max atom move = 1 1.08921e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8435 | 3.8435 | 3.8435 | 0.0 | 62.58 Neigh | 1.7427 | 1.7427 | 1.7427 | 0.0 | 28.38 Comm | 0.34024 | 0.34024 | 0.34024 | 0.0 | 5.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.02 Other | | 0.2134 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 392 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695330 -378.45221 -378.45221 334.99875 -390.46756 -59.377437 1454.8413 -378.45221 0 695400 -378.45821 -378.45821 -22.263724 -14.445515 -66.657586 14.311928 -378.45821 0 695500 -378.45836 -378.45836 1.4307988 2.9373186 0.80480479 0.55027295 -378.45836 0 695600 -378.45836 -378.45836 1.8435502 2.8170828 1.7369093 0.97665858 -378.45836 0 695700 -378.45836 -378.45836 -0.21662867 0.027867932 -0.0355473 -0.64220665 -378.45836 0 695800 -378.45837 -378.45837 -0.013903993 0.58358313 0.36619582 -0.99149093 -378.45837 0 695900 -378.45837 -378.45837 0.32750755 0.55865566 0.419409 0.0044579879 -378.45837 0 696000 -378.45837 -378.45837 0.55948422 0.99363255 0.36232381 0.32249631 -378.45837 0 696100 -378.45837 -378.45837 0.00091484508 -0.0028861674 -0.0043007238 0.0099314264 -378.45837 0 696200 -378.45837 -378.45837 6.1013813e-05 6.9992782e-05 7.8936776e-05 3.4111881e-05 -378.45837 0 696300 -378.45837 -378.45837 4.7808219e-06 1.5995148e-06 7.674841e-06 5.0681098e-06 -378.45837 0 696382 -378.45837 -378.45837 -1.5254654e-09 3.0721259e-09 -4.2923778e-09 -3.3561445e-09 -378.45837 0 Loop time of 9.15852 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.452213133 -378.458365125 -378.458365125 Force two-norm initial, final = 1.39094 2.68113e-11 Force max component initial, final = 1.28565 5.91044e-12 Final line search alpha, max atom move = 1 5.91044e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6907 | 7.6907 | 7.6907 | 0.0 | 83.97 Neigh | 0.48672 | 0.48672 | 0.48672 | 0.0 | 5.31 Comm | 0.33114 | 0.33114 | 0.33114 | 0.0 | 3.62 Output | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.18 Modify | 0.018663 | 0.018663 | 0.018663 | 0.0 | 0.20 Other | | 0.6146 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 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 : 696382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696382 -378.33229 -378.33229 315.22245 -296.23846 -37.055699 1278.9615 -378.33229 0 696400 -378.33611 -378.33611 7.7814043 -117.98045 -113.11285 254.4375 -378.33611 0 696500 -378.33685 -378.33685 -9.9361891 -4.2719698 1.2977813 -26.834379 -378.33685 0 696600 -378.33688 -378.33688 -11.133962 -8.4008982 -20.25384 -4.7471493 -378.33688 0 696700 -378.33688 -378.33688 -0.74352116 -1.0856452 1.6993228 -2.8442411 -378.33688 0 696800 -378.33688 -378.33688 -0.003343884 -0.021689737 0.058190479 -0.046532394 -378.33688 0 696900 -378.33688 -378.33688 -0.045851809 -0.053677475 -0.046262061 -0.037615892 -378.33688 0 697000 -378.33688 -378.33688 -0.053786371 -0.036778293 -0.0285879 -0.095992919 -378.33688 0 697100 -378.33688 -378.33688 -0.051300566 -0.063511559 -0.036903436 -0.053486702 -378.33688 0 697132 -378.33688 -378.33688 0.00028543555 -0.00568795 0.0056306654 0.00091359127 -378.33688 0 Loop time of 7.15526 on 1 procs for 750 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.332289029 -378.336884484 -378.336884484 Force two-norm initial, final = 1.21222 9.45911e-06 Force max component initial, final = 1.13062 5.03053e-06 Final line search alpha, max atom move = 1 5.03053e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3031 | 5.3031 | 5.3031 | 0.0 | 74.11 Neigh | 0.86365 | 0.86365 | 0.86365 | 0.0 | 12.07 Comm | 0.27012 | 0.27012 | 0.27012 | 0.0 | 3.78 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.02 Other | | 0.7164 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 216 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697132 -378.23451 -378.23451 199.08124 -382.14998 -60.620604 1040.0143 -378.23451 0 697200 -378.2375 -378.2375 103.04888 165.11445 80.053321 63.978859 -378.2375 0 697300 -378.23766 -378.23766 -1.6933781 -1.0512284 -2.4033958 -1.6255102 -378.23766 0 697400 -378.23766 -378.23766 0.98474748 0.91823568 1.1332261 0.90278068 -378.23766 0 697500 -378.23766 -378.23766 -0.014966463 -0.14599583 0.23173025 -0.13063381 -378.23766 0 697600 -378.23766 -378.23766 -0.0011157263 -0.0011411093 -0.0015896853 -0.00061638419 -378.23766 0 697700 -378.23766 -378.23766 -2.6458296e-07 6.3871481e-06 -5.7022695e-06 -1.4786275e-06 -378.23766 0 697800 -378.23766 -378.23766 -3.6668403e-08 -9.7012185e-08 7.7942741e-08 -9.0935765e-08 -378.23766 0 697900 -378.23766 -378.23766 1.0790824e-08 2.4114552e-08 -2.6414407e-09 1.0899361e-08 -378.23766 0 697915 -378.23766 -378.23766 6.1502535e-10 2.2857881e-09 -2.8825522e-09 2.4418401e-09 -378.23766 0 Loop time of 7.07677 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.23450641 -378.237661828 -378.237661828 Force two-norm initial, final = 1.02065 6.09013e-12 Force max component initial, final = 0.919714 2.54958e-12 Final line search alpha, max atom move = 1 2.54958e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.485 | 5.485 | 5.485 | 0.0 | 77.51 Neigh | 0.70138 | 0.70138 | 0.70138 | 0.0 | 9.91 Comm | 0.24629 | 0.24629 | 0.24629 | 0.0 | 3.48 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.02 Other | | 0.6421 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697915 -378.15953 -378.15953 247.81624 -259.09705 3.9080263 998.63776 -378.15953 0 698000 -378.1617 -378.1617 -2.0209103 -2.9865406 -1.6068631 -1.4693273 -378.1617 0 698100 -378.16176 -378.16176 -22.105585 -25.746631 -18.840928 -21.729198 -378.16176 0 698200 -378.16177 -378.16177 -1.2008374 -1.017327 -2.0949561 -0.49022915 -378.16177 0 698300 -378.16177 -378.16177 0.0027282154 0.047016301 -0.019894113 -0.018937541 -378.16177 0 698400 -378.16177 -378.16177 8.1760277e-05 0.00058133974 -0.0014521817 0.0011161228 -378.16177 0 698420 -378.16177 -378.16177 -0.00032387065 0.0021296087 -0.0020556281 -0.0010455926 -378.16177 0 Loop time of 4.5878 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.159529162 -378.161767921 -378.161767921 Force two-norm initial, final = 0.940079 2.80404e-06 Force max component initial, final = 0.883354 1.88444e-06 Final line search alpha, max atom move = 1 1.88444e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5024 | 3.5024 | 3.5024 | 0.0 | 76.34 Neigh | 0.515 | 0.515 | 0.515 | 0.0 | 11.23 Comm | 0.24911 | 0.24911 | 0.24911 | 0.0 | 5.43 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.02 Other | | 0.32 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 698420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698420 -378.10905 -378.10905 198.32958 -165.8507 16.521367 744.31808 -378.10905 0 698500 -378.11018 -378.11018 -23.7218 -3.0913514 -36.371818 -31.702231 -378.11018 0 698600 -378.11023 -378.11023 -3.4155304 -1.2968659 -1.1004458 -7.8492795 -378.11023 0 698700 -378.11023 -378.11023 1.3082345 0.54638991 1.666912 1.7114016 -378.11023 0 698800 -378.11023 -378.11023 -0.13749033 -0.52258509 0.11684503 -0.0067309385 -378.11023 0 698900 -378.11023 -378.11023 -0.0012263696 0.0013200648 -0.0010154049 -0.0039837686 -378.11023 0 699000 -378.11023 -378.11023 -0.00014002943 -0.00017283777 -0.00033845554 9.1205009e-05 -378.11023 0 699018 -378.11023 -378.11023 -0.00016169946 0.0020374915 -0.0018064933 -0.00071609656 -378.11023 0 Loop time of 5.39433 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.109049822 -378.110233585 -378.110233585 Force two-norm initial, final = 0.69355 2.52277e-06 Force max component initial, final = 0.658561 1.80319e-06 Final line search alpha, max atom move = 1 1.80319e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3286 | 4.3286 | 4.3286 | 0.0 | 80.24 Neigh | 0.45543 | 0.45543 | 0.45543 | 0.0 | 8.44 Comm | 0.22195 | 0.22195 | 0.22195 | 0.0 | 4.11 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.02 Other | | 0.3868 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 699018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699018 -378.08262 -378.08262 54.465378 -105.7569 -20.835626 289.98866 -378.08262 0 699100 -378.08286 -378.08286 -1.5781015 -3.003978 0.23546498 -1.9657916 -378.08286 0 699200 -378.08286 -378.08286 0.0026043315 0.032826739 -0.066214761 0.041201016 -378.08286 0 699300 -378.08286 -378.08286 0.091343067 0.1383397 0.056469001 0.079220502 -378.08286 0 699308 -378.08286 -378.08286 0.070096014 0.13414294 0.018492283 0.057652819 -378.08286 0 Loop time of 2.61782 on 1 procs for 290 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 = -378.08262112 -378.082862045 -378.082862045 Force two-norm initial, final = 0.284942 0.000131626 Force max component initial, final = 0.256625 0.000118721 Final line search alpha, max atom move = 1 0.000118721 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 78.48 Neigh | 0.26443 | 0.26443 | 0.26443 | 0.0 | 10.10 Comm | 0.083367 | 0.083367 | 0.083367 | 0.0 | 3.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.02 Other | | 0.2149 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 699308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699308 -378.07979 -378.07979 -17.312881 -10.268289 -6.9033633 -34.766991 -378.07979 0 699400 -378.07985 -378.07985 -8.3778379 -4.1251912 -36.929071 15.920748 -378.07985 0 699500 -378.07985 -378.07985 1.3859766 2.246822 4.0155284 -2.1044206 -378.07985 0 699600 -378.07986 -378.07986 -0.013528262 0.48609553 -0.079956355 -0.44672396 -378.07986 0 699700 -378.07986 -378.07986 -0.0029315598 -0.072879528 0.02593596 0.038148889 -378.07986 0 699800 -378.07986 -378.07986 -0.00019293408 -9.4253339e-05 -0.00027693633 -0.00020761258 -378.07986 0 699900 -378.07986 -378.07986 -1.2310437e-07 -1.8505268e-08 -2.277515e-07 -1.2305634e-07 -378.07986 0 699948 -378.07986 -378.07986 -2.2349062e-09 -1.7168766e-08 -6.6865041e-09 1.7150552e-08 -378.07986 0 Loop time of 5.64068 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.079787308 -378.079859563 -378.079859563 Force two-norm initial, final = 0.0435852 3.807e-11 Force max component initial, final = 0.0307688 1.51936e-11 Final line search alpha, max atom move = 1 1.51936e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5845 | 4.5845 | 4.5845 | 0.0 | 81.28 Neigh | 0.44321 | 0.44321 | 0.44321 | 0.0 | 7.86 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 2.79 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.02 Other | | 0.4539 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 699948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699948 -378.10112 -378.10112 -65.24818 90.178523 4.9841417 -290.9072 -378.10112 0 700000 -378.1013 -378.1013 10.288548 12.420827 13.993527 4.4512911 -378.1013 0 700100 -378.10131 -378.10131 1.4054615 1.3333735 1.4348566 1.4481543 -378.10131 0 700200 -378.10131 -378.10131 -0.59924573 -1.3858042 -0.19499083 -0.21694216 -378.10131 0 700300 -378.10131 -378.10131 0.11030168 0.44267979 -0.062722106 -0.049052652 -378.10131 0 700400 -378.10131 -378.10131 -0.0010617529 -0.059295015 0.038646718 0.017463039 -378.10131 0 700500 -378.10131 -378.10131 -0.00048783653 -0.00041376573 -0.00026790668 -0.00078183717 -378.10131 0 700600 -378.10131 -378.10131 -1.3185005e-05 -1.7656538e-05 -3.7584522e-05 1.5686045e-05 -378.10131 0 700700 -378.10131 -378.10131 4.2655485e-07 2.036435e-06 7.534529e-07 -1.5102233e-06 -378.10131 0 700736 -378.10131 -378.10131 2.0965428e-09 8.0272158e-08 -9.9944822e-08 2.5962293e-08 -378.10131 0 Loop time of 6.6503 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.101117358 -378.10131156 -378.10131156 Force two-norm initial, final = 0.278185 1.16401e-10 Force max component initial, final = 0.25744 8.84421e-11 Final line search alpha, max atom move = 1 8.84421e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4848 | 5.4848 | 5.4848 | 0.0 | 82.47 Neigh | 0.24048 | 0.24048 | 0.24048 | 0.0 | 3.62 Comm | 0.26435 | 0.26435 | 0.26435 | 0.0 | 3.97 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.02 Other | | 0.6587 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700736 -378.14646 -378.14646 -41.292551 193.64078 21.442284 -338.96072 -378.14646 0 700800 -378.14712 -378.14712 -23.836583 -49.27734 -8.5218494 -13.710559 -378.14712 0 700900 -378.14715 -378.14715 7.8474457 7.0099612 8.3411212 8.1912548 -378.14715 0 701000 -378.14715 -378.14715 -1.1989331 -0.90655576 -1.7342962 -0.9559474 -378.14715 0 701100 -378.14715 -378.14715 -0.25620217 -0.41398249 -0.028232621 -0.32639139 -378.14715 0 701200 -378.14715 -378.14715 0.058888786 0.025660982 0.13502154 0.015983833 -378.14715 0 701300 -378.14715 -378.14715 -0.012586732 -0.013284333 0.010460662 -0.034936525 -378.14715 0 701367 -378.14715 -378.14715 0.048965209 0.031412101 0.049982048 0.065501478 -378.14715 0 Loop time of 5.53643 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.146461051 -378.147151207 -378.147151207 Force two-norm initial, final = 0.3664 8.40493e-05 Force max component initial, final = 0.299945 5.79632e-05 Final line search alpha, max atom move = 1 5.79632e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5423 | 4.5423 | 4.5423 | 0.0 | 82.04 Neigh | 0.31277 | 0.31277 | 0.31277 | 0.0 | 5.65 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 2.84 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.017688 | 0.017688 | 0.017688 | 0.0 | 0.32 Other | | 0.5065 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 701367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701367 -378.21637 -378.21637 -112.92737 209.00832 28.744274 -576.5347 -378.21637 0 701400 -378.21762 -378.21762 -9.603084 -13.770412 -5.2907253 -9.7481146 -378.21762 0 701500 -378.21778 -378.21778 0.65797454 -2.4044619 7.2436718 -2.8652863 -378.21778 0 701600 -378.21779 -378.21779 -0.74217791 1.2494198 -0.61377938 -2.8621742 -378.21779 0 701700 -378.21779 -378.21779 -1.1043196 -0.91675657 -1.3917795 -1.0044228 -378.21779 0 701800 -378.21779 -378.21779 0.033609278 -0.039595136 0.064886806 0.075536163 -378.21779 0 701900 -378.21779 -378.21779 -0.010455972 0.043822806 0.037057075 -0.1122478 -378.21779 0 701977 -378.21779 -378.21779 0.020342022 0.04093656 -0.0072034841 0.027292989 -378.21779 0 Loop time of 5.5989 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.216373014 -378.217793721 -378.217793721 Force two-norm initial, final = 0.575339 4.47271e-05 Force max component initial, final = 0.510095 3.62096e-05 Final line search alpha, max atom move = 1 3.62096e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2824 | 4.2824 | 4.2824 | 0.0 | 76.49 Neigh | 0.55413 | 0.55413 | 0.55413 | 0.0 | 9.90 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 3.06 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.02 Other | | 0.5894 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 128 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 : 701977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701977 -378.31094 -378.31094 -161.34076 276.0524 47.555035 -807.6297 -378.31094 0 702000 -378.31299 -378.31299 131.84605 86.728589 237.3351 71.474461 -378.31299 0 702100 -378.31349 -378.31349 10.497842 34.799136 -9.1846607 5.8790496 -378.31349 0 702200 -378.31352 -378.31352 2.3210644 -0.068515163 3.932556 3.0991523 -378.31352 0 702300 -378.31352 -378.31352 1.5037385 1.2481092 1.5193087 1.7437978 -378.31352 0 702400 -378.31352 -378.31352 0.085427001 0.03722245 0.022603853 0.1964547 -378.31352 0 702500 -378.31352 -378.31352 0.026895633 0.046056017 0.028100119 0.0065307634 -378.31352 0 702508 -378.31352 -378.31352 -0.015492774 -0.037792932 -0.011082587 0.0023971965 -378.31352 0 Loop time of 4.9298 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.310939712 -378.313517761 -378.313517761 Force two-norm initial, final = 0.796292 4.06174e-05 Force max component initial, final = 0.714425 3.34198e-05 Final line search alpha, max atom move = 1 3.34198e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8948 | 3.8948 | 3.8948 | 0.0 | 79.00 Neigh | 0.46129 | 0.46129 | 0.46129 | 0.0 | 9.36 Comm | 0.20728 | 0.20728 | 0.20728 | 0.0 | 4.20 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.02 Other | | 0.3651 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 123 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 : 702508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702508 -378.42859 -378.42859 -204.50828 286.15533 67.460663 -967.14084 -378.42859 0 702600 -378.43225 -378.43225 -22.656583 58.695044 -39.640436 -87.024356 -378.43225 0 702700 -378.43233 -378.43233 4.0194557 -14.808826 -1.7311682 28.598361 -378.43233 0 702800 -378.43234 -378.43234 -0.56048061 -0.43270653 -0.42273937 -0.82599593 -378.43234 0 702900 -378.43234 -378.43234 -0.12899243 0.57299485 -0.32645146 -0.63352069 -378.43234 0 703000 -378.43234 -378.43234 -0.10227421 0.028365222 0.14102501 -0.47621288 -378.43234 0 703100 -378.43234 -378.43234 -0.2133203 -0.27671865 -0.28975382 -0.073488432 -378.43234 0 703200 -378.43234 -378.43234 0.16843057 0.15273444 0.28975384 0.062803423 -378.43234 0 703300 -378.43234 -378.43234 0.023558931 -0.0052743111 0.023193369 0.052757735 -378.43234 0 703400 -378.43234 -378.43234 0.020540274 0.0026187096 0.076962013 -0.017959901 -378.43234 0 703500 -378.43234 -378.43234 -0.0035873383 -0.0028705324 0.0013670579 -0.0092585405 -378.43234 0 703592 -378.43234 -378.43234 0.00033434467 0.00022151636 0.00021004282 0.00057147483 -378.43234 0 Loop time of 9.54655 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.4285907 -378.432339438 -378.432339438 Force two-norm initial, final = 0.94479 9.88455e-07 Force max component initial, final = 0.855295 5.05412e-07 Final line search alpha, max atom move = 1 5.05412e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7007 | 7.7007 | 7.7007 | 0.0 | 80.66 Neigh | 0.64906 | 0.64906 | 0.64906 | 0.0 | 6.80 Comm | 0.42889 | 0.42889 | 0.42889 | 0.0 | 4.49 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.19 Other | | 0.7489 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 144 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 : 703592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703592 -378.56752 -378.56752 -267.85124 293.99115 46.223174 -1143.7681 -378.56752 0 703600 -378.5709 -378.5709 103.94716 89.955487 102.61575 119.27025 -378.5709 0 703700 -378.57261 -378.57261 -47.794558 -65.15958 -105.17528 26.951191 -378.57261 0 703800 -378.57272 -378.57272 0.37094169 -1.1875677 -17.670449 19.970841 -378.57272 0 703900 -378.57272 -378.57272 -0.072590864 0.1854839 -0.14696712 -0.25628938 -378.57272 0 704000 -378.57272 -378.57272 0.087648936 -0.022557519 0.38756898 -0.10206465 -378.57272 0 704059 -378.57272 -378.57272 -0.0053673686 -0.019769986 0.0032356551 0.00043222532 -378.57272 0 Loop time of 4.65737 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.567518368 -378.572722155 -378.572722155 Force two-norm initial, final = 1.10397 2.20629e-05 Force max component initial, final = 1.0112 1.747e-05 Final line search alpha, max atom move = 1 1.747e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3808 | 3.3808 | 3.3808 | 0.0 | 72.59 Neigh | 0.78514 | 0.78514 | 0.78514 | 0.0 | 16.86 Comm | 0.16696 | 0.16696 | 0.16696 | 0.0 | 3.58 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.02 Other | | 0.3232 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 176 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704059 -378.72305 -378.72305 -223.74292 454.73552 121.03502 -1246.9993 -378.72305 0 704100 -378.72872 -378.72872 -73.153042 23.355131 -311.20971 68.395454 -378.72872 0 704200 -378.72916 -378.72916 12.794892 50.998022 35.753785 -48.36713 -378.72916 0 704300 -378.72923 -378.72923 0.11458475 -0.61758523 1.6427439 -0.68140444 -378.72923 0 704400 -378.72923 -378.72923 -0.13763489 0.13952991 -0.12844017 -0.4239944 -378.72923 0 704500 -378.72923 -378.72923 0.40730598 0.71890457 0.017868106 0.48514526 -378.72923 0 704600 -378.72923 -378.72923 0.00041524558 0.0010730958 6.0919046e-05 0.00011172186 -378.72923 0 704700 -378.72923 -378.72923 0.00014810994 0.00013935528 0.00023076136 7.4213169e-05 -378.72923 0 704800 -378.72923 -378.72923 -6.5142509e-06 -6.6837589e-06 -5.9823487e-06 -6.8766451e-06 -378.72923 0 704900 -378.72923 -378.72923 2.7773518e-09 -5.9428621e-09 4.6560792e-09 9.6188384e-09 -378.72923 0 704946 -378.72923 -378.72923 2.3059063e-08 -8.0449921e-10 3.8559129e-08 3.1422559e-08 -378.72923 0 Loop time of 8.20678 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.723051243 -378.729233525 -378.729233525 Force two-norm initial, final = 1.24032 4.51795e-11 Force max component initial, final = 1.10208 3.40696e-11 Final line search alpha, max atom move = 1 3.40696e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.39 | 6.39 | 6.39 | 0.0 | 77.86 Neigh | 0.87816 | 0.87816 | 0.87816 | 0.0 | 10.70 Comm | 0.15848 | 0.15848 | 0.15848 | 0.0 | 1.93 Output | 0.016623 | 0.016623 | 0.016623 | 0.0 | 0.20 Modify | 0.018185 | 0.018185 | 0.018185 | 0.0 | 0.22 Other | | 0.7454 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 204 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704946 -378.88896 -378.88896 -238.08312 446.71401 159.6583 -1320.6217 -378.88896 0 705000 -378.89593 -378.89593 60.281837 -23.097368 51.469797 152.47308 -378.89593 0 705100 -378.89612 -378.89612 -4.6810762 -6.3227714 -7.6382883 -0.082168785 -378.89612 0 705200 -378.89614 -378.89614 -0.34056066 -3.6297706 -2.943289 5.5513777 -378.89614 0 705300 -378.89615 -378.89615 0.021391958 -0.027794136 0.0063484239 0.085621586 -378.89615 0 705400 -378.89615 -378.89615 -0.11418608 0.03222841 -0.19453817 -0.18024847 -378.89615 0 705500 -378.89615 -378.89615 -4.6586069e-05 -0.00082403788 -0.00063934059 0.0013236203 -378.89615 0 705600 -378.89615 -378.89615 -1.7563102e-05 -0.00017708073 9.8165489e-05 2.6225935e-05 -378.89615 0 705700 -378.89615 -378.89615 2.8184844e-07 -4.0023094e-07 6.4583587e-07 5.999404e-07 -378.89615 0 705800 -378.89615 -378.89615 6.4301929e-10 1.3213131e-09 5.7159394e-10 3.6150815e-11 -378.89615 0 705856 -378.89615 -378.89615 -3.3274537e-09 -3.7258073e-09 -3.2345517e-10 -5.9330986e-09 -378.89615 0 Loop time of 8.1572 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 = -378.888959342 -378.896145362 -378.896145362 Force two-norm initial, final = 1.30684 6.94815e-12 Force max component initial, final = 1.1668 5.24302e-12 Final line search alpha, max atom move = 1 5.24302e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3934 | 6.3934 | 6.3934 | 0.0 | 78.38 Neigh | 0.65926 | 0.65926 | 0.65926 | 0.0 | 8.08 Comm | 0.28588 | 0.28588 | 0.28588 | 0.0 | 3.50 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0019505 | 0.0019505 | 0.0019505 | 0.0 | 0.02 Other | | 0.8164 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 150 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 : 705856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705856 -379.05931 -379.05931 -287.89998 397.42954 202.7597 -1463.8892 -379.05931 0 705900 -379.06631 -379.06631 284.35593 258.35589 180.98044 413.73146 -379.06631 0 706000 -379.06694 -379.06694 -12.874818 -9.3146288 -15.688181 -13.621645 -379.06694 0 706100 -379.06697 -379.06697 1.2968829 1.1683294 1.5941554 1.128164 -379.06697 0 706200 -379.06698 -379.06698 0.059040776 0.015597732 0.024316913 0.13720768 -379.06698 0 706300 -379.06698 -379.06698 -0.0025006198 -0.0016278986 -0.0027535963 -0.0031203645 -379.06698 0 706400 -379.06698 -379.06698 -8.6077499e-05 -7.3342727e-05 -3.1634468e-05 -0.0001532553 -379.06698 0 706481 -379.06698 -379.06698 1.9130644e-05 3.0769389e-05 1.0832457e-05 1.5790086e-05 -379.06698 0 Loop time of 6.04888 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.05930818 -379.066976238 -379.066976238 Force two-norm initial, final = 1.41792 4.02277e-08 Force max component initial, final = 1.29298 2.71626e-08 Final line search alpha, max atom move = 1 2.71626e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3952 | 4.3952 | 4.3952 | 0.0 | 72.66 Neigh | 0.68952 | 0.68952 | 0.68952 | 0.0 | 11.40 Comm | 0.30645 | 0.30645 | 0.30645 | 0.0 | 5.07 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.02 Other | | 0.6561 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 196 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706481 -379.22641 -379.22641 -324.10139 298.94131 151.98348 -1423.229 -379.22641 0 706500 -379.23239 -379.23239 -42.350996 5.3632474 28.470931 -160.88717 -379.23239 0 706600 -379.23386 -379.23386 3.6854135 -20.832103 -29.638714 61.527057 -379.23386 0 706700 -379.23395 -379.23395 -3.9353309 -2.430071 -6.6302076 -2.745714 -379.23395 0 706800 -379.23395 -379.23395 -1.9702702 -1.2391586 -2.0912036 -2.5804485 -379.23395 0 706900 -379.23395 -379.23395 0.34561638 0.32265571 0.42544567 0.28874777 -379.23395 0 707000 -379.23395 -379.23395 0.4093066 0.602504 0.29876711 0.32664869 -379.23395 0 707100 -379.23395 -379.23395 0.11406574 0.25403339 0.064338118 0.023825701 -379.23395 0 707200 -379.23395 -379.23395 -0.0042636873 -0.019700614 0.023277 -0.016367448 -379.23395 0 707300 -379.23395 -379.23395 -0.00037975908 -0.00025287847 -6.7642057e-05 -0.00081875672 -379.23395 0 707400 -379.23395 -379.23395 -1.8154963e-05 8.6846287e-05 5.5337633e-05 -0.00019664881 -379.23395 0 707435 -379.23395 -379.23395 4.1197821e-06 1.7555022e-05 -3.9134496e-05 3.3938821e-05 -379.23395 0 Loop time of 8.84912 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.22641269 -379.233951619 -379.233951619 Force two-norm initial, final = 1.35842 4.8628e-08 Force max component initial, final = 1.25669 3.45448e-08 Final line search alpha, max atom move = 1 3.45448e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.826 | 6.826 | 6.826 | 0.0 | 77.14 Neigh | 1.0021 | 1.0021 | 1.0021 | 0.0 | 11.32 Comm | 0.40238 | 0.40238 | 0.40238 | 0.0 | 4.55 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.02 Other | | 0.6162 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 214 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707435 -379.38222 -379.38222 -323.78314 181.6247 205.87748 -1358.8516 -379.38222 0 707500 -379.38855 -379.38855 99.258298 119.99307 29.111754 148.67007 -379.38855 0 707600 -379.38873 -379.38873 10.225176 10.613469 15.251855 4.8102023 -379.38873 0 707700 -379.38873 -379.38873 1.2302747 -1.2884331 3.7279701 1.2512871 -379.38873 0 707800 -379.38874 -379.38874 -0.13266568 0.65256461 -0.53518919 -0.51537248 -379.38874 0 707900 -379.38874 -379.38874 0.0015878578 -0.0030395881 0.00032635473 0.0074768068 -379.38874 0 707919 -379.38874 -379.38874 -0.00019970873 -0.0010857704 -0.00072743728 0.0012140815 -379.38874 0 Loop time of 4.75164 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.382224863 -379.388735782 -379.388735782 Force two-norm initial, final = 1.28477 3.39444e-06 Force max component initial, final = 1.19947 1.0719e-06 Final line search alpha, max atom move = 1 1.0719e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6508 | 3.6508 | 3.6508 | 0.0 | 76.83 Neigh | 0.74442 | 0.74442 | 0.74442 | 0.0 | 15.67 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 2.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.2208 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707919 -379.51626 -379.51626 -210.32817 66.65157 379.92405 -1077.5601 -379.51626 0 708000 -379.52083 -379.52083 -15.299322 -3.4066501 -1.4322837 -41.059031 -379.52083 0 708100 -379.52099 -379.52099 -14.03878 -4.8778111 -3.8016924 -33.436836 -379.52099 0 708200 -379.521 -379.521 -3.0085816 -2.2999567 -1.7238443 -5.0019438 -379.521 0 708300 -379.521 -379.521 -1.8030499 -2.6435443 -0.57288321 -2.1927222 -379.521 0 708400 -379.521 -379.521 -1.211766 -1.9289178 -0.30996474 -1.3964153 -379.521 0 708500 -379.521 -379.521 -0.1195129 -0.31821853 0.10203487 -0.14235503 -379.521 0 708600 -379.521 -379.521 -0.051467568 -0.10195531 0.026538859 -0.078986252 -379.521 0 708700 -379.521 -379.521 0.0013450629 0.0015327811 0.0011878562 0.0013145514 -379.521 0 708789 -379.521 -379.521 2.0094489e-07 -9.8135394e-06 6.9219172e-06 3.4944569e-06 -379.521 0 Loop time of 8.96638 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.516256517 -379.521001092 -379.521001092 Force two-norm initial, final = 1.06374 1.11532e-08 Force max component initial, final = 0.950904 8.65764e-09 Final line search alpha, max atom move = 1 8.65764e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6048 | 5.6048 | 5.6048 | 0.0 | 62.51 Neigh | 1.6646 | 1.6646 | 1.6646 | 0.0 | 18.57 Comm | 0.41355 | 0.41355 | 0.41355 | 0.0 | 4.61 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.02 Other | | 1.281 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 380 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708789 -379.61955 -379.61955 -153.78596 -91.994887 374.22123 -743.58421 -379.61955 0 708800 -379.6214 -379.6214 53.273368 170.97858 69.20342 -80.361891 -379.6214 0 708900 -379.62234 -379.62234 13.682378 9.2809113 1.6767538 30.08947 -379.62234 0 709000 -379.62244 -379.62244 -3.1960589 -4.9552036 -3.1760161 -1.4569569 -379.62244 0 709100 -379.62244 -379.62244 -0.96639293 -0.94694278 -1.9724239 0.020187911 -379.62244 0 709200 -379.62244 -379.62244 0.044365656 -0.020000804 0.28408489 -0.13098712 -379.62244 0 709300 -379.62244 -379.62244 0.11077322 -0.07113399 0.090737601 0.31271604 -379.62244 0 709400 -379.62244 -379.62244 0.030793252 0.045363889 -0.0018456334 0.048861499 -379.62244 0 709473 -379.62244 -379.62244 -0.0010954805 -0.0015108931 -0.0032647194 0.001489171 -379.62244 0 Loop time of 6.61586 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.619546579 -379.622441321 -379.622441321 Force two-norm initial, final = 0.783014 4.3981e-06 Force max component initial, final = 0.656053 2.87938e-06 Final line search alpha, max atom move = 1 2.87938e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0963 | 5.0963 | 5.0963 | 0.0 | 77.03 Neigh | 0.85102 | 0.85102 | 0.85102 | 0.0 | 12.86 Comm | 0.22915 | 0.22915 | 0.22915 | 0.0 | 3.46 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.02 Other | | 0.4376 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 208 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709473 -379.68748 -379.68748 -19.958123 -128.2739 451.036 -382.63647 -379.68748 0 709500 -379.68859 -379.68859 89.0185 34.815066 57.790857 174.44958 -379.68859 0 709600 -379.68869 -379.68869 8.6134493 1.7277882 4.9852998 19.12726 -379.68869 0 709700 -379.68871 -379.68871 0.85968764 0.72503863 0.70095643 1.1530679 -379.68871 0 709800 -379.68871 -379.68871 -0.1102779 -0.10087277 -0.24762507 0.017664126 -379.68871 0 709900 -379.68871 -379.68871 0.0021909557 0.0044619464 0.00011688988 0.0019940308 -379.68871 0 709921 -379.68871 -379.68871 2.3696759e-06 1.5888076e-05 2.5437845e-05 -3.4216893e-05 -379.68871 0 Loop time of 4.12588 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.687479674 -379.68871402 -379.68871402 Force two-norm initial, final = 0.560656 8.12292e-08 Force max component initial, final = 0.39787 3.01877e-08 Final line search alpha, max atom move = 1 3.01877e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.205 | 3.205 | 3.205 | 0.0 | 77.68 Neigh | 0.42753 | 0.42753 | 0.42753 | 0.0 | 10.36 Comm | 0.16026 | 0.16026 | 0.16026 | 0.0 | 3.88 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.02 Other | | 0.3319 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 709921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709921 -379.71963 -379.71963 17.024388 -262.05142 522.21768 -209.0931 -379.71963 0 710000 -379.71993 -379.71993 -0.45830461 -10.254283 4.5799378 4.299431 -379.71993 0 710100 -379.71993 -379.71993 0.086807912 -0.16197277 0.51515848 -0.092761979 -379.71993 0 710200 -379.71993 -379.71993 -0.023960882 -0.18415019 0.13545314 -0.023185595 -379.71993 0 710300 -379.71993 -379.71993 0.035217069 0.030703539 0.033965983 0.040981684 -379.71993 0 710400 -379.71993 -379.71993 0.00019552337 0.00036603739 -1.7588408e-05 0.00023812114 -379.71993 0 710500 -379.71993 -379.71993 3.4283458e-06 -1.8215435e-05 1.1927218e-05 1.6573255e-05 -379.71993 0 710502 -379.71993 -379.71993 1.3368088e-06 -5.7380484e-06 5.7638391e-06 3.9846357e-06 -379.71993 0 Loop time of 4.88052 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71962658 -379.719931409 -379.719931409 Force two-norm initial, final = 0.553079 2.34441e-08 Force max component initial, final = 0.460652 5.08302e-09 Final line search alpha, max atom move = 1 5.08302e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9894 | 3.9894 | 3.9894 | 0.0 | 81.74 Neigh | 0.14082 | 0.14082 | 0.14082 | 0.0 | 2.89 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 3.16 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.02 Other | | 0.5946 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710502 -379.72038 -379.72038 45.426048 -538.49659 492.65561 182.11913 -379.72038 0 710600 -379.72056 -379.72056 -2.8534416 -2.8278228 -3.1934424 -2.5390597 -379.72056 0 710700 -379.72056 -379.72056 -1.076517 -2.5067909 2.2470471 -2.9698073 -379.72056 0 710800 -379.72056 -379.72056 0.75059988 2.2864176 0.59315633 -0.6277743 -379.72056 0 710900 -379.72056 -379.72056 0.017826079 0.2720534 0.13505531 -0.35363048 -379.72056 0 711000 -379.72056 -379.72056 -0.0013438701 0.00049447904 -0.0017792013 -0.0027468879 -379.72056 0 711100 -379.72056 -379.72056 -4.3206926e-05 -1.0649269e-05 -6.7505871e-07 -0.00011829645 -379.72056 0 711200 -379.72056 -379.72056 -1.0911251e-06 -1.2620615e-06 -7.011397e-07 -1.3101742e-06 -379.72056 0 711300 -379.72056 -379.72056 1.4498798e-08 2.0662736e-08 -2.0400125e-09 2.487367e-08 -379.72056 0 711333 -379.72056 -379.72056 -1.995066e-09 -6.0088096e-09 1.3781471e-10 -1.1420321e-10 -379.72056 0 Loop time of 6.95153 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.72037501 -379.72056137 -379.72056137 Force two-norm initial, final = 0.663925 6.45467e-12 Force max component initial, final = 0.475017 5.30232e-12 Final line search alpha, max atom move = 1 5.30232e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4052 | 5.4052 | 5.4052 | 0.0 | 77.76 Neigh | 0.19065 | 0.19065 | 0.19065 | 0.0 | 2.74 Comm | 0.33065 | 0.33065 | 0.33065 | 0.0 | 4.76 Output | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.24 Modify | 0.05049 | 0.05049 | 0.05049 | 0.0 | 0.73 Other | | 0.9579 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 711333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711333 -379.69627 -379.69627 -7.3612102 -619.20018 552.9529 44.163643 -379.69627 0 711400 -379.69657 -379.69657 10.799845 6.1250208 12.63136 13.643153 -379.69657 0 711500 -379.69658 -379.69658 -7.3931267 -13.560702 -6.8743243 -1.7443538 -379.69658 0 711600 -379.69658 -379.69658 -0.38228894 -0.24093641 0.39131329 -1.2972437 -379.69658 0 711700 -379.69658 -379.69658 0.1146929 0.24063335 0.24347078 -0.14002543 -379.69658 0 711800 -379.69658 -379.69658 -0.0048470659 0.22681837 0.4335325 -0.67489207 -379.69658 0 711884 -379.69658 -379.69658 -0.02026497 -0.030006573 -0.02142711 -0.0093612262 -379.69658 0 Loop time of 4.72501 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.696269388 -379.696579823 -379.696579823 Force two-norm initial, final = 0.736382 3.39436e-05 Force max component initial, final = 0.546226 2.64792e-05 Final line search alpha, max atom move = 1 2.64792e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0701 | 4.0701 | 4.0701 | 0.0 | 86.14 Neigh | 0.2258 | 0.2258 | 0.2258 | 0.0 | 4.78 Comm | 0.14593 | 0.14593 | 0.14593 | 0.0 | 3.09 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.02 Other | | 0.2818 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 711884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711884 -379.65189 -379.65189 79.292053 -679.61372 526.96119 390.5287 -379.65189 0 711900 -379.65251 -379.65251 -6.4339413 -14.280936 -1.2288796 -3.7920086 -379.65251 0 712000 -379.65263 -379.65263 -5.7683604 1.1675091 -17.034417 -1.4381729 -379.65263 0 712100 -379.65263 -379.65263 -0.85009675 -0.76957214 -1.6559383 -0.12477982 -379.65263 0 712200 -379.65263 -379.65263 -1.278508 -0.89770488 -1.7974447 -1.1403743 -379.65263 0 712300 -379.65263 -379.65263 -0.080839394 -0.12261197 -0.040773851 -0.07913236 -379.65263 0 712386 -379.65263 -379.65263 -0.00048698987 -0.0052228989 0.0011083897 0.0026535396 -379.65263 0 Loop time of 4.38994 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 = -379.651892018 -379.652631368 -379.652631368 Force two-norm initial, final = 0.841525 5.37803e-06 Force max component initial, final = 0.599516 4.60934e-06 Final line search alpha, max atom move = 1 4.60934e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5903 | 3.5903 | 3.5903 | 0.0 | 81.78 Neigh | 0.27694 | 0.27694 | 0.27694 | 0.0 | 6.31 Comm | 0.17693 | 0.17693 | 0.17693 | 0.0 | 4.03 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.03 Other | | 0.3444 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712386 -379.59697 -379.59697 -17.580947 -752.88292 421.12961 279.01047 -379.59697 0 712400 -379.59765 -379.59765 -40.936062 -48.802061 -23.037972 -50.968153 -379.59765 0 712500 -379.59775 -379.59775 -5.921372 -3.4798901 -9.2981813 -4.9860447 -379.59775 0 712600 -379.59776 -379.59776 -0.74294041 -0.29268952 -0.66753336 -1.2685984 -379.59776 0 712700 -379.59776 -379.59776 -0.33285283 -0.6358107 0.12725857 -0.49000636 -379.59776 0 712800 -379.59776 -379.59776 -0.71870891 -0.73839492 -0.67275755 -0.74497425 -379.59776 0 712900 -379.59776 -379.59776 -0.10344804 -0.085082303 -0.012436556 -0.21282526 -379.59776 0 713000 -379.59776 -379.59776 -0.051678717 -0.15557118 -0.0688532 0.069388234 -379.59776 0 713100 -379.59776 -379.59776 0.018459098 0.18057182 0.0019498304 -0.12714436 -379.59776 0 713200 -379.59776 -379.59776 0.025451121 0.052749465 0.016032089 0.0075718086 -379.59776 0 713300 -379.59776 -379.59776 0.0010865545 0.0013000903 0.00040126072 0.0015583126 -379.59776 0 713400 -379.59776 -379.59776 8.4931842e-06 6.0525297e-06 5.2757656e-06 1.4151257e-05 -379.59776 0 713500 -379.59776 -379.59776 4.1408213e-07 4.4143245e-07 3.7642446e-07 4.2438948e-07 -379.59776 0 713566 -379.59776 -379.59776 -2.2875031e-09 -2.4364955e-09 3.4957429e-09 -7.9217567e-09 -379.59776 0 Loop time of 9.98812 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.596968466 -379.59775944 -379.59775944 Force two-norm initial, final = 0.811004 1.09485e-11 Force max component initial, final = 0.66419 6.98769e-12 Final line search alpha, max atom move = 1 6.98769e-12 Iterations, force evaluations = 1180 2363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1875 | 8.1875 | 8.1875 | 0.0 | 81.97 Neigh | 0.34337 | 0.34337 | 0.34337 | 0.0 | 3.44 Comm | 0.42416 | 0.42416 | 0.42416 | 0.0 | 4.25 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Modify | 0.0024672 | 0.0024672 | 0.0024672 | 0.0 | 0.02 Other | | 1.03 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 713566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713566 -379.54044 -379.54044 -14.212379 -643.82079 349.11674 252.06691 -379.54044 0 713600 -379.54118 -379.54118 -69.769301 70.701166 -170.62262 -109.38645 -379.54118 0 713700 -379.54128 -379.54128 -9.373792 -3.1931387 -15.995975 -8.9322623 -379.54128 0 713800 -379.54129 -379.54129 0.9724627 0.37293423 1.7206503 0.82380361 -379.54129 0 713900 -379.54129 -379.54129 0.11002426 -0.079218018 0.0036166246 0.40567417 -379.54129 0 714000 -379.54129 -379.54129 0.0014988731 0.0019681618 0.0009264406 0.0016020168 -379.54129 0 714051 -379.54129 -379.54129 -0.00031582029 -0.00028167583 -0.00037176803 -0.000294017 -379.54129 0 Loop time of 4.26332 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.540437468 -379.541287191 -379.541287191 Force two-norm initial, final = 0.697338 6.54869e-07 Force max component initial, final = 0.56797 3.27921e-07 Final line search alpha, max atom move = 1 3.27921e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4886 | 3.4886 | 3.4886 | 0.0 | 81.83 Neigh | 0.23229 | 0.23229 | 0.23229 | 0.0 | 5.45 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 3.74 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.02 Other | | 0.3817 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 63 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 : 714051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714051 -379.48943 -379.48943 -0.056097427 -480.4236 268.8335 211.4218 -379.48943 0 714100 -379.48998 -379.48998 10.788892 17.424706 14.703763 0.23820646 -379.48998 0 714200 -379.48999 -379.48999 1.8848106 2.454731 1.5067071 1.6929937 -379.48999 0 714300 -379.49 -379.49 0.10190024 0.15310815 -0.32313737 0.47572993 -379.49 0 714400 -379.49 -379.49 -0.36866594 -0.55747834 -0.25075062 -0.29776887 -379.49 0 714475 -379.49 -379.49 -0.0018819001 -0.0038049066 0.001458981 -0.0032997748 -379.49 0 Loop time of 3.6982 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.489434272 -379.489995728 -379.489995728 Force two-norm initial, final = 0.535548 1.40147e-05 Force max component initial, final = 0.423843 3.62173e-06 Final line search alpha, max atom move = 1 3.62173e-06 Iterations, force evaluations = 424 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1169 | 3.1169 | 3.1169 | 0.0 | 84.28 Neigh | 0.15899 | 0.15899 | 0.15899 | 0.0 | 4.30 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 2.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.03 Other | | 0.3106 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714475 -379.44932 -379.44932 97.749895 -315.09503 243.00571 365.339 -379.44932 0 714500 -379.44973 -379.44973 35.43441 103.1956 15.768876 -12.661249 -379.44973 0 714600 -379.44982 -379.44982 0.43605285 0.40625896 0.63428954 0.26761004 -379.44982 0 714700 -379.44982 -379.44982 -0.87415018 -1.0152229 -1.198336 -0.40889157 -379.44982 0 714800 -379.44982 -379.44982 -0.11596453 -0.16561236 -0.19274582 0.010464594 -379.44982 0 714900 -379.44982 -379.44982 -0.0014095348 -0.0009928641 -0.0015184171 -0.0017173232 -379.44982 0 714923 -379.44982 -379.44982 0.0004053433 -0.0015670673 0.0095306808 -0.0067475836 -379.44982 0 Loop time of 3.96111 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.44931676 -379.449821334 -379.449821334 Force two-norm initial, final = 0.489026 1.04713e-05 Force max component initial, final = 0.322314 8.40804e-06 Final line search alpha, max atom move = 1 8.40804e-06 Iterations, force evaluations = 448 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1429 | 3.1429 | 3.1429 | 0.0 | 79.34 Neigh | 0.19131 | 0.19131 | 0.19131 | 0.0 | 4.83 Comm | 0.1415 | 0.1415 | 0.1415 | 0.0 | 3.57 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.03 Other | | 0.4841 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 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 : 714923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714923 -379.42313 -379.42313 -22.17975 -248.9727 140.51524 41.918205 -379.42313 0 715000 -379.42328 -379.42328 1.7633739 1.286168 0.3842751 3.6196785 -379.42328 0 715100 -379.42328 -379.42328 -1.8181193 -4.22757 1.0443795 -2.2711673 -379.42328 0 715200 -379.42328 -379.42328 0.020272027 0.33924375 -0.064387803 -0.21403987 -379.42328 0 715300 -379.42328 -379.42328 -0.0014567563 -0.0073387015 0.0061690647 -0.0032006322 -379.42328 0 715400 -379.42328 -379.42328 -0.0017272099 -0.0040380992 0.00052236634 -0.001665897 -379.42328 0 715500 -379.42328 -379.42328 5.4132309e-06 1.6510003e-06 6.8366466e-06 7.7520457e-06 -379.42328 0 715516 -379.42328 -379.42328 -8.4148475e-07 4.2712645e-07 -2.0835873e-06 -8.6799343e-07 -379.42328 0 Loop time of 5.01802 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.423130688 -379.423280596 -379.423280596 Force two-norm initial, final = 0.263099 2.03888e-09 Force max component initial, final = 0.219669 1.83817e-09 Final line search alpha, max atom move = 1 1.83817e-09 Iterations, force evaluations = 593 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4882 | 4.4882 | 4.4882 | 0.0 | 89.44 Neigh | 0.20519 | 0.20519 | 0.20519 | 0.0 | 4.09 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 0.67 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.03 Other | | 0.2895 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 715516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715516 -379.41352 -379.41352 -30.160039 -172.68832 56.575489 25.632716 -379.41352 0 715600 -379.41356 -379.41356 -5.3120152 -5.7611342 -8.5574313 -1.6174802 -379.41356 0 715700 -379.41356 -379.41356 1.3994842 1.3824412 1.9159002 0.9001111 -379.41356 0 715800 -379.41356 -379.41356 -0.18023022 -0.2312237 -0.23784507 -0.071621881 -379.41356 0 715900 -379.41356 -379.41356 -0.0029935177 -0.017901784 -0.008082074 0.017003305 -379.41356 0 716000 -379.41356 -379.41356 -0.00011786018 -0.00014264076 -9.0206994e-05 -0.00012073278 -379.41356 0 716100 -379.41356 -379.41356 -8.0727091e-06 -8.6365028e-06 -1.0105456e-05 -5.4761679e-06 -379.41356 0 716200 -379.41356 -379.41356 1.2808268e-08 -7.7777972e-09 2.6118131e-08 2.008447e-08 -379.41356 0 716220 -379.41356 -379.41356 1.9239903e-09 1.1582886e-08 -2.5373528e-08 1.9562613e-08 -379.41356 0 Loop time of 5.87805 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 = -379.413519226 -379.413560618 -379.413560618 Force two-norm initial, final = 0.1645 3.0307e-11 Force max component initial, final = 0.152361 2.23853e-11 Final line search alpha, max atom move = 1 2.23853e-11 Iterations, force evaluations = 704 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5021 | 5.5021 | 5.5021 | 0.0 | 93.60 Neigh | 0.078631 | 0.078631 | 0.078631 | 0.0 | 1.34 Comm | 0.074918 | 0.074918 | 0.074918 | 0.0 | 1.27 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.03 Other | | 0.2205 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 716220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716220 -379.42144 -379.42144 -63.131455 -21.483772 -38.414091 -129.4965 -379.42144 0 716300 -379.42147 -379.42147 0.79761772 -1.8594197 0.90403535 3.3482375 -379.42147 0 716400 -379.42147 -379.42147 -0.0070446078 0.085204924 0.19948343 -0.30582218 -379.42147 0 716500 -379.42147 -379.42147 -0.45633735 -0.31724487 -0.10661077 -0.94515642 -379.42147 0 716600 -379.42147 -379.42147 0.00023909768 0.0061503078 -0.0039973705 -0.0014356443 -379.42147 0 716622 -379.42147 -379.42147 0.0026538018 0.0024465298 -0.00047154736 0.005986423 -379.42147 0 Loop time of 3.43922 on 1 procs for 402 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 = -379.421438716 -379.421474172 -379.421474172 Force two-norm initial, final = 0.123114 5.98859e-06 Force max component initial, final = 0.114251 5.2816e-06 Final line search alpha, max atom move = 1 5.2816e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7533 | 2.7533 | 2.7533 | 0.0 | 80.06 Neigh | 0.088687 | 0.088687 | 0.088687 | 0.0 | 2.58 Comm | 0.19788 | 0.19788 | 0.19788 | 0.0 | 5.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.03 Other | | 0.3983 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 716622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716622 -379.4456 -379.4456 -45.07677 215.66558 -132.07731 -218.81858 -379.4456 0 716700 -379.44577 -379.44577 3.3404098 2.0506182 6.0942298 1.8763814 -379.44577 0 716800 -379.44577 -379.44577 1.3816151 0.87945601 1.3425399 1.9228493 -379.44577 0 716900 -379.44577 -379.44577 0.16812463 0.27637281 -0.056161586 0.28416266 -379.44577 0 716962 -379.44577 -379.44577 0.027460994 0.030693413 -0.0033571696 0.055046738 -379.44577 0 Loop time of 2.98882 on 1 procs for 340 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.445602728 -379.445774121 -379.445774121 Force two-norm initial, final = 0.301483 5.58238e-05 Force max component initial, final = 0.193047 4.85656e-05 Final line search alpha, max atom move = 1 4.85656e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4533 | 2.4533 | 2.4533 | 0.0 | 82.08 Neigh | 0.17838 | 0.17838 | 0.17838 | 0.0 | 5.97 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 3.40 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.70 Other | | 0.2342 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 716962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716962 -379.48369 -379.48369 -93.053883 295.07223 -222.7163 -351.51757 -379.48369 0 717000 -379.48409 -379.48409 -36.050569 -32.1163 -51.53248 -24.502926 -379.48409 0 717100 -379.48413 -379.48413 2.1773969 -0.091172041 3.6718049 2.951558 -379.48413 0 717200 -379.48414 -379.48414 0.88510087 1.8838818 0.35959163 0.41182914 -379.48414 0 717300 -379.48414 -379.48414 -0.17721452 -0.67684256 0.40127757 -0.25607859 -379.48414 0 717400 -379.48414 -379.48414 0.04970815 0.066191453 0.036302136 0.046630861 -379.48414 0 717471 -379.48414 -379.48414 -0.021713205 -0.037403121 -0.03069465 0.0029581559 -379.48414 0 Loop time of 4.54285 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.483688066 -379.484135785 -379.484135785 Force two-norm initial, final = 0.46129 4.28633e-05 Force max component initial, final = 0.310106 3.29895e-05 Final line search alpha, max atom move = 1 3.29895e-05 Iterations, force evaluations = 509 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.926 | 3.926 | 3.926 | 0.0 | 86.42 Neigh | 0.26252 | 0.26252 | 0.26252 | 0.0 | 5.78 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 2.49 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.02 Other | | 0.2399 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 717471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717471 -379.53347 -379.53347 -114.04211 413.15974 -308.35649 -446.92958 -379.53347 0 717500 -379.53413 -379.53413 -40.110531 -96.728052 -45.051838 21.448298 -379.53413 0 717600 -379.53421 -379.53421 0.57498219 -20.192918 33.972315 -12.054451 -379.53421 0 717700 -379.53421 -379.53421 0.24777014 -1.2347398 0.68370617 1.2943441 -379.53421 0 717800 -379.53421 -379.53421 -0.16923854 -0.18467889 -0.43457268 0.11153593 -379.53421 0 717900 -379.53421 -379.53421 -0.0020278869 -0.0026433978 -0.0016301755 -0.0018100873 -379.53421 0 718000 -379.53421 -379.53421 -3.438297e-08 -1.2154528e-07 3.02796e-08 -1.1883231e-08 -379.53421 0 718100 -379.53421 -379.53421 1.0611628e-07 1.1338386e-07 9.5573749e-08 1.0939123e-07 -379.53421 0 718178 -379.53421 -379.53421 -6.7717622e-09 -1.8509827e-10 -1.3351396e-08 -6.7787925e-09 -379.53421 0 Loop time of 6.16197 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.533465262 -379.534211683 -379.534211683 Force two-norm initial, final = 0.615703 1.41898e-11 Force max component initial, final = 0.394249 1.17782e-11 Final line search alpha, max atom move = 1 1.17782e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0685 | 5.0685 | 5.0685 | 0.0 | 82.25 Neigh | 0.41078 | 0.41078 | 0.41078 | 0.0 | 6.67 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 3.99 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.02 Other | | 0.4351 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 718178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718178 -379.58926 -379.58926 -99.476967 577.77299 -386.38272 -489.82117 -379.58926 0 718200 -379.59007 -379.59007 77.164508 84.970252 82.84064 63.682632 -379.59007 0 718300 -379.5902 -379.5902 10.698088 -28.985781 42.065077 19.014967 -379.5902 0 718400 -379.59021 -379.59021 1.557865 0.70590252 2.8645675 1.1031248 -379.59021 0 718500 -379.59021 -379.59021 -0.097934233 -0.4143923 0.0030501076 0.1175395 -379.59021 0 718563 -379.59021 -379.59021 -0.00037525674 0.0058143092 -0.0041456743 -0.002794405 -379.59021 0 Loop time of 3.81119 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.589255999 -379.590213175 -379.590213175 Force two-norm initial, final = 0.763671 1.68145e-05 Force max component initial, final = 0.509622 5.12654e-06 Final line search alpha, max atom move = 1 5.12654e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8931 | 2.8931 | 2.8931 | 0.0 | 75.91 Neigh | 0.59698 | 0.59698 | 0.59698 | 0.0 | 15.66 Comm | 0.1761 | 0.1761 | 0.1761 | 0.0 | 4.62 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.02 Other | | 0.144 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 140 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 : 718563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718563 -379.64533 -379.64533 -99.227711 654.72777 -423.67704 -528.73386 -379.64533 0 718600 -379.6463 -379.6463 11.838819 -41.569065 8.5565836 68.528938 -379.6463 0 718700 -379.64639 -379.64639 -2.5191413 -3.1935958 -9.9198763 5.5560481 -379.64639 0 718800 -379.64639 -379.64639 0.45685486 0.70299182 0.42406739 0.24350536 -379.64639 0 718900 -379.64639 -379.64639 -0.30615075 0.0097499616 -0.88058845 -0.047613753 -379.64639 0 719000 -379.64639 -379.64639 -0.00069440739 -0.00039423271 -0.0016411099 -4.7879576e-05 -379.64639 0 719083 -379.64639 -379.64639 9.3195998e-05 -9.1597209e-05 -0.000346916 0.0007181012 -379.64639 0 Loop time of 4.73275 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.645333676 -379.646392497 -379.646392497 Force two-norm initial, final = 0.843326 1.36977e-06 Force max component initial, final = 0.577454 6.33425e-07 Final line search alpha, max atom move = 1 6.33425e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7062 | 3.7062 | 3.7062 | 0.0 | 78.31 Neigh | 0.38474 | 0.38474 | 0.38474 | 0.0 | 8.13 Comm | 0.18036 | 0.18036 | 0.18036 | 0.0 | 3.81 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.02 Other | | 0.4601 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 719083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719083 -379.69396 -379.69396 -132.78457 607.81133 -533.12452 -473.04051 -379.69396 0 719100 -379.69472 -379.69472 -28.89937 18.654253 -17.259298 -88.093065 -379.69472 0 719200 -379.69485 -379.69485 34.827433 26.484945 17.620057 60.377298 -379.69485 0 719300 -379.69486 -379.69486 0.34377615 0.87293565 -0.0075176388 0.16591045 -379.69486 0 719400 -379.69486 -379.69486 0.23442818 0.81344336 -0.056217193 -0.053941635 -379.69486 0 719500 -379.69486 -379.69486 0.018958027 0.025264208 -0.0013206093 0.032930482 -379.69486 0 719600 -379.69486 -379.69486 -7.8122355e-06 -0.00021162177 0.0011905959 -0.0010024108 -379.69486 0 719640 -379.69486 -379.69486 -0.001295546 -0.0039661677 0.00095582447 -0.0008762948 -379.69486 0 Loop time of 5.3563 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 = -379.693958612 -379.694864851 -379.694864851 Force two-norm initial, final = 0.836029 3.78156e-06 Force max component initial, final = 0.536032 3.49619e-06 Final line search alpha, max atom move = 1 3.49619e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1348 | 4.1348 | 4.1348 | 0.0 | 77.20 Neigh | 0.68407 | 0.68407 | 0.68407 | 0.0 | 12.77 Comm | 0.15818 | 0.15818 | 0.15818 | 0.0 | 2.95 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.02 Other | | 0.3778 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719640 -379.72526 -379.72526 -100.49004 602.76777 -576.65936 -327.57852 -379.72526 0 719700 -379.72575 -379.72575 -1.8749501 -14.482367 -14.738163 23.59568 -379.72575 0 719800 -379.72577 -379.72577 -0.83027807 -5.2002422 4.9251016 -2.2156936 -379.72577 0 719900 -379.72577 -379.72577 0.042134497 0.12431666 0.14129537 -0.13920854 -379.72577 0 720000 -379.72577 -379.72577 0.02604011 0.022066196 -0.04422733 0.10028146 -379.72577 0 720100 -379.72577 -379.72577 -0.044411087 -0.057310566 -0.055341683 -0.020581012 -379.72577 0 720112 -379.72577 -379.72577 -0.015328928 -0.0065678107 -0.0062051983 -0.033213774 -379.72577 0 Loop time of 4.26018 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.725258483 -379.725774832 -379.725774832 Force two-norm initial, final = 0.794961 3.39225e-05 Force max component initial, final = 0.53153 2.92897e-05 Final line search alpha, max atom move = 1 2.92897e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2974 | 3.2974 | 3.2974 | 0.0 | 77.40 Neigh | 0.30351 | 0.30351 | 0.30351 | 0.0 | 7.12 Comm | 0.19309 | 0.19309 | 0.19309 | 0.0 | 4.53 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.02 Other | | 0.4649 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 720112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720112 -379.73222 -379.73222 -11.508025 571.1868 -548.79703 -56.913849 -379.73222 0 720200 -379.73245 -379.73245 -11.950702 -11.318825 -13.944506 -10.588775 -379.73245 0 720300 -379.73246 -379.73246 0.35161566 -3.4049932 -4.2669432 8.7267834 -379.73246 0 720400 -379.73246 -379.73246 -0.25033201 -0.26498639 -0.61188137 0.12587174 -379.73246 0 720500 -379.73246 -379.73246 -0.025483831 0.023244779 0.019364541 -0.11906081 -379.73246 0 720600 -379.73246 -379.73246 -0.00041427306 -0.00049878197 -0.00039550783 -0.00034852939 -379.73246 0 720700 -379.73246 -379.73246 3.955716e-07 5.3371725e-07 2.4409102e-07 4.0890653e-07 -379.73246 0 720759 -379.73246 -379.73246 6.137589e-10 -1.2257897e-08 -1.2098033e-08 2.6197207e-08 -379.73246 0 Loop time of 5.55574 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 = -379.732217668 -379.732458317 -379.732458317 Force two-norm initial, final = 0.701089 5.49458e-11 Force max component initial, final = 0.503643 2.30992e-11 Final line search alpha, max atom move = 1 2.30992e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5465 | 4.5465 | 4.5465 | 0.0 | 81.83 Neigh | 0.26369 | 0.26369 | 0.26369 | 0.0 | 4.75 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 3.01 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.02 Other | | 0.5766 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 720759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720759 -379.70695 -379.70695 92.264786 532.62301 -536.37116 280.54251 -379.70695 0 720800 -379.70729 -379.70729 -33.494018 -25.736614 -20.052835 -54.692605 -379.70729 0 720900 -379.70733 -379.70733 -2.6669186 -8.2565757 -13.226423 13.482243 -379.70733 0 721000 -379.70733 -379.70733 0.075502777 -0.46214516 0.26838886 0.42026462 -379.70733 0 721100 -379.70733 -379.70733 -4.2582161e-05 -0.0010861874 0.00075174847 0.00020669243 -379.70733 0 721200 -379.70733 -379.70733 1.0006389e-05 4.1245804e-06 1.2847529e-05 1.3047056e-05 -379.70733 0 721300 -379.70733 -379.70733 -7.7814954e-10 8.8551622e-09 -2.6175805e-09 -8.5720304e-09 -379.70733 0 721344 -379.70733 -379.70733 6.5749572e-09 1.2760019e-08 2.2915146e-09 4.6733384e-09 -379.70733 0 Loop time of 5.33349 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.706947661 -379.707330706 -379.707330706 Force two-norm initial, final = 0.714759 1.35526e-11 Force max component initial, final = 0.472932 1.12484e-11 Final line search alpha, max atom move = 1 1.12484e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1398 | 4.1398 | 4.1398 | 0.0 | 77.62 Neigh | 0.54054 | 0.54054 | 0.54054 | 0.0 | 10.13 Comm | 0.20096 | 0.20096 | 0.20096 | 0.0 | 3.77 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.02 Other | | 0.4507 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 112 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 : 721344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721344 -379.64461 -379.64461 135.24111 339.15609 -532.17795 598.7452 -379.64461 0 721400 -379.64584 -379.64584 -4.0032078 0.81594609 7.3456123 -20.171182 -379.64584 0 721500 -379.64592 -379.64592 -1.5953414 -12.03354 4.1802527 3.0672627 -379.64592 0 721600 -379.64592 -379.64592 3.2144833 0.06806587 4.1820642 5.3933199 -379.64592 0 721700 -379.64592 -379.64592 -0.04709037 0.37588839 -0.30925736 -0.20790214 -379.64592 0 721800 -379.64592 -379.64592 -0.0048208957 -0.0192522 0.14597691 -0.14118739 -379.64592 0 721900 -379.64592 -379.64592 -0.00025552693 0.00043832075 -0.003305893 0.0021009915 -379.64592 0 722000 -379.64592 -379.64592 8.160238e-07 -4.2643303e-05 2.3201609e-05 2.1889765e-05 -379.64592 0 722100 -379.64592 -379.64592 -5.5335275e-07 -2.3169398e-06 1.3954507e-06 -7.3856913e-07 -379.64592 0 722141 -379.64592 -379.64592 1.4341364e-09 3.1743455e-10 4.6281597e-11 3.9386931e-09 -379.64592 0 Loop time of 7.25919 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.644606631 -379.645919791 -379.645919791 Force two-norm initial, final = 0.785488 6.47851e-12 Force max component initial, final = 0.527965 3.47267e-12 Final line search alpha, max atom move = 1 3.47267e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6467 | 5.6467 | 5.6467 | 0.0 | 77.79 Neigh | 0.7088 | 0.7088 | 0.7088 | 0.0 | 9.76 Comm | 0.24767 | 0.24767 | 0.24767 | 0.0 | 3.41 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.03 Other | | 0.6538 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 153 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 : 722141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722141 -379.54519 -379.54519 228.60515 215.76372 -468.75765 938.80937 -379.54519 0 722200 -379.54797 -379.54797 -16.538274 -3.7604099 -52.682526 6.8281141 -379.54797 0 722300 -379.54812 -379.54812 -14.000642 -19.056678 -11.48547 -11.459779 -379.54812 0 722400 -379.54812 -379.54812 -0.85802725 -0.98339256 -1.054898 -0.53579122 -379.54812 0 722500 -379.54812 -379.54812 0.84034449 -0.095248898 1.9717445 0.6445379 -379.54812 0 722600 -379.54812 -379.54812 0.013285957 0.040305325 0.01063483 -0.011082283 -379.54812 0 722699 -379.54812 -379.54812 -0.010638114 -0.0090004302 -0.015685753 -0.0072281585 -379.54812 0 Loop time of 5.16038 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.545186931 -379.548122005 -379.548122005 Force two-norm initial, final = 0.981401 1.97841e-05 Force max component initial, final = 0.827912 1.38384e-05 Final line search alpha, max atom move = 1 1.38384e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.363 | 4.363 | 4.363 | 0.0 | 84.55 Neigh | 0.4622 | 0.4622 | 0.4622 | 0.0 | 8.96 Comm | 0.1356 | 0.1356 | 0.1356 | 0.0 | 2.63 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.02 Other | | 0.1982 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722699 -379.41302 -379.41302 246.05054 -30.642938 -421.29936 1190.0939 -379.41302 0 722700 -379.41335 -379.41335 -192.19781 -139.36038 -208.68374 -228.54931 -379.41335 0 722800 -379.4177 -379.4177 -6.9259072 -7.3533318 1.9229314 -15.347321 -379.4177 0 722900 -379.41777 -379.41777 -1.9032355 -1.8935333 -2.5226691 -1.293504 -379.41777 0 723000 -379.41777 -379.41777 0.029213813 0.031399258 0.071411218 -0.015169038 -379.41777 0 723100 -379.41777 -379.41777 0.066557241 0.080715448 0.040350757 0.078605518 -379.41777 0 723119 -379.41777 -379.41777 -0.003771216 0.0114007 -0.013775875 -0.0089384728 -379.41777 0 Loop time of 4.20192 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.41302095 -379.417770598 -379.417770598 Force two-norm initial, final = 1.16709 1.77215e-05 Force max component initial, final = 1.0497 1.2155e-05 Final line search alpha, max atom move = 1 1.2155e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8515 | 2.8515 | 2.8515 | 0.0 | 67.86 Neigh | 0.74024 | 0.74024 | 0.74024 | 0.0 | 17.62 Comm | 0.18337 | 0.18337 | 0.18337 | 0.0 | 4.36 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.02 Other | | 0.4257 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 161 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723119 -379.25586 -379.25586 298.73883 -192.16835 -351.41922 1439.8041 -379.25586 0 723200 -379.26243 -379.26243 67.788501 146.02404 108.64473 -51.303265 -379.26243 0 723300 -379.26254 -379.26254 -2.073523 -12.589652 -1.3067195 7.6758024 -379.26254 0 723400 -379.26254 -379.26254 2.1135378 1.4465342 2.7056419 2.1884373 -379.26254 0 723500 -379.26254 -379.26254 -0.76320726 0.49958517 -1.6078438 -1.1813631 -379.26254 0 723600 -379.26254 -379.26254 0.11210611 -0.070463446 0.39325775 0.013524032 -379.26254 0 723700 -379.26254 -379.26254 -0.031056713 -0.11699258 0.093574008 -0.06975157 -379.26254 0 723800 -379.26254 -379.26254 -0.013888517 -0.0028817029 -0.068026908 0.029243061 -379.26254 0 723900 -379.26254 -379.26254 -0.0039108943 -0.0045285915 -0.026530705 0.019326614 -379.26254 0 724000 -379.26254 -379.26254 2.3420082e-06 -2.4473148e-05 -1.5573822e-05 4.7072995e-05 -379.26254 0 724100 -379.26254 -379.26254 7.4672126e-07 4.828367e-06 -2.4063039e-06 -1.8189933e-07 -379.26254 0 724122 -379.26254 -379.26254 -6.9081369e-09 -2.6272501e-08 5.3010718e-08 -4.7462628e-08 -379.26254 0 Loop time of 8.6848 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.255863123 -379.262543521 -379.262543521 Force two-norm initial, final = 1.38256 2.1568e-10 Force max component initial, final = 1.2702 4.67818e-11 Final line search alpha, max atom move = 1 4.67818e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0465 | 7.0465 | 7.0465 | 0.0 | 81.14 Neigh | 0.43902 | 0.43902 | 0.43902 | 0.0 | 5.06 Comm | 0.4085 | 0.4085 | 0.4085 | 0.0 | 4.70 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.02 Other | | 0.7883 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 724122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724122 -379.08495 -379.08495 449.51851 -280.378 -183.27416 1812.2077 -379.08495 0 724200 -379.09369 -379.09369 29.2649 24.301807 4.4622323 59.030659 -379.09369 0 724300 -379.0939 -379.0939 -9.700908 -6.0249692 -10.793123 -12.284631 -379.0939 0 724400 -379.09392 -379.09392 -0.91970374 -4.5215922 -3.2614114 5.0238923 -379.09392 0 724500 -379.09392 -379.09392 0.4967244 2.4501039 1.3418169 -2.3017476 -379.09392 0 724600 -379.09392 -379.09392 0.043710436 0.12650667 0.08312757 -0.078502929 -379.09392 0 724700 -379.09392 -379.09392 0.0052572257 0.024446712 0.0013641086 -0.010039144 -379.09392 0 724800 -379.09392 -379.09392 0.00016149256 0.00089957961 -0.00029078266 -0.00012431926 -379.09392 0 724854 -379.09392 -379.09392 -3.9713769e-07 -2.3587427e-05 6.1884987e-05 -3.9488973e-05 -379.09392 0 Loop time of 6.67094 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.084954079 -379.093918788 -379.093918788 Force two-norm initial, final = 1.69265 8.06989e-08 Force max component initial, final = 1.59915 5.4629e-08 Final line search alpha, max atom move = 1 5.4629e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8266 | 4.8266 | 4.8266 | 0.0 | 72.35 Neigh | 0.64383 | 0.64383 | 0.64383 | 0.0 | 9.65 Comm | 0.24307 | 0.24307 | 0.24307 | 0.0 | 3.64 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 0.02 Other | | 0.9556 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 142 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 : 724854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724854 -378.91252 -378.91252 388.24743 -334.23894 -229.83762 1728.8189 -378.91252 0 724900 -378.9213 -378.9213 91.219956 28.000561 98.98822 146.67109 -378.9213 0 725000 -378.92188 -378.92188 -28.242652 -22.54684 -45.704305 -16.47681 -378.92188 0 725100 -378.92192 -378.92192 -0.16467138 1.8284657 0.55635288 -2.8788327 -378.92192 0 725200 -378.92192 -378.92192 0.0083945124 0.0041959289 0.14898246 -0.12799486 -378.92192 0 725300 -378.92192 -378.92192 0.00054003351 -0.0012383638 -0.00079600686 0.0036544712 -378.92192 0 725337 -378.92192 -378.92192 0.0029279007 2.7412453e-05 0.0030415982 0.0057146915 -378.92192 0 Loop time of 4.769 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.912515746 -378.921922326 -378.921922326 Force two-norm initial, final = 1.6386 6.92261e-06 Force max component initial, final = 1.52616 5.0437e-06 Final line search alpha, max atom move = 1 5.0437e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4252 | 3.4252 | 3.4252 | 0.0 | 71.82 Neigh | 0.65823 | 0.65823 | 0.65823 | 0.0 | 13.80 Comm | 0.29337 | 0.29337 | 0.29337 | 0.0 | 6.15 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.02 Other | | 0.3909 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 169 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 : 725337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725337 -378.74616 -378.74616 380.25943 -390.01184 -175.91492 1706.7051 -378.74616 0 725400 -378.75416 -378.75416 64.180683 84.648471 -26.74518 134.63876 -378.75416 0 725500 -378.75442 -378.75442 -10.066491 -15.153188 -20.257378 5.2110951 -378.75442 0 725600 -378.75443 -378.75443 -4.9868979 -7.8034479 -2.2177974 -4.9394484 -378.75443 0 725700 -378.75443 -378.75443 0.089756361 -0.021660293 1.1526241 -0.86169473 -378.75443 0 725800 -378.75443 -378.75443 0.0030866463 -0.040906069 0.009526679 0.040639329 -378.75443 0 725856 -378.75443 -378.75443 0.00017471266 -7.5244566e-05 -0.00027886906 0.00087825161 -378.75443 0 Loop time of 4.93659 on 1 procs for 519 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 = -378.746158007 -378.75443366 -378.75443366 Force two-norm initial, final = 1.62268 7.96647e-06 Force max component initial, final = 1.50722 1.54242e-06 Final line search alpha, max atom move = 1 1.54242e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7378 | 3.7378 | 3.7378 | 0.0 | 75.72 Neigh | 0.60205 | 0.60205 | 0.60205 | 0.0 | 12.20 Comm | 0.1835 | 0.1835 | 0.1835 | 0.0 | 3.72 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.02 Other | | 0.4119 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 146 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 : 725856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725856 -378.73273 -378.73273 42.744968 -1.321958 -71.761789 201.31865 -378.73273 0 725900 -378.73285 -378.73285 3.2648874 5.2333836 4.9773205 -0.41604195 -378.73285 0 726000 -378.73285 -378.73285 0.031213056 0.1815911 -0.16985999 0.081908061 -378.73285 0 726100 -378.73285 -378.73285 0.10844214 -0.07468954 0.22259515 0.17742081 -378.73285 0 726200 -378.73285 -378.73285 -0.00082647775 -0.002404672 0.00019163307 -0.00026639433 -378.73285 0 726300 -378.73285 -378.73285 2.8587903e-07 5.0134103e-07 7.254225e-07 -3.6912644e-07 -378.73285 0 726400 -378.73285 -378.73285 1.1968504e-09 2.4429596e-09 3.1499612e-11 1.116092e-09 -378.73285 0 726500 -378.73285 -378.73285 -6.2709021e-09 -1.9619449e-08 -3.3905262e-09 4.1972693e-09 -378.73285 0 726570 -378.73285 -378.73285 1.1801345e-09 3.9270838e-10 2.7531548e-09 3.945404e-10 -378.73285 0 Loop time of 5.97657 on 1 procs for 714 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 = -378.732732487 -378.73285216 -378.73285216 Force two-norm initial, final = 0.196702 3.18836e-12 Force max component initial, final = 0.177848 2.43234e-12 Final line search alpha, max atom move = 1 2.43234e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9562 | 4.9562 | 4.9562 | 0.0 | 82.93 Neigh | 0.17308 | 0.17308 | 0.17308 | 0.0 | 2.90 Comm | 0.16948 | 0.16948 | 0.16948 | 0.0 | 2.84 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.676 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726570 -378.56606 -378.56606 319.95025 -488.12311 -144.26828 1592.2422 -378.56606 0 726600 -378.57269 -378.57269 -69.349537 12.440166 262.9476 -483.43638 -378.57269 0 726700 -378.57326 -378.57326 -10.226 -2.4104257 9.2222345 -37.489807 -378.57326 0 726800 -378.57328 -378.57328 -0.11148843 -0.15159571 -0.21440356 0.031533987 -378.57328 0 726900 -378.57328 -378.57328 0.19524461 0.13362827 -0.48378903 0.9358946 -378.57328 0 727000 -378.57328 -378.57328 -0.065203873 -0.29821897 -0.087188368 0.18979572 -378.57328 0 727100 -378.57328 -378.57328 -0.062764075 -0.26864909 -0.20024355 0.28060041 -378.57328 0 727200 -378.57328 -378.57328 0.019557674 0.047360047 0.028045481 -0.016732507 -378.57328 0 727300 -378.57328 -378.57328 0.00086991087 0.015143232 -0.0060979944 -0.0064355052 -378.57328 0 727349 -378.57328 -378.57328 -2.2528732e-05 -2.5123665e-05 -0.00028461819 0.00024215565 -378.57328 0 Loop time of 6.88213 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.566062207 -378.573277557 -378.573277557 Force two-norm initial, final = 1.54147 2.31551e-06 Force max component initial, final = 1.40667 4.51879e-07 Final line search alpha, max atom move = 1 4.51879e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7289 | 5.7289 | 5.7289 | 0.0 | 83.24 Neigh | 0.42152 | 0.42152 | 0.42152 | 0.0 | 6.12 Comm | 0.16215 | 0.16215 | 0.16215 | 0.0 | 2.36 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.26 Other | | 0.5513 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 116 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 : 727349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727349 -378.42377 -378.42377 455.39135 -329.04045 96.914589 1598.2999 -378.42377 0 727400 -378.43007 -378.43007 -29.518287 -85.520617 48.546918 -51.581162 -378.43007 0 727500 -378.43038 -378.43038 -59.092997 -51.920668 -101.86164 -23.496682 -378.43038 0 727600 -378.43041 -378.43041 -2.1501378 -5.0918834 -2.5899772 1.2314472 -378.43041 0 727700 -378.43042 -378.43042 -1.3091391 -1.2215713 -1.4513134 -1.2545326 -378.43042 0 727800 -378.43042 -378.43042 -1.1476168 -2.6881457 0.47355002 -1.2282546 -378.43042 0 727900 -378.43042 -378.43042 -0.32635058 -0.6740178 -0.32157081 0.01653687 -378.43042 0 728000 -378.43042 -378.43042 0.060030015 0.1936058 -0.025374145 0.011858387 -378.43042 0 728100 -378.43042 -378.43042 0.0012488141 0.0057572092 -0.0015210978 -0.0004896693 -378.43042 0 728200 -378.43042 -378.43042 3.5319582e-06 2.4771904e-05 -2.6037065e-05 1.1861035e-05 -378.43042 0 728213 -378.43042 -378.43042 -1.0930963e-07 6.7428689e-08 4.5682109e-07 -8.5217867e-07 -378.43042 0 Loop time of 7.88542 on 1 procs for 864 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.423774367 -378.430417315 -378.430417315 Force two-norm initial, final = 1.50277 4.71195e-09 Force max component initial, final = 1.41245 1.08159e-09 Final line search alpha, max atom move = 1 1.08159e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5676 | 5.5676 | 5.5676 | 0.0 | 70.61 Neigh | 0.67463 | 0.67463 | 0.67463 | 0.0 | 8.56 Comm | 0.3868 | 0.3868 | 0.3868 | 0.0 | 4.91 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.02 Other | | 1.254 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 172 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 : 728213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728213 -378.30453 -378.30453 409.59785 -220.85259 44.628206 1405.0179 -378.30453 0 728300 -378.30945 -378.30945 22.800032 26.041745 14.187675 28.170675 -378.30945 0 728400 -378.30959 -378.30959 10.887795 5.2443094 7.8962354 19.522841 -378.30959 0 728500 -378.30959 -378.30959 -1.1072116 -1.7113943 -1.3510464 -0.25919396 -378.30959 0 728600 -378.30959 -378.30959 -0.1200715 0.42391729 -0.40617991 -0.37795188 -378.30959 0 728700 -378.30959 -378.30959 -0.01835015 0.0034875429 -0.029175903 -0.02936209 -378.30959 0 728800 -378.30959 -378.30959 -0.0017163886 -0.00068465856 -0.0041810514 -0.00028345579 -378.30959 0 728811 -378.30959 -378.30959 0.0018667071 -0.0033663951 0.0037391795 0.0052273367 -378.30959 0 Loop time of 5.35085 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.304529779 -378.309594006 -378.309594006 Force two-norm initial, final = 1.30821 6.43354e-06 Force max component initial, final = 1.24215 4.62132e-06 Final line search alpha, max atom move = 1 4.62132e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1448 | 4.1448 | 4.1448 | 0.0 | 77.46 Neigh | 0.37435 | 0.37435 | 0.37435 | 0.0 | 7.00 Comm | 0.28663 | 0.28663 | 0.28663 | 0.0 | 5.36 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0177 | 0.0177 | 0.0177 | 0.0 | 0.33 Other | | 0.5271 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 93 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 : 728811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728811 -378.20775 -378.20775 198.1473 -376.28224 -68.154463 1038.8786 -378.20775 0 728900 -378.21084 -378.21084 29.579225 37.2531 32.308489 19.176086 -378.21084 0 729000 -378.21086 -378.21086 0.48009674 3.296411 -0.49290665 -1.3632141 -378.21086 0 729100 -378.21086 -378.21086 -0.63218667 -0.88711358 -0.65148522 -0.35796122 -378.21086 0 729200 -378.21086 -378.21086 0.116029 0.34361512 -0.05319855 0.057670439 -378.21086 0 729300 -378.21086 -378.21086 -0.00039144719 -0.00019807632 -0.00030488102 -0.00067138424 -378.21086 0 729400 -378.21086 -378.21086 -0.00047766955 -0.00062224539 -0.00071542221 -9.5341046e-05 -378.21086 0 729500 -378.21086 -378.21086 3.1428441e-07 -2.134782e-06 -9.2988485e-07 4.0075201e-06 -378.21086 0 729600 -378.21086 -378.21086 1.5261754e-08 4.499922e-09 1.7853579e-08 2.3431762e-08 -378.21086 0 729700 -378.21086 -378.21086 -2.3491924e-10 -3.0725915e-09 1.1417307e-08 -9.0494733e-09 -378.21086 0 729705 -378.21086 -378.21086 2.0756834e-08 -7.5642991e-09 2.3539029e-08 4.6295772e-08 -378.21086 0 Loop time of 7.64099 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.207747253 -378.210864052 -378.210864052 Force two-norm initial, final = 1.01835 4.67182e-11 Force max component initial, final = 0.918795 4.09415e-11 Final line search alpha, max atom move = 1 4.09415e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3352 | 6.3352 | 6.3352 | 0.0 | 82.91 Neigh | 0.27386 | 0.27386 | 0.27386 | 0.0 | 3.58 Comm | 0.27161 | 0.27161 | 0.27161 | 0.0 | 3.55 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 0.03 Other | | 0.7579 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 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 : 729705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729705 -378.13357 -378.13357 151.24555 -293.53533 -50.893648 798.16562 -378.13357 0 729800 -378.13554 -378.13554 31.390093 31.780559 14.375547 48.014173 -378.13554 0 729900 -378.13559 -378.13559 -4.3031097 -6.1402565 -3.2214578 -3.5476148 -378.13559 0 730000 -378.1356 -378.1356 0.068322657 2.0148805 0.66384016 -2.4737527 -378.1356 0 730100 -378.1356 -378.1356 0.14146482 0.17681868 0.0050108968 0.24256487 -378.1356 0 730200 -378.1356 -378.1356 0.063827385 0.047222213 -0.053928679 0.19818862 -378.1356 0 730300 -378.1356 -378.1356 0.025529097 0.05102914 0.033846436 -0.0082882853 -378.1356 0 730400 -378.1356 -378.1356 -0.0065593396 -0.0019016056 -0.0024726116 -0.015303801 -378.1356 0 730500 -378.1356 -378.1356 2.3869757e-06 2.6734947e-06 2.6051225e-06 1.8823099e-06 -378.1356 0 730516 -378.1356 -378.1356 2.2320565e-07 2.9785361e-07 -1.0123563e-06 1.3841197e-06 -378.1356 0 Loop time of 7.19759 on 1 procs for 811 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.133567395 -378.13559698 -378.13559698 Force two-norm initial, final = 0.78354 1.54823e-09 Force max component initial, final = 0.70609 1.22439e-09 Final line search alpha, max atom move = 1 1.22439e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6322 | 5.6322 | 5.6322 | 0.0 | 78.25 Neigh | 0.52881 | 0.52881 | 0.52881 | 0.0 | 7.35 Comm | 0.29998 | 0.29998 | 0.29998 | 0.0 | 4.17 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.03 Other | | 0.7344 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 122 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 : 730516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730516 -378.08388 -378.08388 101.31928 -200.41074 -36.852164 541.22075 -378.08388 0 730600 -378.08478 -378.08478 -9.2647132 -3.6960439 -14.176846 -9.9212494 -378.08478 0 730700 -378.08481 -378.08481 -3.4951795 -7.2228841 9.8395521 -13.102207 -378.08481 0 730800 -378.08482 -378.08482 -0.29576915 -1.9269825 1.5415916 -0.50191644 -378.08482 0 730900 -378.08482 -378.08482 0.10409801 -0.33836495 -0.16479543 0.81545441 -378.08482 0 731000 -378.08482 -378.08482 0.046081563 0.027960232 0.17309564 -0.062811183 -378.08482 0 731100 -378.08482 -378.08482 0.021644967 0.029250399 0.035950994 -0.00026649214 -378.08482 0 731200 -378.08482 -378.08482 0.0084301758 0.013239593 0.0052433008 0.0068076331 -378.08482 0 731300 -378.08482 -378.08482 2.1109899e-06 -2.0852514e-06 -2.713367e-06 1.1131588e-05 -378.08482 0 731400 -378.08482 -378.08482 -2.8332541e-08 -2.2605607e-08 -3.6055252e-08 -2.6336764e-08 -378.08482 0 731410 -378.08482 -378.08482 -1.3994263e-08 -2.4238845e-08 -3.3695179e-09 -1.4374428e-08 -378.08482 0 Loop time of 7.68547 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.083883212 -378.084819321 -378.084819321 Force two-norm initial, final = 0.532023 4.56582e-11 Force max component initial, final = 0.478908 2.14529e-11 Final line search alpha, max atom move = 1 2.14529e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3538 | 6.3538 | 6.3538 | 0.0 | 82.67 Neigh | 0.39372 | 0.39372 | 0.39372 | 0.0 | 5.12 Comm | 0.16696 | 0.16696 | 0.16696 | 0.0 | 2.17 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.03 Other | | 0.7686 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 731410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731410 -378.05775 -378.05775 77.147308 -101.39163 -19.990053 352.8236 -378.05775 0 731500 -378.05803 -378.05803 2.5238264 3.7826139 1.6918787 2.0969865 -378.05803 0 731600 -378.05803 -378.05803 -0.28260056 -1.29117 -0.25418119 0.69754955 -378.05803 0 731700 -378.05803 -378.05803 -0.0046087764 0.070401159 -0.0085654842 -0.075662004 -378.05803 0 731759 -378.05803 -378.05803 8.0978017e-05 0.00045820019 8.875961e-05 -0.00030402575 -378.05803 0 Loop time of 3.09334 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.057754876 -378.05803 -378.05803 Force two-norm initial, final = 0.334609 6.0068e-07 Force max component initial, final = 0.312248 4.05551e-07 Final line search alpha, max atom move = 1 4.05551e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4777 | 2.4777 | 2.4777 | 0.0 | 80.10 Neigh | 0.21023 | 0.21023 | 0.21023 | 0.0 | 6.80 Comm | 0.12379 | 0.12379 | 0.12379 | 0.0 | 4.00 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.03 Other | | 0.2807 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731759 -378.05561 -378.05561 4.9778479 -6.2707743 -4.4094344 25.613752 -378.05561 0 731800 -378.05562 -378.05562 -0.99080669 -0.46119995 -2.4374602 -0.073759887 -378.05562 0 731900 -378.05563 -378.05563 2.9549922 5.6990407 -0.51444674 3.6803827 -378.05563 0 732000 -378.05563 -378.05563 -0.020678757 -0.1636344 -0.071459394 0.17305753 -378.05563 0 732100 -378.05563 -378.05563 -0.024139672 -0.049624548 -0.099582701 0.076788235 -378.05563 0 732200 -378.05563 -378.05563 0.12181121 0.10622151 0.076099671 0.18311246 -378.05563 0 732300 -378.05563 -378.05563 0.0024138352 -0.0040903288 0.0048627984 0.006469036 -378.05563 0 732335 -378.05563 -378.05563 0.00011074275 0.00027096803 0.00021336301 -0.00015210278 -378.05563 0 Loop time of 4.71533 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 = -378.055609702 -378.055625873 -378.055625873 Force two-norm initial, final = 0.0311964 1.32372e-06 Force max component initial, final = 0.0226698 2.55806e-07 Final line search alpha, max atom move = 1 2.55806e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.047 | 4.047 | 4.047 | 0.0 | 85.83 Neigh | 0.021236 | 0.021236 | 0.021236 | 0.0 | 0.45 Comm | 0.14434 | 0.14434 | 0.14434 | 0.0 | 3.06 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.03 Other | | 0.5012 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732335 -378.07768 -378.07768 -43.533173 95.300517 6.7765313 -232.67657 -378.07768 0 732400 -378.07792 -378.07792 -2.3496378 -1.5913813 -2.2069566 -3.2505755 -378.07792 0 732500 -378.07793 -378.07793 -3.6017919 -2.832826 0.1819608 -8.1545106 -378.07793 0 732600 -378.07793 -378.07793 -0.064715905 0.13621237 -0.0071955178 -0.32316457 -378.07793 0 732700 -378.07793 -378.07793 0.69299171 0.6628043 0.9327944 0.48337642 -378.07793 0 732800 -378.07793 -378.07793 0.052207933 0.11121152 -0.099748387 0.14516067 -378.07793 0 732900 -378.07793 -378.07793 0.0032418801 -0.043136586 0.018491398 0.034370828 -378.07793 0 733000 -378.07793 -378.07793 0.00014623063 0.0018005228 -0.0051291222 0.0037672913 -378.07793 0 733008 -378.07793 -378.07793 -0.00016618932 -0.0018201377 0.00023994166 0.0010816281 -378.07793 0 Loop time of 5.72468 on 1 procs for 673 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.077677507 -378.077930496 -378.077930496 Force two-norm initial, final = 0.232115 3.30973e-06 Force max component initial, final = 0.205935 1.61075e-06 Final line search alpha, max atom move = 1 1.61075e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9562 | 4.9562 | 4.9562 | 0.0 | 86.58 Neigh | 0.19221 | 0.19221 | 0.19221 | 0.0 | 3.36 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 2.02 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.02 Other | | 0.4588 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733008 -378.12389 -378.12389 -114.39368 190.13306 18.769774 -552.08387 -378.12389 0 733100 -378.12463 -378.12463 6.744378 5.2367999 7.7661314 7.2302027 -378.12463 0 733200 -378.12463 -378.12463 0.34959767 0.010010733 0.24955522 0.78922704 -378.12463 0 733300 -378.12463 -378.12463 0.0003110444 0.0014460277 -0.006501786 0.0059888916 -378.12463 0 733400 -378.12463 -378.12463 0.0001064586 5.9341584e-05 0.0001597327 0.00010030152 -378.12463 0 733500 -378.12463 -378.12463 6.6360207e-08 -2.6748484e-07 -3.2386975e-07 7.9043521e-07 -378.12463 0 733559 -378.12463 -378.12463 -6.9559071e-09 -1.8369878e-09 -1.6070622e-08 -2.9601112e-09 -378.12463 0 Loop time of 4.79558 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.123894032 -378.124634871 -378.124634871 Force two-norm initial, final = 0.533019 1.49751e-11 Force max component initial, final = 0.48859 1.42211e-11 Final line search alpha, max atom move = 1 1.42211e-11 Iterations, force evaluations = 551 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0177 | 4.0177 | 4.0177 | 0.0 | 83.78 Neigh | 0.27014 | 0.27014 | 0.27014 | 0.0 | 5.63 Comm | 0.17962 | 0.17962 | 0.17962 | 0.0 | 3.75 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.017419 | 0.017419 | 0.017419 | 0.0 | 0.36 Other | | 0.3105 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 733559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733559 -378.19454 -378.19454 -185.97248 130.26564 27.824866 -716.00795 -378.19454 0 733600 -378.19617 -378.19617 -17.75229 -34.296097 11.241563 -30.202336 -378.19617 0 733700 -378.19629 -378.19629 0.2546835 0.093370331 1.1172988 -0.44661863 -378.19629 0 733800 -378.1963 -378.1963 -4.4715578 -3.5776305 -8.7516875 -1.0853555 -378.1963 0 733900 -378.1963 -378.1963 0.0256478 -0.09766195 0.21337257 -0.038767222 -378.1963 0 734000 -378.1963 -378.1963 0.00067425172 9.097517e-05 0.0002435163 0.0016882637 -378.1963 0 734100 -378.1963 -378.1963 0.00010604711 0.00014107289 0.00010058795 7.64805e-05 -378.1963 0 734200 -378.1963 -378.1963 -4.386165e-08 -8.2796669e-08 5.2257766e-08 -1.0104605e-07 -378.1963 0 734263 -378.1963 -378.1963 -1.8265844e-09 4.6119201e-08 -1.4698239e-08 -3.6900716e-08 -378.1963 0 Loop time of 6.21013 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 = -378.194537734 -378.196301768 -378.196301768 Force two-norm initial, final = 0.674076 5.4319e-11 Force max component initial, final = 0.633586 4.07993e-11 Final line search alpha, max atom move = 1 4.07993e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.947 | 4.947 | 4.947 | 0.0 | 79.66 Neigh | 0.47301 | 0.47301 | 0.47301 | 0.0 | 7.62 Comm | 0.25536 | 0.25536 | 0.25536 | 0.0 | 4.11 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.02 Other | | 0.533 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 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 : 734263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734263 -378.29025 -378.29025 -234.57921 199.41702 45.363983 -948.51862 -378.29025 0 734300 -378.29283 -378.29283 60.751783 -42.400543 71.753588 152.9023 -378.29283 0 734400 -378.2931 -378.2931 -4.1471281 -5.3048918 -2.3626344 -4.7738582 -378.2931 0 734500 -378.29311 -378.29311 -2.3477276 -2.141216 -9.815557 4.9135902 -378.29311 0 734600 -378.29311 -378.29311 0.23403547 -0.058657224 0.57099392 0.18976973 -378.29311 0 734700 -378.29311 -378.29311 0.011635889 0.056474874 0.020765488 -0.042332694 -378.29311 0 734800 -378.29311 -378.29311 2.8465189e-05 2.233197e-05 -6.8084778e-05 0.00013114838 -378.29311 0 734900 -378.29311 -378.29311 2.27065e-07 -7.3056936e-07 1.0883181e-07 1.3029326e-06 -378.29311 0 734916 -378.29311 -378.29311 9.9756086e-07 2.0349571e-06 3.2649229e-07 6.3123318e-07 -378.29311 0 Loop time of 5.80454 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.290252274 -378.293113687 -378.293113687 Force two-norm initial, final = 0.895948 2.08339e-09 Force max component initial, final = 0.839141 1.79967e-09 Final line search alpha, max atom move = 1 1.79967e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5987 | 4.5987 | 4.5987 | 0.0 | 79.23 Neigh | 0.40067 | 0.40067 | 0.40067 | 0.0 | 6.90 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 2.74 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.03 Other | | 0.6441 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 100 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 : 734916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734916 -378.40912 -378.40912 -254.3911 222.65246 69.987253 -1055.813 -378.40912 0 735000 -378.41297 -378.41297 -1.1515457 -10.529297 -9.7528671 16.827527 -378.41297 0 735100 -378.41311 -378.41311 6.150881 11.279784 8.2325067 -1.0596476 -378.41311 0 735200 -378.41312 -378.41312 1.3976876 -0.15934022 4.5057562 -0.15335315 -378.41312 0 735300 -378.41313 -378.41313 -0.17294542 -0.40040285 -0.47393079 0.35549737 -378.41313 0 735400 -378.41313 -378.41313 0.074686496 0.012009187 0.17138831 0.040661993 -378.41313 0 735500 -378.41313 -378.41313 0.0020360744 -0.0051833786 -0.02456532 0.035856922 -378.41313 0 735600 -378.41313 -378.41313 -0.0004342201 0.00057492241 -0.0024248773 0.00054729457 -378.41313 0 735700 -378.41313 -378.41313 1.0382393e-05 -3.891916e-05 2.9283496e-05 4.0782842e-05 -378.41313 0 735800 -378.41313 -378.41313 -5.5905998e-09 -1.731984e-08 -7.5301329e-08 7.584937e-08 -378.41313 0 735895 -378.41313 -378.41313 7.0827727e-09 8.34362e-09 5.8568339e-09 7.0478641e-09 -378.41313 0 Loop time of 9.20461 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.409124481 -378.413128331 -378.413128331 Force two-norm initial, final = 1.00564 1.53863e-11 Force max component initial, final = 0.933805 7.37644e-12 Final line search alpha, max atom move = 1 7.37644e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3887 | 7.3887 | 7.3887 | 0.0 | 80.27 Neigh | 1.0126 | 1.0126 | 1.0126 | 0.0 | 11.00 Comm | 0.30099 | 0.30099 | 0.30099 | 0.0 | 3.27 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0022418 | 0.0022418 | 0.0022418 | 0.0 | 0.02 Other | | 0.4998 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 248 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735895 -378.54931 -378.54931 -246.44547 350.09819 62.28708 -1151.7217 -378.54931 0 735900 -378.55277 -378.55277 -183.17123 -142.75196 -553.20865 146.44692 -378.55277 0 736000 -378.55452 -378.55452 41.201946 53.045047 41.874801 28.685988 -378.55452 0 736100 -378.55458 -378.55458 24.244643 23.837158 27.780258 21.116514 -378.55458 0 736200 -378.55458 -378.55458 -1.1564664 -1.0735412 -0.81367999 -1.582178 -378.55458 0 736300 -378.55458 -378.55458 0.54052627 0.51322538 1.0290836 0.079269872 -378.55458 0 736400 -378.55458 -378.55458 0.0070241092 0.037632598 -0.0029987794 -0.013561491 -378.55458 0 736500 -378.55458 -378.55458 0.0068621027 0.024551705 0.015442969 -0.019408367 -378.55458 0 736600 -378.55458 -378.55458 4.2139247e-05 -0.0002383636 0.00013863583 0.0002261455 -378.55458 0 736700 -378.55458 -378.55458 3.1664845e-05 6.6925606e-05 2.6585774e-06 2.5410352e-05 -378.55458 0 736794 -378.55458 -378.55458 3.1319262e-08 3.4366367e-08 4.856226e-08 1.1029159e-08 -378.55458 0 Loop time of 8.11226 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.549312757 -378.554580953 -378.554580953 Force two-norm initial, final = 1.12418 6.88552e-11 Force max component initial, final = 1.01831 4.2926e-11 Final line search alpha, max atom move = 1 4.2926e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3506 | 6.3506 | 6.3506 | 0.0 | 78.28 Neigh | 0.66299 | 0.66299 | 0.66299 | 0.0 | 8.17 Comm | 0.27377 | 0.27377 | 0.27377 | 0.0 | 3.37 Output | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.21 Modify | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.22 Other | | 0.7901 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736794 -378.70631 -378.70631 -298.46404 419.91416 89.556133 -1404.8624 -378.70631 0 736800 -378.71032 -378.71032 -408.92901 -228.23559 -1109.4529 110.90152 -378.71032 0 736900 -378.71283 -378.71283 65.711991 86.67519 12.591707 97.869075 -378.71283 0 737000 -378.71292 -378.71292 -2.5724757 -1.0609802 -4.1335546 -2.5228924 -378.71292 0 737100 -378.71293 -378.71293 -13.496218 -14.064714 -11.231298 -15.192641 -378.71293 0 737200 -378.71293 -378.71293 0.51385467 1.4096512 -0.38538769 0.51730052 -378.71293 0 737300 -378.71293 -378.71293 -0.017249135 -0.24830763 0.28071561 -0.08415538 -378.71293 0 737400 -378.71293 -378.71293 0.20913698 -0.24871758 0.11049911 0.7656294 -378.71293 0 737500 -378.71293 -378.71293 0.46894443 0.2055971 0.29075143 0.91048478 -378.71293 0 737600 -378.71293 -378.71293 0.00033244637 0.00096400066 0.00032466754 -0.00029132908 -378.71293 0 737700 -378.71293 -378.71293 0.00021252311 0.00025539925 0.0001711173 0.00021105276 -378.71293 0 737800 -378.71293 -378.71293 1.3155159e-06 6.6517625e-06 -7.8919308e-06 5.186716e-06 -378.71293 0 737900 -378.71293 -378.71293 -1.127397e-06 -6.4992379e-07 5.1432032e-07 -3.2465874e-06 -378.71293 0 738000 -378.71293 -378.71293 -8.0724269e-09 8.675155e-09 -2.9333978e-08 -3.5584575e-09 -378.71293 0 738086 -378.71293 -378.71293 4.6600315e-09 -1.3301269e-09 6.3339891e-09 8.9762323e-09 -378.71293 0 Loop time of 11.4899 on 1 procs for 1292 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.706310871 -378.712932376 -378.712932376 Force two-norm initial, final = 1.35873 1.19115e-11 Force max component initial, final = 1.24173 7.93509e-12 Final line search alpha, max atom move = 1 7.93509e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4302 | 9.4302 | 9.4302 | 0.0 | 82.07 Neigh | 0.81215 | 0.81215 | 0.81215 | 0.0 | 7.07 Comm | 0.32982 | 0.32982 | 0.32982 | 0.0 | 2.87 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.00 Modify | 0.0028255 | 0.0028255 | 0.0028255 | 0.0 | 0.02 Other | | 0.9144 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 204 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738086 -378.87508 -378.87508 -243.60029 442.34926 173.38552 -1346.5356 -378.87508 0 738100 -378.88075 -378.88075 7.5377236 52.35291 105.7667 -135.50644 -378.88075 0 738200 -378.88225 -378.88225 -26.931332 -13.984154 -16.129447 -50.680395 -378.88225 0 738300 -378.88234 -378.88234 4.3039505 0.38417622 5.4025577 7.1251177 -378.88234 0 738400 -378.88234 -378.88234 -0.066793919 -0.52719409 -0.63702822 0.96384055 -378.88234 0 738500 -378.88234 -378.88234 -0.014680571 -0.10190693 -0.1068345 0.16469971 -378.88234 0 738591 -378.88234 -378.88234 0.00026049844 -0.003548142 0.0052157756 -0.00088613834 -378.88234 0 Loop time of 4.94646 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.875084395 -378.882341607 -378.882341607 Force two-norm initial, final = 1.32941 8.87613e-06 Force max component initial, final = 1.18975 4.6071e-06 Final line search alpha, max atom move = 1 4.6071e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7942 | 3.7942 | 3.7942 | 0.0 | 76.71 Neigh | 0.6699 | 0.6699 | 0.6699 | 0.0 | 13.54 Comm | 0.15633 | 0.15633 | 0.15633 | 0.0 | 3.16 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.02 Other | | 0.3247 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 172 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738591 -379.0487 -379.0487 -247.24903 402.33889 222.47949 -1366.5655 -379.0487 0 738600 -379.05366 -379.05366 175.20936 -102.1132 9.6817295 618.05954 -379.05366 0 738700 -379.05618 -379.05618 16.56157 -1.0499828 -8.3875449 59.122238 -379.05618 0 738800 -379.05635 -379.05635 -13.782017 -14.593527 -19.654834 -7.0976886 -379.05635 0 738900 -379.05636 -379.05636 0.010361015 -0.10980723 -0.50770217 0.64859244 -379.05636 0 739000 -379.05636 -379.05636 -0.055363967 0.046658758 -0.077002513 -0.13574815 -379.05636 0 739100 -379.05636 -379.05636 -0.0089244669 -0.0035075502 -0.044845598 0.021579748 -379.05636 0 739200 -379.05636 -379.05636 4.2159393e-05 1.29194e-05 -4.2947354e-05 0.00015650613 -379.05636 0 739253 -379.05636 -379.05636 0.00034085272 -0.00016016168 0.00017583346 0.0010068864 -379.05636 0 Loop time of 6.49209 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.048702834 -379.056355855 -379.056355855 Force two-norm initial, final = 1.34415 9.2041e-07 Force max component initial, final = 1.20705 8.89534e-07 Final line search alpha, max atom move = 1 8.89534e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.725 | 4.725 | 4.725 | 0.0 | 72.78 Neigh | 0.94302 | 0.94302 | 0.94302 | 0.0 | 14.53 Comm | 0.21288 | 0.21288 | 0.21288 | 0.0 | 3.28 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.02 Other | | 0.6095 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 223 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739253 -379.22023 -379.22023 -262.46299 305.94449 232.08674 -1325.4202 -379.22023 0 739300 -379.2272 -379.2272 67.581372 88.03926 108.59726 6.1075974 -379.2272 0 739400 -379.22778 -379.22778 -17.560058 -12.008029 -23.307611 -17.364533 -379.22778 0 739500 -379.2278 -379.2278 -0.42658982 -0.93982629 0.17865822 -0.51860138 -379.2278 0 739600 -379.2278 -379.2278 -0.84339029 -1.639418 -0.48051861 -0.41023423 -379.2278 0 739700 -379.2278 -379.2278 -0.014085568 0.085889472 -0.094381933 -0.033764243 -379.2278 0 739800 -379.2278 -379.2278 -0.0009440422 0.001168278 -0.0043827615 0.00038235685 -379.2278 0 739827 -379.2278 -379.2278 0.0031839011 0.0052733288 0.00065873325 0.0036196414 -379.2278 0 Loop time of 5.6455 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 = -379.220226902 -379.227802255 -379.227802255 Force two-norm initial, final = 1.29016 5.71768e-06 Force max component initial, final = 1.17033 4.6539e-06 Final line search alpha, max atom move = 1 4.6539e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7982 | 3.7982 | 3.7982 | 0.0 | 67.28 Neigh | 0.87258 | 0.87258 | 0.87258 | 0.0 | 15.46 Comm | 0.30776 | 0.30776 | 0.30776 | 0.0 | 5.45 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.017531 | 0.017531 | 0.017531 | 0.0 | 0.31 Other | | 0.6491 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 195 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739827 -379.38059 -379.38059 -213.87015 214.80627 338.55287 -1194.9696 -379.38059 0 739900 -379.38691 -379.38691 91.675178 99.650164 28.009619 147.36575 -379.38691 0 740000 -379.38712 -379.38712 17.463286 27.698656 31.595216 -6.9040137 -379.38712 0 740100 -379.38714 -379.38714 1.6934351 2.8381478 0.12847178 2.1136858 -379.38714 0 740200 -379.38714 -379.38714 -0.17634554 -0.31141671 0.060787403 -0.27840731 -379.38714 0 740300 -379.38714 -379.38714 0.018575395 0.018174324 0.024062219 0.013489642 -379.38714 0 740400 -379.38714 -379.38714 0.00041874531 0.0055371522 -0.0013718324 -0.0029090838 -379.38714 0 740500 -379.38714 -379.38714 -5.3421335e-05 -7.1271941e-05 -0.00010196334 1.2971271e-05 -379.38714 0 740575 -379.38714 -379.38714 3.12587e-07 4.2198048e-07 1.8543526e-07 3.3034525e-07 -379.38714 0 Loop time of 7.14913 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.380590278 -379.387138301 -379.387138301 Force two-norm initial, final = 1.17984 8.91553e-10 Force max component initial, final = 1.05482 3.72336e-10 Final line search alpha, max atom move = 1 3.72336e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2439 | 5.2439 | 5.2439 | 0.0 | 73.35 Neigh | 1.0534 | 1.0534 | 1.0534 | 0.0 | 14.73 Comm | 0.31807 | 0.31807 | 0.31807 | 0.0 | 4.45 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.02 Other | | 0.5318 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 217 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740575 -379.51973 -379.51973 -196.10924 71.516153 346.05689 -1005.9008 -379.51973 0 740600 -379.52371 -379.52371 375.29634 242.16275 401.67745 482.04881 -379.52371 0 740700 -379.52457 -379.52457 -6.5854013 -6.1044966 -7.0525042 -6.5992033 -379.52457 0 740800 -379.52466 -379.52466 -3.3862753 -2.9304975 -2.6443016 -4.5840266 -379.52466 0 740900 -379.52466 -379.52466 -0.71739224 -0.9212331 -0.50423846 -0.72670517 -379.52466 0 741000 -379.52466 -379.52466 -0.83891822 -0.32288888 -2.1662831 -0.02758268 -379.52466 0 741100 -379.52466 -379.52466 -0.042390276 -0.064718335 0.071229552 -0.13368204 -379.52466 0 741200 -379.52466 -379.52466 -0.020348476 -0.018988962 -0.037001839 -0.0050546255 -379.52466 0 741300 -379.52466 -379.52466 0.00039489496 -0.0082097649 0.0042875524 0.0051068974 -379.52466 0 741400 -379.52466 -379.52466 1.3313726e-07 -1.1144319e-06 -1.4082328e-06 2.9220765e-06 -379.52466 0 741454 -379.52466 -379.52466 2.1841461e-10 -1.564233e-09 4.5218917e-09 -2.3024149e-09 -379.52466 0 Loop time of 8.05772 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519730992 -379.524660119 -379.524660119 Force two-norm initial, final = 1.00147 2.04265e-11 Force max component initial, final = 0.8877 4.14872e-12 Final line search alpha, max atom move = 1 4.14872e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4621 | 6.4621 | 6.4621 | 0.0 | 80.20 Neigh | 0.87202 | 0.87202 | 0.87202 | 0.0 | 10.82 Comm | 0.15984 | 0.15984 | 0.15984 | 0.0 | 1.98 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.23 Other | | 0.5451 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 171 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741454 -379.62922 -379.62922 -141.34012 -89.94107 413.67516 -747.75443 -379.62922 0 741500 -379.63191 -379.63191 -63.719393 -47.990001 -34.688203 -108.47998 -379.63191 0 741600 -379.63212 -379.63212 -8.393903 -7.9914426 -6.9492255 -10.241041 -379.63212 0 741700 -379.63215 -379.63215 1.5371709 1.4104072 1.5106225 1.6904831 -379.63215 0 741800 -379.63215 -379.63215 0.61733669 1.0776285 0.41273808 0.36164348 -379.63215 0 741900 -379.63215 -379.63215 -0.068932551 -0.2429719 0.047507973 -0.011333722 -379.63215 0 742000 -379.63215 -379.63215 -0.0021791571 -0.0030587427 -0.0015832258 -0.0018955027 -379.63215 0 742100 -379.63215 -379.63215 -0.00011968572 -0.00014047063 -0.00021472288 -3.8636618e-06 -379.63215 0 742143 -379.63215 -379.63215 5.458326e-05 0.0001083687 9.966727e-06 4.5414357e-05 -379.63215 0 Loop time of 6.8131 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.62921719 -379.632152064 -379.632152064 Force two-norm initial, final = 0.805624 1.62186e-07 Force max component initial, final = 0.65974 9.56038e-08 Final line search alpha, max atom move = 1 9.56038e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2488 | 5.2488 | 5.2488 | 0.0 | 77.04 Neigh | 0.9785 | 0.9785 | 0.9785 | 0.0 | 14.36 Comm | 0.24868 | 0.24868 | 0.24868 | 0.0 | 3.65 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.02 Other | | 0.3351 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 234 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742143 -379.70264 -379.70264 -76.84947 -193.62484 535.72989 -572.65346 -379.70264 0 742200 -379.70405 -379.70405 36.682226 -12.468839 55.107343 67.408173 -379.70405 0 742300 -379.70412 -379.70412 -21.260927 -17.228195 -25.438544 -21.116041 -379.70412 0 742400 -379.70412 -379.70412 -0.61304973 -0.64653179 -0.55264356 -0.63997384 -379.70412 0 742500 -379.70412 -379.70412 -0.010666042 -0.018541744 0.0014322616 -0.014888642 -379.70412 0 742600 -379.70412 -379.70412 0.0001681485 0.00019970258 -0.00026506487 0.00056980781 -379.70412 0 742700 -379.70412 -379.70412 -1.3905721e-06 -9.8476856e-06 -1.8542796e-05 2.4218766e-05 -379.70412 0 742799 -379.70412 -379.70412 1.5183023e-08 3.9408508e-08 -7.2075157e-09 1.3348076e-08 -379.70412 0 Loop time of 5.78147 on 1 procs for 656 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 = -379.702638938 -379.704119016 -379.704119016 Force two-norm initial, final = 0.736601 3.78566e-11 Force max component initial, final = 0.50519 3.47673e-11 Final line search alpha, max atom move = 1 3.47673e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.764 | 4.764 | 4.764 | 0.0 | 82.40 Neigh | 0.41615 | 0.41615 | 0.41615 | 0.0 | 7.20 Comm | 0.22347 | 0.22347 | 0.22347 | 0.0 | 3.87 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.03 Other | | 0.3761 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 742799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742799 -379.74057 -379.74057 102.98296 -156.79716 532.04299 -66.296966 -379.74057 0 742800 -379.74064 -379.74064 -118.8146 -164.32322 -115.95227 -76.168307 -379.74064 0 742900 -379.74094 -379.74094 0.20181286 1.366461 16.382625 -17.143648 -379.74094 0 743000 -379.74095 -379.74095 0.24537561 -1.8539694 0.43744129 2.1526549 -379.74095 0 743100 -379.74095 -379.74095 0.21958622 0.57794671 0.99019563 -0.90938367 -379.74095 0 743200 -379.74095 -379.74095 -0.088071243 -0.11099994 -0.16999816 0.016784365 -379.74095 0 743300 -379.74095 -379.74095 0.0059874358 0.020427213 -0.05204654 0.049581634 -379.74095 0 743400 -379.74095 -379.74095 0.0015068783 0.0023454712 0.0043444526 -0.0021692888 -379.74095 0 743428 -379.74095 -379.74095 -0.0012699295 0.007639589 0.0042705933 -0.015719971 -379.74095 0 Loop time of 5.63726 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 = -379.74056999 -379.740950157 -379.740950157 Force two-norm initial, final = 0.500403 1.68544e-05 Force max component initial, final = 0.469334 1.38687e-05 Final line search alpha, max atom move = 1 1.38687e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3336 | 4.3336 | 4.3336 | 0.0 | 76.87 Neigh | 0.34371 | 0.34371 | 0.34371 | 0.0 | 6.10 Comm | 0.3328 | 0.3328 | 0.3328 | 0.0 | 5.90 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.03 Other | | 0.6254 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743428 -379.74717 -379.74717 82.984598 -373.40022 479.20042 143.15359 -379.74717 0 743500 -379.74732 -379.74732 4.3640111 7.8499179 11.790611 -6.5484961 -379.74732 0 743600 -379.74733 -379.74733 5.7029208 4.8148337 5.9728357 6.3210931 -379.74733 0 743700 -379.74733 -379.74733 0.028671871 0.10243787 -0.025501463 0.0090792098 -379.74733 0 743800 -379.74733 -379.74733 0.0010861477 0.052057412 -0.048046895 -0.00075207421 -379.74733 0 743835 -379.74733 -379.74733 -0.00022450164 -0.00053912813 0.0016339723 -0.001768349 -379.74733 0 Loop time of 3.65036 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.747165995 -379.747334513 -379.747334513 Force two-norm initial, final = 0.550934 2.25964e-06 Force max component initial, final = 0.422714 1.55993e-06 Final line search alpha, max atom move = 1 1.55993e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8787 | 2.8787 | 2.8787 | 0.0 | 78.86 Neigh | 0.26728 | 0.26728 | 0.26728 | 0.0 | 7.32 Comm | 0.14411 | 0.14411 | 0.14411 | 0.0 | 3.95 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.03 Other | | 0.3592 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 743835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743835 -379.7278 -379.7278 -110.04069 -766.27363 505.7322 -69.580644 -379.7278 0 743900 -379.72806 -379.72806 -2.7171481 -1.8771385 -2.8996069 -3.3746989 -379.72806 0 744000 -379.72806 -379.72806 0.49347139 2.1003305 -0.51275991 -0.10715638 -379.72806 0 744100 -379.72806 -379.72806 -0.90132627 -0.3685745 -2.0958189 -0.2395854 -379.72806 0 744200 -379.72806 -379.72806 0.21806431 0.12567658 0.10432995 0.42418639 -379.72806 0 744300 -379.72806 -379.72806 -0.025945547 0.096299256 -0.031432012 -0.14270389 -379.72806 0 744400 -379.72806 -379.72806 -0.0010946017 0.066639979 0.0058843875 -0.075808171 -379.72806 0 744500 -379.72806 -379.72806 -0.012177375 -0.010880238 -0.0046136749 -0.021038213 -379.72806 0 744528 -379.72806 -379.72806 -0.008282563 -0.014419575 -0.01657365 0.0061455365 -379.72806 0 Loop time of 5.69554 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 = -379.727795401 -379.728064804 -379.728064804 Force two-norm initial, final = 0.813699 2.22311e-05 Force max component initial, final = 0.67599 1.46149e-05 Final line search alpha, max atom move = 1 1.46149e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7271 | 4.7271 | 4.7271 | 0.0 | 83.00 Neigh | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.38 Comm | 0.24799 | 0.24799 | 0.24799 | 0.0 | 4.35 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.03 Other | | 0.6973 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 744528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744528 -379.68803 -379.68803 47.165464 -727.57475 527.54007 341.53107 -379.68803 0 744600 -379.68864 -379.68864 -1.8745169 -8.2879956 0.50774584 2.156699 -379.68864 0 744700 -379.68865 -379.68865 0.4642377 1.8483391 -0.24800502 -0.20762093 -379.68865 0 744800 -379.68865 -379.68865 0.26944888 0.82794096 -0.33051942 0.3109251 -379.68865 0 744900 -379.68865 -379.68865 -0.010866121 0.039755926 0.017070539 -0.089424827 -379.68865 0 745000 -379.68865 -379.68865 -0.00092730125 -0.00070608242 -0.001229201 -0.00084662037 -379.68865 0 745100 -379.68865 -379.68865 -0.00016575693 -0.000326054 -5.7538284e-06 -0.00016546297 -379.68865 0 745200 -379.68865 -379.68865 -1.1368299e-06 9.3355975e-08 -2.4035152e-06 -1.1003305e-06 -379.68865 0 745218 -379.68865 -379.68865 -9.3178291e-07 -8.9969285e-07 -9.4415811e-07 -9.5149778e-07 -379.68865 0 Loop time of 5.90418 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.688026902 -379.688654981 -379.688654981 Force two-norm initial, final = 0.854386 2.07437e-09 Force max component initial, final = 0.641798 8.39242e-10 Final line search alpha, max atom move = 1 8.39242e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8488 | 4.8488 | 4.8488 | 0.0 | 82.13 Neigh | 0.24692 | 0.24692 | 0.24692 | 0.0 | 4.18 Comm | 0.18639 | 0.18639 | 0.18639 | 0.0 | 3.16 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.03 Other | | 0.6202 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 745218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745218 -379.63766 -379.63766 -122.17456 -778.61146 407.29914 4.7886464 -379.63766 0 745300 -379.63819 -379.63819 0.091407743 0.055207731 -0.044539817 0.26355531 -379.63819 0 745400 -379.63819 -379.63819 0.3722621 0.096179487 0.20059648 0.82001032 -379.63819 0 745500 -379.63819 -379.63819 -0.18471502 -0.19145573 -0.047588496 -0.31510083 -379.63819 0 745600 -379.63819 -379.63819 0.016513869 0.014309246 0.014548169 0.020684192 -379.63819 0 745700 -379.63819 -379.63819 7.5510349e-05 0.00013049421 6.1728946e-05 3.4307892e-05 -379.63819 0 745714 -379.63819 -379.63819 4.8773211e-06 7.4716772e-06 8.434589e-07 6.3168272e-06 -379.63819 0 Loop time of 4.16184 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 = -379.637662454 -379.638187539 -379.638187539 Force two-norm initial, final = 0.783825 1.34185e-08 Force max component initial, final = 0.686842 6.59295e-09 Final line search alpha, max atom move = 1 6.59295e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4588 | 3.4588 | 3.4588 | 0.0 | 83.11 Neigh | 0.083682 | 0.083682 | 0.083682 | 0.0 | 2.01 Comm | 0.16558 | 0.16558 | 0.16558 | 0.0 | 3.98 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.03 Other | | 0.4525 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 745714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745714 -379.58482 -379.58482 48.223123 -639.82829 380.19722 404.30044 -379.58482 0 745800 -379.58561 -379.58561 -9.3158638 -16.022458 -2.3804323 -9.544701 -379.58561 0 745900 -379.58562 -379.58562 -0.82856059 0.54414203 -2.2628671 -0.76695668 -379.58562 0 746000 -379.58562 -379.58562 0.066781219 -0.017055132 0.014647592 0.2027512 -379.58562 0 746100 -379.58562 -379.58562 -0.01421667 -0.17179976 0.12340034 0.0057494183 -379.58562 0 746172 -379.58562 -379.58562 0.0022852962 0.0069710161 -0.0044759931 0.0043608656 -379.58562 0 Loop time of 4.02103 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 = -379.584819881 -379.585622087 -379.585622087 Force two-norm initial, final = 0.759378 9.7367e-06 Force max component initial, final = 0.564366 6.15104e-06 Final line search alpha, max atom move = 1 6.15104e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4562 | 3.4562 | 3.4562 | 0.0 | 85.95 Neigh | 0.25555 | 0.25555 | 0.25555 | 0.0 | 6.36 Comm | 0.076402 | 0.076402 | 0.076402 | 0.0 | 1.90 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.03 Other | | 0.2317 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746172 -379.53649 -379.53649 41.565577 -454.37529 336.48121 242.59082 -379.53649 0 746200 -379.53709 -379.53709 33.321615 137.9067 -38.158706 0.2168532 -379.53709 0 746300 -379.53719 -379.53719 0.18458764 4.1194111 -5.3891014 1.8234532 -379.53719 0 746400 -379.53719 -379.53719 0.47682638 1.4294834 -1.0313953 1.032391 -379.53719 0 746500 -379.53719 -379.53719 -0.95167496 -0.51366965 -1.5493585 -0.79199669 -379.53719 0 746600 -379.53719 -379.53719 -0.012323802 -0.026926971 -0.023526272 0.013481839 -379.53719 0 746700 -379.53719 -379.53719 -2.6340179e-06 0.00033010187 -0.00023521557 -0.00010278835 -379.53719 0 746800 -379.53719 -379.53719 1.5585229e-05 1.3886465e-05 2.8780761e-05 4.0884624e-06 -379.53719 0 746900 -379.53719 -379.53719 -1.5236225e-07 -4.5841401e-07 -1.4968705e-06 1.4981977e-06 -379.53719 0 747000 -379.53719 -379.53719 -1.9469857e-08 -1.5086704e-08 -3.0175678e-08 -1.3147189e-08 -379.53719 0 747073 -379.53719 -379.53719 2.3909942e-09 6.2758643e-09 1.7815039e-09 -8.8438562e-10 -379.53719 0 Loop time of 7.64526 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.536489492 -379.537192767 -379.537192767 Force two-norm initial, final = 0.55687 8.25494e-12 Force max component initial, final = 0.400801 5.5376e-12 Final line search alpha, max atom move = 1 5.5376e-12 Iterations, force evaluations = 901 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5138 | 6.5138 | 6.5138 | 0.0 | 85.20 Neigh | 0.22597 | 0.22597 | 0.22597 | 0.0 | 2.96 Comm | 0.26231 | 0.26231 | 0.26231 | 0.0 | 3.43 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.03 Other | | 0.6407 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 747073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747073 -379.49873 -379.49873 21.849594 -332.35288 244.32908 153.57258 -379.49873 0 747100 -379.49905 -379.49905 -7.9760001 -11.438129 -19.154192 6.6643212 -379.49905 0 747200 -379.49907 -379.49907 -7.2458624 -18.876146 -3.2557437 0.39430238 -379.49907 0 747300 -379.49907 -379.49907 -0.78015995 -1.6010689 -0.37677417 -0.3626368 -379.49907 0 747400 -379.49907 -379.49907 -0.28328089 -0.098759227 -0.25924386 -0.49183958 -379.49907 0 747500 -379.49907 -379.49907 0.07985504 0.23020119 0.19214676 -0.18278283 -379.49907 0 747600 -379.49907 -379.49907 0.00093309943 -0.0006644453 0.0039200647 -0.0004563211 -379.49907 0 747652 -379.49907 -379.49907 0.00021879098 -0.00060975646 0.00037105071 0.00089507869 -379.49907 0 Loop time of 4.94081 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 = -379.498727771 -379.499073299 -379.499073299 Force two-norm initial, final = 0.400649 1.03262e-06 Force max component initial, final = 0.293192 7.89586e-07 Final line search alpha, max atom move = 1 7.89586e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4066 | 4.4066 | 4.4066 | 0.0 | 89.19 Neigh | 0.083347 | 0.083347 | 0.083347 | 0.0 | 1.69 Comm | 0.097946 | 0.097946 | 0.097946 | 0.0 | 1.98 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.35 Other | | 0.3352 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747652 -379.47371 -379.47371 -1.1994976 -321.99649 157.24252 161.15548 -379.47371 0 747700 -379.47389 -379.47389 -4.6962942 -4.9271101 -7.0133796 -2.148393 -379.47389 0 747800 -379.4739 -379.4739 -0.095638163 0.22403657 -0.22223322 -0.28871784 -379.4739 0 747900 -379.4739 -379.4739 -0.077247101 -0.053542631 -0.053415901 -0.12478277 -379.4739 0 748000 -379.4739 -379.4739 -0.030400679 -0.031764076 -0.029215366 -0.030222595 -379.4739 0 748038 -379.4739 -379.4739 -0.0045221821 -0.0020197867 -0.0032436743 -0.0083030854 -379.4739 0 Loop time of 3.43014 on 1 procs for 386 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 = -379.47371122 -379.473896429 -379.473896429 Force two-norm initial, final = 0.352568 1.89288e-05 Force max component initial, final = 0.284061 7.32459e-06 Final line search alpha, max atom move = 1 7.32459e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9093 | 2.9093 | 2.9093 | 0.0 | 84.82 Neigh | 0.25648 | 0.25648 | 0.25648 | 0.0 | 7.48 Comm | 0.056851 | 0.056851 | 0.056851 | 0.0 | 1.66 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.03 Other | | 0.2063 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 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 : 748038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748038 -379.46501 -379.46501 -31.926242 -171.05825 57.296725 17.982795 -379.46501 0 748100 -379.46504 -379.46504 0.19775963 2.5038635 -1.5135951 -0.39698955 -379.46504 0 748200 -379.46505 -379.46505 -2.1838953 -1.6484114 -3.1943633 -1.7089113 -379.46505 0 748300 -379.46505 -379.46505 0.58811853 0.89895411 -0.43714094 1.3025424 -379.46505 0 748400 -379.46505 -379.46505 0.32888178 0.72923997 -0.056613254 0.31401864 -379.46505 0 748500 -379.46505 -379.46505 -0.01538442 -0.015963767 -0.02312078 -0.0070687137 -379.46505 0 748600 -379.46505 -379.46505 -0.00085563225 -0.0022712076 0.00025893476 -0.00055462397 -379.46505 0 748648 -379.46505 -379.46505 -0.00054315943 -0.00081843006 -0.00013893534 -0.00067211289 -379.46505 0 Loop time of 5.17563 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.465008133 -379.465046427 -379.465046427 Force two-norm initial, final = 0.162246 9.44497e-07 Force max component initial, final = 0.150911 7.22076e-07 Final line search alpha, max atom move = 1 7.22076e-07 Iterations, force evaluations = 610 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3436 | 4.3436 | 4.3436 | 0.0 | 83.92 Neigh | 0.10415 | 0.10415 | 0.10415 | 0.0 | 2.01 Comm | 0.13605 | 0.13605 | 0.13605 | 0.0 | 2.63 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.03 Other | | 0.5901 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 748648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748648 -379.47331 -379.47331 -63.959804 -17.208312 -43.034859 -131.63624 -379.47331 0 748700 -379.47334 -379.47334 -1.8143859 -3.4679102 -2.0855222 0.11027472 -379.47334 0 748800 -379.47334 -379.47334 -0.060348256 -0.29304521 0.39729716 -0.28529672 -379.47334 0 748900 -379.47334 -379.47334 -0.13818644 -0.19174792 -0.10017588 -0.12263551 -379.47334 0 749000 -379.47334 -379.47334 -0.20850884 -0.33871324 -0.033573194 -0.25324009 -379.47334 0 749100 -379.47334 -379.47334 2.9660107e-05 -0.00020623452 -0.00013241875 0.00042763359 -379.47334 0 749200 -379.47334 -379.47334 5.4245646e-08 -1.8291057e-08 -2.2085749e-08 2.0311374e-07 -379.47334 0 749300 -379.47334 -379.47334 1.8655432e-08 4.656585e-09 1.4936994e-08 3.6372718e-08 -379.47334 0 749335 -379.47334 -379.47334 7.9777052e-09 1.5093346e-08 4.4054115e-10 8.3992281e-09 -379.47334 0 Loop time of 5.71959 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.47330581 -379.473342817 -379.473342817 Force two-norm initial, final = 0.125596 1.82896e-11 Force max component initial, final = 0.11613 1.33148e-11 Final line search alpha, max atom move = 1 1.33148e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8207 | 4.8207 | 4.8207 | 0.0 | 84.28 Neigh | 0.060635 | 0.060635 | 0.060635 | 0.0 | 1.06 Comm | 0.30949 | 0.30949 | 0.30949 | 0.0 | 5.41 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.050329 | 0.050329 | 0.050329 | 0.0 | 0.88 Other | | 0.4781 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 749335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749335 -379.49714 -379.49714 -44.349779 223.4666 -142.00218 -214.51375 -379.49714 0 749400 -379.4973 -379.4973 -8.0520218 -1.8714598 -4.5491263 -17.735479 -379.4973 0 749500 -379.49731 -379.49731 0.013022057 0.45653126 -0.25125497 -0.16621012 -379.49731 0 749600 -379.49731 -379.49731 -0.17661904 -0.44101747 -0.18383526 0.094995617 -379.49731 0 749700 -379.49731 -379.49731 0.0073324735 0.0024388094 0.012462481 0.0070961307 -379.49731 0 749800 -379.49731 -379.49731 8.0271077e-06 1.0415865e-05 -0.00021424974 0.0002279152 -379.49731 0 749900 -379.49731 -379.49731 -1.2768576e-07 2.8739185e-07 -4.2731332e-07 -2.431358e-07 -379.49731 0 750000 -379.49731 -379.49731 6.5537588e-10 8.5966328e-10 3.9212939e-10 7.1433498e-10 -379.49731 0 750019 -379.49731 -379.49731 2.8574481e-09 1.1166984e-08 -1.9105359e-09 -6.8410356e-10 -379.49731 0 Loop time of 5.76229 on 1 procs for 684 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 = -379.497139492 -379.497307281 -379.497307281 Force two-norm initial, final = 0.306721 1.04596e-11 Force max component initial, final = 0.197133 9.84963e-12 Final line search alpha, max atom move = 1 9.84963e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0533 | 5.0533 | 5.0533 | 0.0 | 87.70 Neigh | 0.070796 | 0.070796 | 0.070796 | 0.0 | 1.23 Comm | 0.24087 | 0.24087 | 0.24087 | 0.0 | 4.18 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.03 Other | | 0.3955 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 750019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750019 -379.53429 -379.53429 -91.283282 304.42792 -237.62002 -340.65775 -379.53429 0 750100 -379.53471 -379.53471 9.5921525 11.307222 10.264776 7.2044591 -379.53471 0 750200 -379.53472 -379.53472 0.49365292 2.4733372 -0.67764361 -0.31473488 -379.53472 0 750300 -379.53472 -379.53472 1.2170292 0.66291425 2.5376671 0.45050627 -379.53472 0 750400 -379.53472 -379.53472 -0.031784176 -0.035711809 -0.032492103 -0.027148618 -379.53472 0 750500 -379.53472 -379.53472 -4.6088282e-05 -0.0006878578 -0.00016532298 0.00071491593 -379.53472 0 750600 -379.53472 -379.53472 -6.6470435e-08 6.7800885e-07 6.2465261e-07 -1.5020728e-06 -379.53472 0 750700 -379.53472 -379.53472 2.3593018e-09 -1.9994107e-09 4.2583943e-09 4.8189217e-09 -379.53472 0 750771 -379.53472 -379.53472 1.1272037e-08 -1.5888319e-08 1.5265616e-08 3.4438814e-08 -379.53472 0 Loop time of 6.56298 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 = -379.534291986 -379.534720527 -379.534720527 Force two-norm initial, final = 0.464809 3.98394e-11 Force max component initial, final = 0.300503 3.03808e-11 Final line search alpha, max atom move = 1 3.03808e-11 Iterations, force evaluations = 752 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3142 | 5.3142 | 5.3142 | 0.0 | 80.97 Neigh | 0.292 | 0.292 | 0.292 | 0.0 | 4.45 Comm | 0.32518 | 0.32518 | 0.32518 | 0.0 | 4.95 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.034101 | 0.034101 | 0.034101 | 0.0 | 0.52 Other | | 0.5972 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 750771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750771 -379.58233 -379.58233 -110.74809 424.0864 -327.85174 -428.47892 -379.58233 0 750800 -379.58296 -379.58296 -39.423575 -107.49095 -46.138494 35.35872 -379.58296 0 750900 -379.58303 -379.58303 0.74498638 -1.2031559 0.7318597 2.7062553 -379.58303 0 751000 -379.58303 -379.58303 -0.18069253 0.22511569 -0.45558185 -0.31161143 -379.58303 0 751100 -379.58303 -379.58303 -0.0067446266 -0.053526551 0.065156389 -0.031863717 -379.58303 0 751132 -379.58303 -379.58303 -0.027350246 -0.026535747 -0.012221811 -0.043293181 -379.58303 0 Loop time of 3.3291 on 1 procs for 361 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582330571 -379.583032304 -379.583032304 Force two-norm initial, final = 0.618052 5.61587e-05 Force max component initial, final = 0.377945 3.81898e-05 Final line search alpha, max atom move = 1 3.81898e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6749 | 2.6749 | 2.6749 | 0.0 | 80.35 Neigh | 0.34632 | 0.34632 | 0.34632 | 0.0 | 10.40 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 3.18 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.2011 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 751132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751132 -379.63533 -379.63533 -94.263284 589.97289 -409.99087 -462.77187 -379.63533 0 751200 -379.63618 -379.63618 -5.5523071 -2.4558003 -10.440044 -3.7610774 -379.63618 0 751300 -379.63621 -379.63621 -15.444193 -19.171272 0.70610518 -27.867411 -379.63621 0 751400 -379.63621 -379.63621 -0.11450754 0.65623386 -1.0872238 0.08746735 -379.63621 0 751500 -379.63621 -379.63621 -0.027123632 0.0041244884 -0.039418681 -0.046076704 -379.63621 0 751600 -379.63621 -379.63621 -2.130878e-06 1.9998447e-05 -2.4364812e-05 -2.0262686e-06 -379.63621 0 751700 -379.63621 -379.63621 -8.8927726e-09 -9.5148701e-09 -4.7476759e-09 -1.2415772e-08 -379.63621 0 751718 -379.63621 -379.63621 2.8096766e-09 2.0651799e-09 4.5336556e-09 1.8301944e-09 -379.63621 0 Loop time of 5.10951 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.635325622 -379.636206968 -379.636206968 Force two-norm initial, final = 0.765966 5.92399e-12 Force max component initial, final = 0.520347 3.99915e-12 Final line search alpha, max atom move = 1 3.99915e-12 Iterations, force evaluations = 586 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2745 | 4.2745 | 4.2745 | 0.0 | 83.66 Neigh | 0.28329 | 0.28329 | 0.28329 | 0.0 | 5.54 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 3.00 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.02 Other | | 0.3971 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 751718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751718 -379.68681 -379.68681 -113.77885 631.85527 -475.86371 -497.3281 -379.68681 0 751800 -379.68774 -379.68774 -7.0866522 -6.3328234 -4.848546 -10.078587 -379.68774 0 751900 -379.68777 -379.68777 0.4449404 0.39016382 0.71376873 0.23088866 -379.68777 0 752000 -379.68777 -379.68777 -0.2915396 -0.18946668 -0.32666321 -0.35848892 -379.68777 0 752100 -379.68777 -379.68777 0.004453775 0.0045539373 0.0049281435 0.0038792443 -379.68777 0 752192 -379.68777 -379.68777 9.0017973e-06 0.00044189814 0.00094209552 -0.0013569883 -379.68777 0 Loop time of 4.20777 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686805457 -379.687766186 -379.687766186 Force two-norm initial, final = 0.835056 1.51554e-06 Force max component initial, final = 0.557244 1.19687e-06 Final line search alpha, max atom move = 1 1.19687e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1992 | 3.1992 | 3.1992 | 0.0 | 76.03 Neigh | 0.35325 | 0.35325 | 0.35325 | 0.0 | 8.40 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 3.51 Output | 0.0164 | 0.0164 | 0.0164 | 0.0 | 0.39 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.02 Other | | 0.4903 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 752192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752192 -379.72974 -379.72974 -145.75878 595.90834 -560.1673 -473.01739 -379.72974 0 752200 -379.73031 -379.73031 -0.90052412 -73.748764 -16.193499 87.24069 -379.73031 0 752300 -379.73055 -379.73055 -13.957902 -9.618628 -10.491387 -21.76369 -379.73055 0 752400 -379.73057 -379.73057 1.2427307 0.34825657 -0.63440257 4.0143382 -379.73057 0 752500 -379.73057 -379.73057 -0.14938569 0.17963683 0.75054137 -1.3783353 -379.73057 0 752600 -379.73057 -379.73057 0.0022454829 0.01838346 -0.010455879 -0.0011911328 -379.73057 0 752700 -379.73057 -379.73057 0.00018089508 -0.00064071617 0.0011562772 2.7124215e-05 -379.73057 0 752800 -379.73057 -379.73057 4.9668753e-07 1.9215695e-06 4.0561069e-07 -8.3711764e-07 -379.73057 0 752900 -379.73057 -379.73057 -1.0011284e-07 -9.1059052e-08 -6.1841985e-09 -2.0309528e-07 -379.73057 0 753000 -379.73057 -379.73057 2.9132195e-08 8.510774e-09 3.0789229e-08 4.8096581e-08 -379.73057 0 753100 -379.73057 -379.73057 -1.9481852e-09 2.7143011e-09 -8.8713536e-10 -7.6717214e-09 -379.73057 0 753160 -379.73057 -379.73057 4.5413475e-09 6.0847572e-09 -3.8688232e-09 1.1408108e-08 -379.73057 0 Loop time of 8.78269 on 1 procs for 968 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 = -379.729742651 -379.730570364 -379.730570364 Force two-norm initial, final = 0.841288 1.33246e-11 Force max component initial, final = 0.525496 1.00608e-11 Final line search alpha, max atom move = 1 1.00608e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9411 | 6.9411 | 6.9411 | 0.0 | 79.03 Neigh | 0.86976 | 0.86976 | 0.86976 | 0.0 | 9.90 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 1.64 Output | 0.016772 | 0.016772 | 0.016772 | 0.0 | 0.19 Modify | 0.018334 | 0.018334 | 0.018334 | 0.0 | 0.21 Other | | 0.7923 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 753160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753160 -379.75472 -379.75472 -41.975913 674.6257 -584.7176 -215.83584 -379.75472 0 753200 -379.75513 -379.75513 37.863631 41.066402 0.076944289 72.447546 -379.75513 0 753300 -379.7552 -379.7552 -0.81048667 -1.4020613 0.66826677 -1.6976655 -379.7552 0 753400 -379.7552 -379.7552 0.75791769 -2.0844572 1.2097521 3.1484581 -379.7552 0 753500 -379.7552 -379.7552 0.13631059 -0.20129671 -0.10605485 0.71628333 -379.7552 0 753600 -379.7552 -379.7552 0.0077280373 -0.055495031 0.073221181 0.0054579626 -379.7552 0 753700 -379.7552 -379.7552 0.00039906694 -0.00037205853 0.0011523742 0.00041688514 -379.7552 0 753800 -379.7552 -379.7552 6.1886119e-08 4.3535968e-07 4.0163983e-07 -6.5134116e-07 -379.7552 0 753830 -379.7552 -379.7552 9.5802007e-07 1.1724005e-06 8.85545e-07 8.1611474e-07 -379.7552 0 Loop time of 6.09509 on 1 procs for 670 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 = -379.754720427 -379.755202778 -379.755202778 Force two-norm initial, final = 0.812576 1.55481e-09 Force max component initial, final = 0.594846 1.03321e-09 Final line search alpha, max atom move = 1 1.03321e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7567 | 4.7567 | 4.7567 | 0.0 | 78.04 Neigh | 0.57438 | 0.57438 | 0.57438 | 0.0 | 9.42 Comm | 0.21051 | 0.21051 | 0.21051 | 0.0 | 3.45 Output | 0.016535 | 0.016535 | 0.016535 | 0.0 | 0.27 Modify | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.29 Other | | 0.5194 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 128 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 : 753830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753830 -379.75411 -379.75411 49.30251 643.06446 -560.00546 64.848534 -379.75411 0 753900 -379.75434 -379.75434 5.8181759 12.639652 10.619347 -5.8044713 -379.75434 0 754000 -379.75434 -379.75434 -6.0644226 -12.067612 -7.2341932 1.1085373 -379.75434 0 754100 -379.75434 -379.75434 0.067188191 0.14640255 -0.072648614 0.12781064 -379.75434 0 754200 -379.75434 -379.75434 0.086692824 0.072439265 0.097336195 0.090303012 -379.75434 0 754300 -379.75434 -379.75434 -0.042403405 -0.020066145 -0.066706722 -0.040437349 -379.75434 0 754400 -379.75434 -379.75434 0.0074254333 0.0034303747 0.0076057758 0.011240149 -379.75434 0 754478 -379.75434 -379.75434 0.00091324712 0.003419933 0.0078121333 -0.008492325 -379.75434 0 Loop time of 5.82666 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754114465 -379.754344928 -379.754344928 Force two-norm initial, final = 0.754469 1.08826e-05 Force max component initial, final = 0.566939 7.48716e-06 Final line search alpha, max atom move = 1 7.48716e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6941 | 4.6941 | 4.6941 | 0.0 | 80.56 Neigh | 0.46808 | 0.46808 | 0.46808 | 0.0 | 8.03 Comm | 0.21992 | 0.21992 | 0.21992 | 0.0 | 3.77 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.02 Other | | 0.4429 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754478 -379.71977 -379.71977 132.63057 493.35562 -500.39873 404.93481 -379.71977 0 754500 -379.72029 -379.72029 14.473331 12.750156 16.393166 14.27667 -379.72029 0 754600 -379.72039 -379.72039 -4.1714733 -2.9378866 -1.5728449 -8.0036884 -379.72039 0 754700 -379.72039 -379.72039 1.0306795 0.34052475 0.51089844 2.2406153 -379.72039 0 754800 -379.7204 -379.7204 1.1947956 0.97604975 0.91354241 1.6947946 -379.7204 0 754900 -379.7204 -379.7204 0.30931602 -0.22274126 0.4691476 0.68154173 -379.7204 0 755000 -379.7204 -379.7204 0.071941933 0.10594015 0.21063013 -0.10074448 -379.7204 0 755100 -379.7204 -379.7204 -0.039293434 -0.080870518 -0.073378709 0.036368926 -379.7204 0 755200 -379.7204 -379.7204 -0.0071397528 -0.0074182746 -0.0045165938 -0.0094843901 -379.7204 0 755300 -379.7204 -379.7204 3.3915984e-07 -1.0391252e-06 7.3145001e-07 1.3251547e-06 -379.7204 0 755397 -379.7204 -379.7204 3.4472719e-08 5.194058e-08 4.227277e-08 9.2048069e-09 -379.7204 0 Loop time of 8.09724 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 = -379.71976749 -379.720396435 -379.720396435 Force two-norm initial, final = 0.721915 6.12453e-11 Force max component initial, final = 0.441178 4.57872e-11 Final line search alpha, max atom move = 1 4.57872e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6033 | 6.6033 | 6.6033 | 0.0 | 81.55 Neigh | 0.51883 | 0.51883 | 0.51883 | 0.0 | 6.41 Comm | 0.32383 | 0.32383 | 0.32383 | 0.0 | 4.00 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.034644 | 0.034644 | 0.034644 | 0.0 | 0.43 Other | | 0.6162 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 755397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755397 -379.64922 -379.64922 149.79224 265.72235 -489.42606 673.08044 -379.64922 0 755400 -379.64954 -379.64954 -45.305196 -555.00621 164.93584 254.15478 -379.64954 0 755500 -379.65078 -379.65078 -0.59941603 0.72310231 1.8077753 -4.3291257 -379.65078 0 755600 -379.65079 -379.65079 -0.12002787 -0.2758045 -0.060509682 -0.02376942 -379.65079 0 755700 -379.6508 -379.6508 0.12624493 -0.30086028 0.65552001 0.024075044 -379.6508 0 755800 -379.6508 -379.6508 -0.097065726 -0.095397287 -0.19649185 0.00069196188 -379.6508 0 755867 -379.6508 -379.6508 1.7338917e-05 -0.00038419047 8.738774e-05 0.00034881948 -379.6508 0 Loop time of 4.51764 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 = -379.649220059 -379.65079511 -379.65079511 Force two-norm initial, final = 0.793359 6.08097e-07 Force max component initial, final = 0.593502 3.38766e-07 Final line search alpha, max atom move = 1 3.38766e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2661 | 3.2661 | 3.2661 | 0.0 | 72.30 Neigh | 0.58266 | 0.58266 | 0.58266 | 0.0 | 12.90 Comm | 0.1688 | 0.1688 | 0.1688 | 0.0 | 3.74 Output | 0.016444 | 0.016444 | 0.016444 | 0.0 | 0.36 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.02 Other | | 0.4826 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 138 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 : 755867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755867 -379.54167 -379.54167 243.4142 210.41003 -492.1845 1012.0171 -379.54167 0 755900 -379.54474 -379.54474 -150.82973 -159.74605 -144.87003 -147.8731 -379.54474 0 756000 -379.54507 -379.54507 24.204123 29.104269 30.95068 12.55742 -379.54507 0 756100 -379.54509 -379.54509 3.366866 3.5444019 2.1578704 4.3983257 -379.54509 0 756200 -379.54509 -379.54509 -0.62443295 0.03493904 -1.1778975 -0.73034041 -379.54509 0 756300 -379.54509 -379.54509 0.19141014 0.3055106 -0.052924874 0.3216447 -379.54509 0 756400 -379.54509 -379.54509 0.041972321 0.00062244085 0.0053731417 0.11992138 -379.54509 0 756500 -379.54509 -379.54509 -0.0035088232 -0.045697563 -0.029116567 0.06428766 -379.54509 0 756542 -379.54509 -379.54509 -0.0056232065 -0.041987587 -0.021768911 0.046886878 -379.54509 0 Loop time of 6.30078 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.541671293 -379.545092159 -379.545092159 Force two-norm initial, final = 1.04978 6.74145e-05 Force max component initial, final = 0.892467 4.13416e-05 Final line search alpha, max atom move = 1 4.13416e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9393 | 3.9393 | 3.9393 | 0.0 | 62.52 Neigh | 0.73425 | 0.73425 | 0.73425 | 0.0 | 11.65 Comm | 0.53881 | 0.53881 | 0.53881 | 0.0 | 8.55 Output | 0.036851 | 0.036851 | 0.036851 | 0.0 | 0.58 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.02 Other | | 1.05 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 164 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756542 -379.4024 -379.4024 283.63552 -32.333444 -381.82831 1265.0683 -379.4024 0 756600 -379.4074 -379.4074 156.94501 195.2905 207.19115 68.353371 -379.4074 0 756700 -379.40768 -379.40768 74.297909 92.523646 98.901476 31.468605 -379.40768 0 756800 -379.40773 -379.40773 -4.8032645 -21.864043 -7.1821576 14.636407 -379.40773 0 756900 -379.40773 -379.40773 2.1526169 -0.088343775 3.4772041 3.0689905 -379.40773 0 757000 -379.40773 -379.40773 -0.14437262 -0.07112008 -0.22956049 -0.13243731 -379.40773 0 757100 -379.40773 -379.40773 0.052696054 0.092417904 0.022744563 0.042925694 -379.40773 0 757126 -379.40773 -379.40773 0.029567713 0.015816734 0.040729983 0.032156422 -379.40773 0 Loop time of 6.57075 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 = -379.402396359 -379.407730235 -379.407730235 Force two-norm initial, final = 1.22323 4.79774e-05 Force max component initial, final = 1.11585 3.59388e-05 Final line search alpha, max atom move = 1 3.59388e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4396 | 4.4396 | 4.4396 | 0.0 | 67.57 Neigh | 1.5172 | 1.5172 | 1.5172 | 0.0 | 23.09 Comm | 0.20788 | 0.20788 | 0.20788 | 0.0 | 3.16 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.02 Other | | 0.4044 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 376 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757126 -379.23973 -379.23973 309.9409 -194.86966 -372.75126 1497.4436 -379.23973 0 757200 -379.24682 -379.24682 9.1674128 5.7126574 10.764258 11.025323 -379.24682 0 757300 -379.24689 -379.24689 -1.5241713 -2.4340173 -5.6364888 3.4979922 -379.24689 0 757400 -379.2469 -379.2469 -0.08505483 0.29381514 -0.15419063 -0.394789 -379.2469 0 757500 -379.2469 -379.2469 -0.0057088666 -0.079045919 0.07255978 -0.01064046 -379.2469 0 757579 -379.2469 -379.2469 1.0923697e-05 5.9066826e-05 0.0001071208 -0.00013341654 -379.2469 0 Loop time of 4.15042 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.239733169 -379.246896328 -379.246896328 Force two-norm initial, final = 1.43878 1.60526e-07 Force max component initial, final = 1.32111 1.17677e-07 Final line search alpha, max atom move = 1 1.17677e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2772 | 3.2772 | 3.2772 | 0.0 | 78.96 Neigh | 0.37054 | 0.37054 | 0.37054 | 0.0 | 8.93 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 4.74 Output | 0.016407 | 0.016407 | 0.016407 | 0.0 | 0.40 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.02 Other | | 0.2885 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 88 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 : 757579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757579 -379.06406 -379.06406 436.2713 -283.35792 -260.00048 1852.1723 -379.06406 0 757600 -379.07189 -379.07189 71.63091 44.227781 99.121682 71.543267 -379.07189 0 757700 -379.07326 -379.07326 20.454144 16.343836 29.375814 15.642782 -379.07326 0 757800 -379.07333 -379.07333 1.2624719 -0.28485634 1.871814 2.200458 -379.07333 0 757900 -379.07334 -379.07334 -0.1785251 0.083090661 -0.64782776 0.029161816 -379.07334 0 758000 -379.07334 -379.07334 0.034826928 0.018893734 0.021454029 0.06413302 -379.07334 0 758100 -379.07334 -379.07334 -0.00017675442 -0.00032557086 -0.00074809396 0.00054340156 -379.07334 0 758112 -379.07334 -379.07334 3.5214188e-05 0.00017845214 -0.00010750871 3.4699134e-05 -379.07334 0 Loop time of 5.25174 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.064055932 -379.073336489 -379.073336489 Force two-norm initial, final = 1.73714 1.7466e-06 Force max component initial, final = 1.63449 3.90902e-07 Final line search alpha, max atom move = 1 3.90902e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8287 | 3.8287 | 3.8287 | 0.0 | 72.90 Neigh | 0.76685 | 0.76685 | 0.76685 | 0.0 | 14.60 Comm | 0.17104 | 0.17104 | 0.17104 | 0.0 | 3.26 Output | 0.016488 | 0.016488 | 0.016488 | 0.0 | 0.31 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.02 Other | | 0.4675 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 186 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758112 -378.88817 -378.88817 443.29919 -307.58821 -200.28964 1837.7754 -378.88817 0 758200 -378.89798 -378.89798 -47.796674 12.853446 154.15774 -310.40121 -378.89798 0 758300 -378.89805 -378.89805 2.1898811 3.9192537 3.3314195 -0.68102979 -378.89805 0 758400 -378.89805 -378.89805 1.781145 2.1975571 0.423949 2.7219288 -378.89805 0 758500 -378.89806 -378.89806 0.040550428 0.08550516 -0.073332345 0.10947847 -378.89806 0 758600 -378.89806 -378.89806 0.0043434148 0.067857881 -0.0053026063 -0.04952503 -378.89806 0 758628 -378.89806 -378.89806 0.00084467488 -0.00082200024 0.00078379561 0.0025722293 -378.89806 0 Loop time of 4.75809 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.88816997 -378.898055414 -378.898055414 Force two-norm initial, final = 1.72526 3.55523e-06 Force max component initial, final = 1.62237 2.27029e-06 Final line search alpha, max atom move = 1 2.27029e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6612 | 3.6612 | 3.6612 | 0.0 | 76.95 Neigh | 0.52307 | 0.52307 | 0.52307 | 0.0 | 10.99 Comm | 0.19761 | 0.19761 | 0.19761 | 0.0 | 4.15 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.02 Other | | 0.3749 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 758628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758628 -378.71989 -378.71989 385.26131 -388.74053 -188.75685 1733.2813 -378.71989 0 758700 -378.72807 -378.72807 59.933307 93.020645 62.947369 23.831905 -378.72807 0 758800 -378.72837 -378.72837 -5.8506163 -0.66265565 -6.079424 -10.809769 -378.72837 0 758900 -378.72839 -378.72839 0.50966327 -3.0700606 3.87819 0.72086045 -378.72839 0 759000 -378.72839 -378.72839 -0.20892706 -0.17509143 -0.6506376 0.19894784 -378.72839 0 759100 -378.72839 -378.72839 0.018801591 -0.034335111 0.1322689 -0.041529011 -378.72839 0 759200 -378.72839 -378.72839 -0.00029850458 -0.00079995479 -0.00053518192 0.00043962297 -378.72839 0 759201 -378.72839 -378.72839 6.8600413e-05 -0.0050301946 0.007221504 -0.0019855082 -378.72839 0 Loop time of 5.37317 on 1 procs for 573 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.719893974 -378.728390128 -378.728390128 Force two-norm initial, final = 1.64738 7.99441e-06 Force max component initial, final = 1.53076 6.37975e-06 Final line search alpha, max atom move = 1 6.37975e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7625 | 3.7625 | 3.7625 | 0.0 | 70.02 Neigh | 0.76183 | 0.76183 | 0.76183 | 0.0 | 14.18 Comm | 0.25563 | 0.25563 | 0.25563 | 0.0 | 4.76 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.02 Other | | 0.5917 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 143 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 : 759201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759201 -378.71322 -378.71322 78.125964 2.2807114 35.035265 197.06191 -378.71322 0 759300 -378.71331 -378.71331 0.8594674 0.63741617 1.4540807 0.48690532 -378.71331 0 759400 -378.71331 -378.71331 -0.3310934 0.5439997 0.62241935 -2.1596992 -378.71331 0 759500 -378.71331 -378.71331 0.23219478 -0.29432359 0.38019346 0.61071446 -378.71331 0 759600 -378.71331 -378.71331 0.11759595 0.19708991 0.19445031 -0.038752377 -378.71331 0 759700 -378.71331 -378.71331 0.00099768239 0.0018000698 0.00054836188 0.00064461549 -378.71331 0 759800 -378.71331 -378.71331 1.7718664e-06 -7.7040799e-07 5.1120743e-06 9.7393305e-07 -378.71331 0 759900 -378.71331 -378.71331 6.5982896e-08 8.2747679e-08 -1.9112502e-09 1.1711226e-07 -378.71331 0 760000 -378.71331 -378.71331 3.1138528e-08 2.9204359e-08 5.9218833e-08 4.9923931e-09 -378.71331 0 760046 -378.71331 -378.71331 -1.0945964e-09 8.6044996e-10 1.3743081e-09 -5.5185472e-09 -378.71331 0 Loop time of 7.01785 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.713215404 -378.713307402 -378.713307402 Force two-norm initial, final = 0.181797 5.41557e-12 Force max component initial, final = 0.174096 4.87546e-12 Final line search alpha, max atom move = 1 4.87546e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1275 | 6.1275 | 6.1275 | 0.0 | 87.31 Neigh | 0.1223 | 0.1223 | 0.1223 | 0.0 | 1.74 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 2.10 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.018003 | 0.018003 | 0.018003 | 0.0 | 0.26 Other | | 0.6022 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760046 -378.54651 -378.54651 343.54497 -462.20025 -114.23236 1607.0675 -378.54651 0 760100 -378.5537 -378.5537 94.938845 94.300586 97.906449 92.609501 -378.5537 0 760200 -378.55405 -378.55405 -59.167185 -65.518812 -61.370401 -50.612342 -378.55405 0 760300 -378.55407 -378.55407 0.84777081 5.1736811 -3.7363673 1.1059986 -378.55407 0 760400 -378.55407 -378.55407 -0.08214456 -0.11327907 -0.072206586 -0.060948024 -378.55407 0 760500 -378.55407 -378.55407 -0.0030086311 -0.0050903802 -0.011193783 0.0072582695 -378.55407 0 760600 -378.55407 -378.55407 -2.8314687e-05 -0.00013521597 -6.4574699e-05 0.00011484661 -378.55407 0 760700 -378.55407 -378.55407 -6.5256869e-07 -1.1123123e-06 -4.0969355e-06 3.2515418e-06 -378.55407 0 760800 -378.55407 -378.55407 -6.8584732e-07 -1.1762995e-07 -9.2827913e-07 -1.0116329e-06 -378.55407 0 760884 -378.55407 -378.55407 8.3136564e-09 1.206775e-08 8.1394697e-09 4.7337497e-09 -378.55407 0 Loop time of 7.46615 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 = -378.546513293 -378.554068583 -378.554068583 Force two-norm initial, final = 1.54644 1.41464e-11 Force max component initial, final = 1.41987 1.06685e-11 Final line search alpha, max atom move = 1 1.06685e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9581 | 5.9581 | 5.9581 | 0.0 | 79.80 Neigh | 0.59132 | 0.59132 | 0.59132 | 0.0 | 7.92 Comm | 0.21545 | 0.21545 | 0.21545 | 0.0 | 2.89 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.02 Other | | 0.6991 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 134 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 : 760884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760884 -378.40513 -378.40513 359.73826 -372.37118 -70.268415 1521.8544 -378.40513 0 760900 -378.4102 -378.4102 392.07937 337.66782 497.13805 341.43225 -378.4102 0 761000 -378.4113 -378.4113 -5.548209 -14.824544 12.316381 -14.136464 -378.4113 0 761100 -378.41133 -378.41133 5.9946441 3.9627931 6.3124432 7.708696 -378.41133 0 761200 -378.41133 -378.41133 -0.24256017 -0.2806481 0.024219697 -0.4712521 -378.41133 0 761300 -378.41133 -378.41133 0.01298195 0.015853665 0.027204508 -0.004112321 -378.41133 0 761400 -378.41133 -378.41133 0.0054794038 0.014748268 0.016395679 -0.014705735 -378.41133 0 761429 -378.41133 -378.41133 0.00013544648 0.00080736191 -0.0011655104 0.00076448795 -378.41133 0 Loop time of 5.02036 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.405127943 -378.411328581 -378.411328581 Force two-norm initial, final = 1.44398 2.25011e-06 Force max component initial, final = 1.34509 1.03042e-06 Final line search alpha, max atom move = 1 1.03042e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9933 | 3.9933 | 3.9933 | 0.0 | 79.54 Neigh | 0.49454 | 0.49454 | 0.49454 | 0.0 | 9.85 Comm | 0.16706 | 0.16706 | 0.16706 | 0.0 | 3.33 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.03 Other | | 0.3639 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 116 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 : 761429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761429 -378.28547 -378.28547 362.78048 -219.50917 -38.331796 1346.1824 -378.28547 0 761500 -378.29009 -378.29009 53.994255 79.669994 73.541282 8.7714885 -378.29009 0 761600 -378.29023 -378.29023 29.881481 52.477107 70.860592 -33.693255 -378.29023 0 761700 -378.29024 -378.29024 0.15282389 -0.20789675 -2.0331787 2.6995471 -378.29024 0 761800 -378.29024 -378.29024 0.45510282 1.0961536 0.27735072 -0.0081958717 -378.29024 0 761900 -378.29024 -378.29024 -0.086248543 0.084326528 -0.049901394 -0.29317076 -378.29024 0 762000 -378.29024 -378.29024 -0.066429252 -0.041422402 -0.09453334 -0.063332015 -378.29024 0 762087 -378.29024 -378.29024 -0.0020347952 -0.0092143228 -0.0028872962 0.0059972335 -378.29024 0 Loop time of 6.13613 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.285465422 -378.290244457 -378.290244457 Force two-norm initial, final = 1.25722 1.02469e-05 Force max component initial, final = 1.19022 8.15027e-06 Final line search alpha, max atom move = 1 8.15027e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6679 | 4.6679 | 4.6679 | 0.0 | 76.07 Neigh | 0.66988 | 0.66988 | 0.66988 | 0.0 | 10.92 Comm | 0.26125 | 0.26125 | 0.26125 | 0.0 | 4.26 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.02 Other | | 0.5353 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 160 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 : 762087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762087 -378.18923 -378.18923 243.52665 -337.14169 -29.153626 1096.8752 -378.18923 0 762100 -378.19156 -378.19156 -80.737287 -86.306713 -93.876126 -62.029023 -378.19156 0 762200 -378.19232 -378.19232 -1.8135109 -2.0642915 0.65993255 -4.0361739 -378.19232 0 762300 -378.19234 -378.19234 -1.8892248 -2.5955703 -2.3607932 -0.71131106 -378.19234 0 762400 -378.19234 -378.19234 0.46000094 0.9633955 1.0488653 -0.63225794 -378.19234 0 762500 -378.19234 -378.19234 -0.0011561708 0.004833147 0.003686337 -0.011987996 -378.19234 0 762570 -378.19234 -378.19234 -0.00029337751 -0.00030572784 -0.00025319651 -0.0003212082 -378.19234 0 Loop time of 4.42083 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 = -378.189228163 -378.192341544 -378.192341544 Force two-norm initial, final = 1.0541 4.82779e-07 Force max component initial, final = 0.970127 2.84072e-07 Final line search alpha, max atom move = 1 2.84072e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4767 | 3.4767 | 3.4767 | 0.0 | 78.64 Neigh | 0.45906 | 0.45906 | 0.45906 | 0.0 | 10.38 Comm | 0.13002 | 0.13002 | 0.13002 | 0.0 | 2.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.017314 | 0.017314 | 0.017314 | 0.0 | 0.39 Other | | 0.3375 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 762570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762570 -378.11581 -378.11581 220.44557 -254.55073 -7.8580771 923.74553 -378.11581 0 762600 -378.11758 -378.11758 29.685798 20.321094 0.9540488 67.782252 -378.11758 0 762700 -378.1178 -378.1178 6.4920159 8.2167797 13.534527 -2.2752591 -378.1178 0 762800 -378.11782 -378.11782 -0.30964522 2.1008251 4.2729096 -7.3026703 -378.11782 0 762900 -378.11782 -378.11782 0.25595986 -0.54005363 0.43436794 0.87356528 -378.11782 0 762961 -378.11782 -378.11782 0.10384594 0.091779291 0.17565986 0.044098662 -378.11782 0 Loop time of 3.65322 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.115813712 -378.117816777 -378.117816777 Force two-norm initial, final = 0.87535 0.000189783 Force max component initial, final = 0.817199 0.000155425 Final line search alpha, max atom move = 1 0.000155425 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7063 | 2.7063 | 2.7063 | 0.0 | 74.08 Neigh | 0.41568 | 0.41568 | 0.41568 | 0.0 | 11.38 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 3.43 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.4049 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 762961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762961 -378.06631 -378.06631 172.2144 -196.16675 -29.63055 742.44051 -378.06631 0 763000 -378.06731 -378.06731 12.683379 18.667357 -71.154229 90.537009 -378.06731 0 763100 -378.06741 -378.06741 -2.0206328 0.60179048 -4.2494457 -2.4142433 -378.06741 0 763200 -378.06742 -378.06742 1.7110122 3.3935045 4.5777678 -2.8382357 -378.06742 0 763300 -378.06742 -378.06742 -0.18162701 1.0448767 -0.74329413 -0.84646358 -378.06742 0 763400 -378.06742 -378.06742 -0.0086809924 -0.034259831 -0.041330358 0.049547212 -378.06742 0 763500 -378.06742 -378.06742 0.036082861 0.018477537 0.10495271 -0.015181662 -378.06742 0 763600 -378.06742 -378.06742 -0.00024221117 0.023926294 -0.014569323 -0.010083604 -378.06742 0 763649 -378.06742 -378.06742 -0.02576276 -0.054231165 0.0064200137 -0.029477129 -378.06742 0 Loop time of 6.17976 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.066312135 -378.06742477 -378.06742477 Force two-norm initial, final = 0.696556 6.90169e-05 Force max component initial, final = 0.656947 4.79988e-05 Final line search alpha, max atom move = 1 4.79988e-05 Iterations, force evaluations = 688 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8763 | 4.8763 | 4.8763 | 0.0 | 78.91 Neigh | 0.51882 | 0.51882 | 0.51882 | 0.0 | 8.40 Comm | 0.22337 | 0.22337 | 0.22337 | 0.0 | 3.61 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.017697 | 0.017697 | 0.017697 | 0.0 | 0.29 Other | | 0.5433 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 763649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763649 -378.0409 -378.0409 99.75737 -98.358509 -16.9265 414.55712 -378.0409 0 763700 -378.04129 -378.04129 -34.038799 -4.4311768 -51.619518 -46.065704 -378.04129 0 763800 -378.04134 -378.04134 -1.9030765 0.085100843 -0.10729265 -5.6870378 -378.04134 0 763900 -378.04135 -378.04135 0.18972607 -0.075152474 -0.49038735 1.134718 -378.04135 0 764000 -378.04135 -378.04135 0.18243271 0.060931081 -0.0012356377 0.48760268 -378.04135 0 764100 -378.04135 -378.04135 0.22380412 -0.10106623 0.39017844 0.38230014 -378.04135 0 764200 -378.04135 -378.04135 0.01627113 0.015739592 0.027058108 0.0060156889 -378.04135 0 764298 -378.04135 -378.04135 0.010028254 0.014450107 0.004732392 0.010902263 -378.04135 0 Loop time of 5.74403 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.040901385 -378.041351432 -378.041351432 Force two-norm initial, final = 0.386779 1.66607e-05 Force max component initial, final = 0.366888 1.2791e-05 Final line search alpha, max atom move = 1 1.2791e-05 Iterations, force evaluations = 649 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6482 | 4.6482 | 4.6482 | 0.0 | 80.92 Neigh | 0.40678 | 0.40678 | 0.40678 | 0.0 | 7.08 Comm | 0.19519 | 0.19519 | 0.19519 | 0.0 | 3.40 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.02 Other | | 0.4922 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 764298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764298 -378.03974 -378.03974 -44.148954 -5.1961063 -8.3009649 -118.94979 -378.03974 0 764300 -378.03975 -378.03975 13.121807 -6.3638447 -5.5192525 51.248517 -378.03975 0 764400 -378.0398 -378.0398 0.8384919 0.51732869 0.92997654 1.0681705 -378.0398 0 764500 -378.03981 -378.03981 -9.1939773 -4.218744 -9.5743506 -13.788837 -378.03981 0 764600 -378.03981 -378.03981 0.14206058 0.9829961 0.30992558 -0.86673995 -378.03981 0 764700 -378.03981 -378.03981 -0.098739281 -0.15834492 0.19624888 -0.3341218 -378.03981 0 764782 -378.03981 -378.03981 0.0092176702 -0.025111569 0.031632031 0.021132548 -378.03981 0 Loop time of 4.18116 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.039744953 -378.039806634 -378.039806634 Force two-norm initial, final = 0.109147 4.08673e-05 Force max component initial, final = 0.105288 2.7998e-05 Final line search alpha, max atom move = 1 2.7998e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5172 | 3.5172 | 3.5172 | 0.0 | 84.12 Neigh | 0.21186 | 0.21186 | 0.21186 | 0.0 | 5.07 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 3.41 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.02 Other | | 0.3083 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764782 -378.06264 -378.06264 -21.580363 98.544866 10.531138 -173.81709 -378.06264 0 764800 -378.06278 -378.06278 7.9355222 -11.900025 -11.346992 47.053584 -378.06278 0 764900 -378.06285 -378.06285 -27.153647 -34.508914 -9.2049957 -37.74703 -378.06285 0 765000 -378.06286 -378.06286 3.6189955 6.8916092 -5.4206677 9.3860449 -378.06286 0 765100 -378.06286 -378.06286 -0.64256504 -0.12308198 -1.0624993 -0.74211383 -378.06286 0 765200 -378.06286 -378.06286 0.23051061 0.50381571 0.55083146 -0.36311533 -378.06286 0 765300 -378.06286 -378.06286 0.57937827 0.50407418 0.49875416 0.73530647 -378.06286 0 765400 -378.06286 -378.06286 0.028338121 0.18438032 -0.12003218 0.020666229 -378.06286 0 765500 -378.06286 -378.06286 0.032564036 0.03739956 0.035314662 0.024977885 -378.06286 0 765600 -378.06286 -378.06286 -3.592309e-05 -2.983579e-05 -3.4459251e-05 -4.347423e-05 -378.06286 0 765638 -378.06286 -378.06286 2.1397069e-06 2.1524721e-06 2.1559858e-06 2.1106629e-06 -378.06286 0 Loop time of 7.94391 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 = -378.062644268 -378.062860672 -378.062860672 Force two-norm initial, final = 0.188261 4.99792e-09 Force max component initial, final = 0.153848 1.90827e-09 Final line search alpha, max atom move = 1 1.90827e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.464 | 5.464 | 5.464 | 0.0 | 68.78 Neigh | 0.84123 | 0.84123 | 0.84123 | 0.0 | 10.59 Comm | 0.4417 | 0.4417 | 0.4417 | 0.0 | 5.56 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.034563 | 0.034563 | 0.034563 | 0.0 | 0.44 Other | | 1.162 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 200 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765638 -378.10942 -378.10942 -139.49907 187.74203 20.892385 -627.13163 -378.10942 0 765700 -378.11026 -378.11026 27.83063 56.064952 80.118909 -52.691972 -378.11026 0 765800 -378.11034 -378.11034 -9.462221 -16.861268 -10.563344 -0.96205096 -378.11034 0 765900 -378.11035 -378.11035 0.60203909 3.0905576 -3.8935115 2.6090712 -378.11035 0 766000 -378.11035 -378.11035 0.0069248246 0.076125389 -0.083442444 0.028091529 -378.11035 0 766100 -378.11035 -378.11035 0.00021708576 0.00024556562 0.00083980399 -0.00043411232 -378.11035 0 766148 -378.11035 -378.11035 3.7371545e-05 -9.9273441e-05 -6.8408398e-05 0.00027979647 -378.11035 0 Loop time of 4.71582 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.109422283 -378.110346038 -378.110346038 Force two-norm initial, final = 0.595656 4.88745e-07 Force max component initial, final = 0.555068 2.47657e-07 Final line search alpha, max atom move = 1 2.47657e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8301 | 3.8301 | 3.8301 | 0.0 | 81.22 Neigh | 0.40748 | 0.40748 | 0.40748 | 0.0 | 8.64 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 2.83 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017444 | 0.017444 | 0.017444 | 0.0 | 0.37 Other | | 0.327 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 766148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766148 -378.18105 -378.18105 -235.30861 128.01327 26.814165 -860.75325 -378.18105 0 766200 -378.18281 -378.18281 61.791249 121.20528 73.918946 -9.7504798 -378.18281 0 766300 -378.18293 -378.18293 2.0414471 1.1110185 2.0863131 2.9270096 -378.18293 0 766400 -378.18294 -378.18294 -0.21992496 0.10774903 -1.2255668 0.45804286 -378.18294 0 766500 -378.18294 -378.18294 -0.99037887 1.91202 -0.50882888 -4.3743277 -378.18294 0 766600 -378.18294 -378.18294 -0.031140129 -0.048581411 -0.0090533494 -0.035785626 -378.18294 0 Loop time of 4.10581 on 1 procs for 452 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 = -378.181054838 -378.182937156 -378.182937156 Force two-norm initial, final = 0.797221 8.64234e-05 Force max component initial, final = 0.761722 4.29804e-05 Final line search alpha, max atom move = 1 4.29804e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1423 | 3.1423 | 3.1423 | 0.0 | 76.53 Neigh | 0.40045 | 0.40045 | 0.40045 | 0.0 | 9.75 Comm | 0.19664 | 0.19664 | 0.19664 | 0.0 | 4.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.017288 | 0.017288 | 0.017288 | 0.0 | 0.42 Other | | 0.349 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766600 -378.27761 -378.27761 -283.72567 196.09045 45.41489 -1092.6823 -378.27761 0 766700 -378.2806 -378.2806 -18.989679 4.9671589 -48.055777 -13.88042 -378.2806 0 766800 -378.28067 -378.28067 2.5738944 2.9188793 3.4688742 1.3339299 -378.28067 0 766900 -378.28067 -378.28067 -0.23129909 -0.021611472 -0.38467209 -0.28761372 -378.28067 0 767000 -378.28067 -378.28067 0.1991547 0.0067533245 0.16764797 0.42306279 -378.28067 0 767100 -378.28067 -378.28067 0.0023184863 7.4171927e-05 0.004451482 0.002429805 -378.28067 0 767186 -378.28067 -378.28067 0.00014309507 0.0002442765 -3.0549667e-05 0.00021555838 -378.28067 0 Loop time of 5.53985 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.27760924 -378.2806712 -378.2806712 Force two-norm initial, final = 1.01798 3.02904e-07 Force max component initial, final = 0.966745 2.16046e-07 Final line search alpha, max atom move = 1 2.16046e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2599 | 4.2599 | 4.2599 | 0.0 | 76.90 Neigh | 0.69254 | 0.69254 | 0.69254 | 0.0 | 12.50 Comm | 0.13946 | 0.13946 | 0.13946 | 0.0 | 2.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.02 Other | | 0.4464 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 162 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 : 767186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767186 -378.39755 -378.39755 -280.26918 278.13718 73.163201 -1192.1079 -378.39755 0 767200 -378.40079 -378.40079 -225.63538 -10.071325 -526.98524 -139.84958 -378.40079 0 767300 -378.40166 -378.40166 -13.87436 -6.8531111 -17.01768 -17.752289 -378.40166 0 767400 -378.40168 -378.40168 3.4552987 6.8937553 -0.53889506 4.011036 -378.40168 0 767500 -378.40168 -378.40168 -0.78799276 -1.7564147 1.8994496 -2.5070132 -378.40168 0 767600 -378.40168 -378.40168 -0.067297405 -0.59558759 -0.45539365 0.84908902 -378.40168 0 767700 -378.40168 -378.40168 -0.14128843 -0.18177162 -0.041239776 -0.20085388 -378.40168 0 767800 -378.40168 -378.40168 -0.021920876 0.017047735 -0.057490322 -0.02532004 -378.40168 0 767879 -378.40168 -378.40168 9.0809497e-05 0.00031131707 -5.8728803e-06 -3.3015702e-05 -378.40168 0 Loop time of 6.29875 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 = -378.397554514 -378.401683748 -378.401683748 Force two-norm initial, final = 1.13001 3.86445e-07 Force max component initial, final = 1.05442 2.75252e-07 Final line search alpha, max atom move = 1 2.75252e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5742 | 4.5742 | 4.5742 | 0.0 | 72.62 Neigh | 0.55836 | 0.55836 | 0.55836 | 0.0 | 8.86 Comm | 0.30569 | 0.30569 | 0.30569 | 0.0 | 4.85 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.03817 | 0.03817 | 0.03817 | 0.0 | 0.61 Other | | 0.822 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767879 -378.53868 -378.53868 -296.04328 363.67356 102.80529 -1354.6087 -378.53868 0 767900 -378.54311 -378.54311 81.07054 4.113044 -206.98816 446.08674 -378.54311 0 768000 -378.5441 -378.5441 -37.538216 -28.186005 -12.338803 -72.089841 -378.5441 0 768100 -378.54421 -378.54421 0.2899961 -0.046698863 1.4031829 -0.48649577 -378.54421 0 768200 -378.54421 -378.54421 2.1764636 2.6222476 -0.17432254 4.0814657 -378.54421 0 768300 -378.54421 -378.54421 0.28603788 0.50818071 0.0068966412 0.3430363 -378.54421 0 768400 -378.54421 -378.54421 0.029082246 -0.03034295 0.058404935 0.059184752 -378.54421 0 768428 -378.54421 -378.54421 0.051120092 0.12850165 -0.027634313 0.052492945 -378.54421 0 Loop time of 5.45852 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.538683531 -378.54421182 -378.54421182 Force two-norm initial, final = 1.29551 0.000126713 Force max component initial, final = 1.19779 0.000113568 Final line search alpha, max atom move = 1 0.000113568 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9057 | 3.9057 | 3.9057 | 0.0 | 71.55 Neigh | 0.78077 | 0.78077 | 0.78077 | 0.0 | 14.30 Comm | 0.30751 | 0.30751 | 0.30751 | 0.0 | 5.63 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.02 Other | | 0.463 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 200 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768428 -378.69681 -378.69681 -300.16939 399.22786 61.931247 -1361.6673 -378.69681 0 768500 -378.70317 -378.70317 46.114337 5.3288539 46.635473 86.378685 -378.70317 0 768600 -378.70344 -378.70344 8.5392458 41.801461 15.234816 -31.41854 -378.70344 0 768700 -378.70345 -378.70345 -0.18464774 -1.3349186 -0.62913207 1.4101074 -378.70345 0 768800 -378.70345 -378.70345 0.81174171 0.93376537 0.59553427 0.90592547 -378.70345 0 768900 -378.70345 -378.70345 0.014267659 0.037563163 0.02688301 -0.021643197 -378.70345 0 769000 -378.70345 -378.70345 0.034454903 0.017049178 0.015115697 0.071199833 -378.70345 0 769100 -378.70345 -378.70345 -0.010995243 -0.0099652734 -0.013936728 -0.0090837258 -378.70345 0 769200 -378.70345 -378.70345 -1.1697124e-06 -0.0001167175 0.00013212525 -1.8916887e-05 -378.70345 0 769300 -378.70345 -378.70345 -6.1476625e-08 -1.1203759e-09 -1.1607545e-07 -6.7234047e-08 -378.70345 0 769400 -378.70345 -378.70345 -5.1809335e-09 -1.9507764e-09 6.3616159e-10 -1.4228186e-08 -378.70345 0 769408 -378.70345 -378.70345 1.2097632e-09 6.0139887e-10 -2.566124e-09 5.5940148e-09 -378.70345 0 Loop time of 8.63289 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.696808768 -378.703453025 -378.703453025 Force two-norm initial, final = 1.31747 6.9639e-12 Force max component initial, final = 1.20362 4.94535e-12 Final line search alpha, max atom move = 1 4.94535e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8446 | 6.8446 | 6.8446 | 0.0 | 79.28 Neigh | 0.61977 | 0.61977 | 0.61977 | 0.0 | 7.18 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 2.59 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.01 Modify | 0.018497 | 0.018497 | 0.018497 | 0.0 | 0.21 Other | | 0.926 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 128 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 : 769408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769408 -378.86701 -378.86701 -246.95659 438.18403 182.93781 -1361.9916 -378.86701 0 769500 -378.87422 -378.87422 64.715289 98.636676 91.125091 4.3841 -378.87422 0 769600 -378.87446 -378.87446 24.662242 36.128263 37.951066 -0.092604056 -378.87446 0 769700 -378.87447 -378.87447 0.67965175 -0.26749749 0.48437504 1.8220777 -378.87447 0 769800 -378.87447 -378.87447 -1.6471878 -1.8165261 -2.7305297 -0.39450756 -378.87447 0 769900 -378.87448 -378.87448 -0.30105778 -0.68921324 -1.3066653 1.0927052 -378.87448 0 770000 -378.87448 -378.87448 0.044301283 0.11884386 0.26615658 -0.25209659 -378.87448 0 770100 -378.87448 -378.87448 0.13899964 0.11167257 0.17310475 0.13222159 -378.87448 0 770200 -378.87448 -378.87448 -5.0583993e-05 -0.00033665347 -0.00052353937 0.00070844086 -378.87448 0 770300 -378.87448 -378.87448 -7.4146611e-06 0.00011633323 0.00016716293 -0.00030574015 -378.87448 0 770400 -378.87448 -378.87448 -3.3574172e-07 -1.7731225e-07 -1.183978e-06 3.5406504e-07 -378.87448 0 770429 -378.87448 -378.87448 2.2867209e-07 5.4362222e-07 -2.3884893e-07 3.8124297e-07 -378.87448 0 Loop time of 10.2928 on 1 procs for 1021 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 = -378.867012946 -378.874475261 -378.874475261 Force two-norm initial, final = 1.3427 6.64302e-10 Force max component initial, final = 1.20347 4.8009e-10 Final line search alpha, max atom move = 1 4.8009e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2732 | 7.2732 | 7.2732 | 0.0 | 70.66 Neigh | 1.8511 | 1.8511 | 1.8511 | 0.0 | 17.98 Comm | 0.48004 | 0.48004 | 0.48004 | 0.0 | 4.66 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.18 Other | | 0.6694 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 404 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770429 -379.0427 -379.0427 -299.41066 355.12099 145.16766 -1398.5206 -379.0427 0 770500 -379.05062 -379.05062 -32.298372 -0.31783469 2.973442 -99.550724 -379.05062 0 770600 -379.05093 -379.05093 -8.5765154 -3.8467772 -3.2470815 -18.635688 -379.05093 0 770700 -379.05098 -379.05098 -15.770784 -23.279341 -10.336808 -13.696203 -379.05098 0 770800 -379.05099 -379.05099 -5.7867438 -3.1862178 -3.8452898 -10.328724 -379.05099 0 770900 -379.05099 -379.05099 0.92215547 -0.63538129 0.60742625 2.7944215 -379.05099 0 771000 -379.05099 -379.05099 -0.094240602 -0.15088757 -0.47809342 0.34625917 -379.05099 0 771100 -379.05099 -379.05099 -0.0102254 0.0036890696 0.0089356817 -0.043300951 -379.05099 0 771200 -379.05099 -379.05099 0.0020471133 0.0013275794 0.0016867628 0.0031269977 -379.05099 0 771256 -379.05099 -379.05099 3.9853557e-06 1.0240969e-05 -2.4247209e-06 4.139819e-06 -379.05099 0 Loop time of 8.63635 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.042702879 -379.050993198 -379.050993198 Force two-norm initial, final = 1.35377 2.87251e-08 Force max component initial, final = 1.23536 9.04068e-09 Final line search alpha, max atom move = 1 9.04068e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1661 | 6.1661 | 6.1661 | 0.0 | 71.40 Neigh | 1.5983 | 1.5983 | 1.5983 | 0.0 | 18.51 Comm | 0.4204 | 0.4204 | 0.4204 | 0.0 | 4.87 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.02 Other | | 0.4493 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 380 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771256 -379.21767 -379.21767 -244.98805 321.35755 285.90222 -1342.2239 -379.21767 0 771300 -379.22482 -379.22482 43.243635 42.240911 27.854865 59.635127 -379.22482 0 771400 -379.22538 -379.22538 -5.3946416 5.4693255 1.1252053 -22.778455 -379.22538 0 771500 -379.22543 -379.22543 -6.439791 -24.219061 -5.3198886 10.219577 -379.22543 0 771600 -379.22543 -379.22543 0.92201039 1.0557788 0.23036656 1.4798859 -379.22543 0 771700 -379.22543 -379.22543 0.0036849597 0.11065545 0.029653014 -0.12925358 -379.22543 0 771800 -379.22543 -379.22543 0.024164787 -0.016258776 0.031154895 0.057598243 -379.22543 0 771900 -379.22543 -379.22543 -0.017384255 -0.016370231 -0.0080246778 -0.027757855 -379.22543 0 772000 -379.22543 -379.22543 1.0875122e-05 -0.0011317072 -0.0013135126 0.0024778451 -379.22543 0 772100 -379.22543 -379.22543 4.3847445e-08 1.9292042e-07 -1.5084289e-08 -4.62938e-08 -379.22543 0 772161 -379.22543 -379.22543 -1.7098448e-09 2.3060697e-09 -9.1239773e-09 1.6883731e-09 -379.22543 0 Loop time of 8.37992 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.21767222 -379.225432484 -379.225432484 Force two-norm initial, final = 1.31604 1.35273e-11 Force max component initial, final = 1.18518 8.05315e-12 Final line search alpha, max atom move = 1 8.05315e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8838 | 6.8838 | 6.8838 | 0.0 | 82.15 Neigh | 0.72981 | 0.72981 | 0.72981 | 0.0 | 8.71 Comm | 0.25179 | 0.25179 | 0.25179 | 0.0 | 3.00 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.018268 | 0.018268 | 0.018268 | 0.0 | 0.22 Other | | 0.4958 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772161 -379.38186 -379.38186 -149.5291 223.84472 362.61719 -1035.0492 -379.38186 0 772200 -379.38727 -379.38727 149.75856 152.2598 77.300259 219.71563 -379.38727 0 772300 -379.38789 -379.38789 -24.836485 -7.9728541 -39.026031 -27.510569 -379.38789 0 772400 -379.38796 -379.38796 4.0301496 7.7803573 10.54117 -6.2310787 -379.38796 0 772500 -379.38796 -379.38796 0.23863565 2.5700211 -1.2818865 -0.57222757 -379.38796 0 772600 -379.38796 -379.38796 0.33504243 -0.75235441 0.74903365 1.0084481 -379.38796 0 772700 -379.38796 -379.38796 0.21403358 -0.015652531 0.40929615 0.24845712 -379.38796 0 772800 -379.38796 -379.38796 0.17142173 -0.095871612 0.17388478 0.43625201 -379.38796 0 772900 -379.38796 -379.38796 0.07025232 0.072292645 0.14091296 -0.0024486425 -379.38796 0 773000 -379.38796 -379.38796 0.01118334 0.017048635 0.003670067 0.012831318 -379.38796 0 773100 -379.38796 -379.38796 0.00011134856 0.0042674167 -0.0016672542 -0.0022661168 -379.38796 0 773200 -379.38796 -379.38796 8.0966193e-06 0.00027056784 0.00028983744 -0.00053611542 -379.38796 0 773300 -379.38796 -379.38796 -1.9668302e-08 -1.4528789e-08 -1.9637819e-08 -2.4838299e-08 -379.38796 0 773378 -379.38796 -379.38796 8.9560708e-10 5.5624377e-09 2.0052807e-09 -4.8808972e-09 -379.38796 0 Loop time of 11.1624 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 = -379.381857006 -379.387957924 -379.387957924 Force two-norm initial, final = 1.06418 8.3028e-12 Force max component initial, final = 0.913608 4.90776e-12 Final line search alpha, max atom move = 1 4.90776e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7536 | 8.7536 | 8.7536 | 0.0 | 78.42 Neigh | 1.0312 | 1.0312 | 1.0312 | 0.0 | 9.24 Comm | 0.32823 | 0.32823 | 0.32823 | 0.0 | 2.94 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 0.02 Other | | 1.046 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 239 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773378 -379.52447 -379.52447 -108.26719 82.900298 434.13571 -841.83758 -379.52447 0 773400 -379.52837 -379.52837 64.690571 56.496688 80.208016 57.367009 -379.52837 0 773500 -379.52891 -379.52891 -9.2634946 5.688303 -0.39898692 -33.0798 -379.52891 0 773600 -379.52898 -379.52898 -4.9549246 -11.071235 14.126976 -17.920515 -379.52898 0 773700 -379.52898 -379.52898 -0.85705986 -2.8322394 -0.41732833 0.67838819 -379.52898 0 773800 -379.52898 -379.52898 -0.24003779 -0.37675703 -0.33442567 -0.0089306811 -379.52898 0 773900 -379.52898 -379.52898 -0.16338192 -0.20453862 -0.57762869 0.29202155 -379.52898 0 774000 -379.52898 -379.52898 -0.010156334 0.20137597 0.061339573 -0.29318454 -379.52898 0 774100 -379.52898 -379.52898 0.045105327 -0.010665023 0.082104378 0.063876625 -379.52898 0 774200 -379.52898 -379.52898 -3.1248874e-06 0.00035691233 0.00032568639 -0.00069197338 -379.52898 0 774241 -379.52898 -379.52898 -6.7297784e-06 -1.8678054e-05 6.2960296e-06 -7.8073112e-06 -379.52898 0 Loop time of 7.91653 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.524466346 -379.5289849 -379.5289849 Force two-norm initial, final = 0.907094 2.29746e-08 Force max component initial, final = 0.742874 1.64785e-08 Final line search alpha, max atom move = 1 1.64785e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0227 | 6.0227 | 6.0227 | 0.0 | 76.08 Neigh | 0.81635 | 0.81635 | 0.81635 | 0.0 | 10.31 Comm | 0.23583 | 0.23583 | 0.23583 | 0.0 | 2.98 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.01 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.02 Other | | 0.8393 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 167 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 : 774241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774241 -379.63713 -379.63713 -123.96841 -95.65926 496.56048 -772.80645 -379.63713 0 774300 -379.64004 -379.64004 -16.499288 -0.14904201 3.840744 -53.189566 -379.64004 0 774400 -379.64015 -379.64015 23.515869 45.279711 23.329058 1.9388374 -379.64015 0 774500 -379.64016 -379.64016 -0.28690915 -1.5846623 -1.4516131 2.1755479 -379.64016 0 774600 -379.64016 -379.64016 0.030624402 -0.064926056 -0.20121982 0.35801908 -379.64016 0 774700 -379.64016 -379.64016 0.13398014 -0.016416184 0.26271709 0.15563952 -379.64016 0 774800 -379.64016 -379.64016 0.18504964 0.098892564 0.039419239 0.41683711 -379.64016 0 774900 -379.64016 -379.64016 5.2856963e-05 0.00021080859 -0.00019428128 0.00014204358 -379.64016 0 775000 -379.64016 -379.64016 1.6607354e-07 3.0477517e-07 8.2452487e-08 1.1099297e-07 -379.64016 0 775100 -379.64016 -379.64016 1.6032023e-08 -5.4123966e-09 1.4177113e-08 3.9331352e-08 -379.64016 0 775159 -379.64016 -379.64016 -8.2984189e-09 -6.7940602e-09 -8.3633771e-10 -1.7264859e-08 -379.64016 0 Loop time of 8.54808 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 = -379.637127532 -379.640159863 -379.640159863 Force two-norm initial, final = 0.861199 1.66374e-11 Force max component initial, final = 0.68185 1.52358e-11 Final line search alpha, max atom move = 1 1.52358e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8422 | 6.8422 | 6.8422 | 0.0 | 80.04 Neigh | 0.91809 | 0.91809 | 0.91809 | 0.0 | 10.74 Comm | 0.27828 | 0.27828 | 0.27828 | 0.0 | 3.26 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 0.02 Other | | 0.5071 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 200 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775159 -379.71414 -379.71414 -82.646458 -197.90473 555.06446 -605.09911 -379.71414 0 775200 -379.71568 -379.71568 -9.3872118 -11.151798 -11.35164 -5.6581974 -379.71568 0 775300 -379.71577 -379.71577 -7.5781484 -21.075433 -8.4821432 6.823131 -379.71577 0 775400 -379.71578 -379.71578 -5.3481685 -1.7359681 -2.4667765 -11.841761 -379.71578 0 775500 -379.71578 -379.71578 0.58618155 3.4834819 -0.39966717 -1.3252701 -379.71578 0 775600 -379.71578 -379.71578 -0.29328739 -1.1098963 0.10026831 0.12976587 -379.71578 0 775700 -379.71578 -379.71578 -0.0012538973 -0.010179482 0.0013522056 0.0050655839 -379.71578 0 775800 -379.71578 -379.71578 -5.1994038e-06 -1.4426861e-05 -6.886848e-06 5.7154979e-06 -379.71578 0 775900 -379.71578 -379.71578 -3.9176737e-09 -4.070993e-08 -5.9019287e-08 8.7976196e-08 -379.71578 0 775988 -379.71578 -379.71578 1.2776619e-09 7.168025e-12 9.1667338e-10 2.9091444e-09 -379.71578 0 Loop time of 7.37358 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 = -379.71413509 -379.715784383 -379.715784383 Force two-norm initial, final = 0.77055 7.20237e-12 Force max component initial, final = 0.533825 2.56687e-12 Final line search alpha, max atom move = 1 2.56687e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1768 | 6.1768 | 6.1768 | 0.0 | 83.77 Neigh | 0.5034 | 0.5034 | 0.5034 | 0.0 | 6.83 Comm | 0.18577 | 0.18577 | 0.18577 | 0.0 | 2.52 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.03 Other | | 0.5054 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 775988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775988 -379.7558 -379.7558 144.787 -153.61784 634.62189 -46.643039 -379.7558 0 776000 -379.75612 -379.75612 -52.014587 -5.0380753 -144.66541 -6.3402749 -379.75612 0 776100 -379.75614 -379.75614 0.13420027 -0.15471953 -0.32508189 0.88240224 -379.75614 0 776200 -379.75614 -379.75614 -0.070897559 -0.26459998 -0.12260197 0.17450927 -379.75614 0 776300 -379.75614 -379.75614 0.037955674 0.2435218 0.10937511 -0.23902989 -379.75614 0 776400 -379.75614 -379.75614 -0.03072251 -0.024922314 -0.017008067 -0.05023715 -379.75614 0 776500 -379.75614 -379.75614 -0.030868201 -0.031436874 -0.005724941 -0.055442789 -379.75614 0 776572 -379.75614 -379.75614 -0.0062000673 -0.012263257 0.0041708172 -0.010507762 -379.75614 0 Loop time of 4.85601 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.755796293 -379.756138022 -379.756138022 Force two-norm initial, final = 0.58531 1.64418e-05 Force max component initial, final = 0.559813 1.08204e-05 Final line search alpha, max atom move = 1 1.08204e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8328 | 3.8328 | 3.8328 | 0.0 | 78.93 Neigh | 0.044371 | 0.044371 | 0.044371 | 0.0 | 0.91 Comm | 0.26737 | 0.26737 | 0.26737 | 0.0 | 5.51 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.033807 | 0.033807 | 0.033807 | 0.0 | 0.70 Other | | 0.6774 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 776572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776572 -379.76518 -379.76518 -15.851774 -356.15673 388.50186 -79.900457 -379.76518 0 776600 -379.7653 -379.7653 -2.2498853 18.913876 -13.901981 -11.76155 -379.7653 0 776700 -379.76531 -379.76531 0.24833453 -2.7107641 -12.157355 15.613123 -379.76531 0 776800 -379.76531 -379.76531 -0.10601588 -1.8638674 -1.2490517 2.7948715 -379.76531 0 776900 -379.76531 -379.76531 -0.90619105 -1.05232 -0.7372248 -0.92902835 -379.76531 0 777000 -379.76531 -379.76531 0.21614169 0.19776425 0.24876503 0.20189578 -379.76531 0 777100 -379.76531 -379.76531 0.0041331626 0.019697318 -0.018464568 0.011166738 -379.76531 0 777199 -379.76531 -379.76531 -0.0020217949 0.0010489473 0.0015481572 -0.0086624891 -379.76531 0 Loop time of 5.30297 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.765183845 -379.76531228 -379.76531228 Force two-norm initial, final = 0.471221 7.96219e-06 Force max component initial, final = 0.342742 7.64217e-06 Final line search alpha, max atom move = 1 7.64217e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5292 | 4.5292 | 4.5292 | 0.0 | 85.41 Neigh | 0.17869 | 0.17869 | 0.17869 | 0.0 | 3.37 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 2.51 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.4604 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 777199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777199 -379.74791 -379.74791 -64.567778 -725.75699 570.97213 -38.918465 -379.74791 0 777200 -379.74812 -379.74812 100.08706 169.7247 44.638737 85.897752 -379.74812 0 777300 -379.74819 -379.74819 0.36977467 1.1585772 0.78399362 -0.83324681 -379.74819 0 777400 -379.7482 -379.7482 -0.016946131 0.51793488 -1.1155447 0.54677138 -379.7482 0 777500 -379.7482 -379.7482 0.064378921 0.19964763 -0.11572329 0.10921242 -379.7482 0 777600 -379.7482 -379.7482 -0.089341097 0.020058123 0.059753291 -0.3478347 -379.7482 0 777700 -379.7482 -379.7482 -0.00068339322 -0.0072839596 0.0041075763 0.0011262036 -379.7482 0 777767 -379.7482 -379.7482 0.0006235188 0.00021224447 0.00033906604 0.0013192459 -379.7482 0 Loop time of 4.87398 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.747910859 -379.748195593 -379.748195593 Force two-norm initial, final = 0.816462 1.23874e-06 Force max component initial, final = 0.640254 1.16376e-06 Final line search alpha, max atom move = 1 1.16376e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3743 | 4.3743 | 4.3743 | 0.0 | 89.75 Neigh | 0.13148 | 0.13148 | 0.13148 | 0.0 | 2.70 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 3.43 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.03 Other | | 0.1997 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 777767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777767 -379.71182 -379.71182 -197.23422 -876.81182 334.15858 -49.049433 -379.71182 0 777800 -379.71216 -379.71216 -0.43843464 3.1307823 -3.3049024 -1.1411838 -379.71216 0 777900 -379.71217 -379.71217 -0.44625714 -0.4409334 0.98852081 -1.8863588 -379.71217 0 778000 -379.71217 -379.71217 0.61934843 0.57024297 1.0103763 0.27742605 -379.71217 0 778100 -379.71217 -379.71217 -0.0068985512 -0.015082875 -0.055430206 0.049817427 -379.71217 0 778200 -379.71217 -379.71217 -0.001650227 -0.0010651569 -0.0019808879 -0.0019046363 -379.71217 0 778300 -379.71217 -379.71217 -1.3904158e-05 5.8057587e-05 9.5693366e-05 -0.00019546343 -379.71217 0 778400 -379.71217 -379.71217 2.5097604e-07 7.1108891e-07 2.2722017e-06 -2.2303625e-06 -379.71217 0 778408 -379.71217 -379.71217 1.6004586e-07 6.9194906e-08 1.3465349e-07 2.7628918e-07 -379.71217 0 Loop time of 5.44674 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.71182296 -379.712171644 -379.712171644 Force two-norm initial, final = 0.832514 4.81045e-10 Force max component initial, final = 0.773517 2.43702e-10 Final line search alpha, max atom move = 1 2.43702e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7377 | 4.7377 | 4.7377 | 0.0 | 86.98 Neigh | 0.11008 | 0.11008 | 0.11008 | 0.0 | 2.02 Comm | 0.21921 | 0.21921 | 0.21921 | 0.0 | 4.02 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.03 Other | | 0.3779 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 778408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778408 -379.6647 -379.6647 -106.11791 -748.64448 447.28058 -16.989832 -379.6647 0 778500 -379.6652 -379.6652 -0.023315834 2.8344567 -1.3323096 -1.5720946 -379.6652 0 778600 -379.6652 -379.6652 -0.44414562 0.43212031 -0.4266096 -1.3379476 -379.6652 0 778700 -379.6652 -379.6652 -0.49230874 -0.86381177 -0.38309256 -0.23002188 -379.6652 0 778800 -379.6652 -379.6652 -0.082474207 -0.10059235 0.098451697 -0.24528197 -379.6652 0 778900 -379.6652 -379.6652 -0.0081226891 -0.093580117 0.0503053 0.01890675 -379.6652 0 779000 -379.6652 -379.6652 1.3519649e-05 5.5796045e-06 2.0690388e-05 1.4288954e-05 -379.6652 0 779100 -379.6652 -379.6652 -2.057151e-08 1.1786591e-06 1.0347628e-06 -2.2751364e-06 -379.6652 0 779200 -379.6652 -379.6652 2.1751195e-09 1.8426269e-08 -1.2465452e-08 5.6454092e-10 -379.6652 0 779300 -379.6652 -379.6652 7.0386127e-10 1.1623826e-08 -1.9339719e-08 9.8274773e-09 -379.6652 0 779352 -379.6652 -379.6652 -4.9921092e-09 -8.650591e-09 -6.4597258e-09 1.339893e-10 -379.6652 0 Loop time of 7.91309 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.664697319 -379.665196184 -379.665196184 Force two-norm initial, final = 0.777454 1.11212e-11 Force max component initial, final = 0.660353 7.6326e-12 Final line search alpha, max atom move = 1 7.6326e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1168 | 7.1168 | 7.1168 | 0.0 | 89.94 Neigh | 0.087195 | 0.087195 | 0.087195 | 0.0 | 1.10 Comm | 0.18175 | 0.18175 | 0.18175 | 0.0 | 2.30 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 0.03 Other | | 0.5248 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 779352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779352 -379.61443 -379.61443 66.53457 -614.43093 439.00552 375.02912 -379.61443 0 779400 -379.61518 -379.61518 -8.0821846 3.5137066 6.6171564 -34.377417 -379.61518 0 779500 -379.61526 -379.61526 -1.8248238 -1.9000977 -3.6371355 0.06276178 -379.61526 0 779600 -379.61526 -379.61526 -0.44826382 0.55806356 -2.9032885 1.0004334 -379.61526 0 779700 -379.61526 -379.61526 0.0025957058 0.065472315 -0.032606616 -0.025078582 -379.61526 0 779800 -379.61526 -379.61526 6.3948189e-06 -4.7364227e-05 -4.89235e-05 0.00011547218 -379.61526 0 779900 -379.61526 -379.61526 1.0991178e-08 3.7108495e-08 -9.3706271e-09 5.2356653e-09 -379.61526 0 780000 -379.61526 -379.61526 5.737086e-09 4.2945599e-09 7.8838723e-09 5.0328259e-09 -379.61526 0 780032 -379.61526 -379.61526 3.8550309e-09 1.161051e-09 6.205673e-09 4.1983686e-09 -379.61526 0 Loop time of 6.05061 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.614434664 -379.615261271 -379.615261271 Force two-norm initial, final = 0.75571 7.8359e-12 Force max component initial, final = 0.541926 5.47254e-12 Final line search alpha, max atom move = 1 5.47254e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0398 | 5.0398 | 5.0398 | 0.0 | 83.29 Neigh | 0.35113 | 0.35113 | 0.35113 | 0.0 | 5.80 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 1.77 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.29 Other | | 0.5345 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 780032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780032 -379.56826 -379.56826 37.155621 -457.08123 347.14988 221.39822 -379.56826 0 780100 -379.5688 -379.5688 -4.4365948 -16.583829 -11.466418 14.740463 -379.5688 0 780200 -379.56881 -379.56881 -0.46043014 -0.13208791 -0.59607165 -0.65313086 -379.56881 0 780300 -379.56881 -379.56881 -0.072411637 0.14342336 -0.52933815 0.16867988 -379.56881 0 780400 -379.56881 -379.56881 0.0039142928 -0.049503189 0.02708982 0.034156248 -379.56881 0 780500 -379.56881 -379.56881 5.0815254e-05 5.8922519e-05 3.5724699e-05 5.7798543e-05 -379.56881 0 780511 -379.56881 -379.56881 -0.00017076518 -0.00034346008 -0.00012986239 -3.8973059e-05 -379.56881 0 Loop time of 4.17633 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.568259652 -379.568806453 -379.568806453 Force two-norm initial, final = 0.555738 3.26635e-07 Force max component initial, final = 0.403172 3.03028e-07 Final line search alpha, max atom move = 1 3.03028e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7046 | 3.7046 | 3.7046 | 0.0 | 88.70 Neigh | 0.19047 | 0.19047 | 0.19047 | 0.0 | 4.56 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 1.08 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.03 Other | | 0.2349 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 52 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780511 -379.53164 -379.53164 90.507879 -318.66049 261.73169 328.45244 -379.53164 0 780600 -379.53207 -379.53207 -5.7171412 -20.545187 1.2111368 2.1826263 -379.53207 0 780700 -379.53207 -379.53207 -0.38607503 -1.8353859 -0.31377184 0.99093267 -379.53207 0 780800 -379.53207 -379.53207 0.91430055 -0.57374263 2.0724937 1.2441506 -379.53207 0 780900 -379.53207 -379.53207 0.011002094 0.10550858 -0.060791874 -0.011710424 -379.53207 0 781000 -379.53207 -379.53207 0.044804115 0.036782611 0.030381522 0.067248212 -379.53207 0 781083 -379.53207 -379.53207 -0.0001265299 0.0024669077 -0.0038731474 0.00102665 -379.53207 0 Loop time of 5.05486 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531640146 -379.532074338 -379.532074338 Force two-norm initial, final = 0.475909 4.24349e-06 Force max component initial, final = 0.289723 3.41629e-06 Final line search alpha, max atom move = 1 3.41629e-06 Iterations, force evaluations = 572 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4085 | 4.4085 | 4.4085 | 0.0 | 87.21 Neigh | 0.32497 | 0.32497 | 0.32497 | 0.0 | 6.43 Comm | 0.084129 | 0.084129 | 0.084129 | 0.0 | 1.66 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.03 Other | | 0.2357 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 781083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781083 -379.50777 -379.50777 -3.2501668 -321.38248 160.47904 151.15294 -379.50777 0 781100 -379.50792 -379.50792 49.394172 15.781681 65.672903 66.727933 -379.50792 0 781200 -379.50793 -379.50793 0.92884433 -5.7276025 -1.0655217 9.5796571 -379.50793 0 781300 -379.50793 -379.50793 -0.25583995 1.0764358 -0.72275478 -1.1212009 -379.50793 0 781400 -379.50793 -379.50793 -0.045471339 -0.070430391 -0.39172785 0.32574422 -379.50793 0 781500 -379.50793 -379.50793 0.40674717 0.47119269 0.15527759 0.59377122 -379.50793 0 781600 -379.50793 -379.50793 0.18512481 0.29907925 0.18623791 0.07005728 -379.50793 0 781700 -379.50793 -379.50793 0.1648574 0.2450048 -0.033114588 0.28268199 -379.50793 0 781800 -379.50793 -379.50793 -0.10499183 -0.12341793 -0.1338687 -0.057688866 -379.50793 0 781900 -379.50793 -379.50793 0.0016778672 -0.0030992629 0.0021876135 0.0059452508 -379.50793 0 Loop time of 6.91411 on 1 procs for 817 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.5077725 -379.507934565 -379.507934565 Force two-norm initial, final = 0.349305 6.45041e-06 Force max component initial, final = 0.283506 5.24427e-06 Final line search alpha, max atom move = 1 5.24427e-06 Iterations, force evaluations = 817 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5511 | 5.5511 | 5.5511 | 0.0 | 80.29 Neigh | 0.14669 | 0.14669 | 0.14669 | 0.0 | 2.12 Comm | 0.37886 | 0.37886 | 0.37886 | 0.0 | 5.48 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.03 Other | | 0.8353 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781900 -379.49967 -379.49967 14.452259 -81.910523 56.872475 68.394826 -379.49967 0 782000 -379.4997 -379.4997 0.87577915 -0.038286803 2.1524481 0.51317612 -379.4997 0 782100 -379.4997 -379.4997 -0.13684031 -1.392745 0.021499155 0.96072486 -379.4997 0 782200 -379.4997 -379.4997 -0.10400311 1.0651552 -0.12254646 -1.2546181 -379.4997 0 782300 -379.4997 -379.4997 0.022151759 0.027583883 0.071218332 -0.032346937 -379.4997 0 782400 -379.4997 -379.4997 -0.0076912382 -0.025239202 0.020229739 -0.018064252 -379.4997 0 782494 -379.4997 -379.4997 0.00030504686 0.00014523298 0.00039131614 0.00037859147 -379.4997 0 Loop time of 4.92804 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.49967408 -379.499702409 -379.499702409 Force two-norm initial, final = 0.109832 6.29688e-07 Force max component initial, final = 0.072257 3.45193e-07 Final line search alpha, max atom move = 1 3.45193e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6988 | 3.6988 | 3.6988 | 0.0 | 75.06 Neigh | 0.093376 | 0.093376 | 0.093376 | 0.0 | 1.89 Comm | 0.2436 | 0.2436 | 0.2436 | 0.0 | 4.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.36 Other | | 0.8745 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782494 -379.50834 -379.50834 -64.750414 -12.840092 -47.279043 -134.13211 -379.50834 0 782500 -379.50836 -379.50836 -12.17718 26.827784 -34.374364 -28.984959 -379.50836 0 782600 -379.50838 -379.50838 0.61480866 3.2161871 -0.66508443 -0.70667669 -379.50838 0 782700 -379.50838 -379.50838 -0.024179062 -0.1795528 0.02732853 0.07968708 -379.50838 0 782800 -379.50838 -379.50838 0.0011844858 -0.0023335593 -0.00037197316 0.0062589899 -379.50838 0 782900 -379.50838 -379.50838 0.011386435 0.014196766 0.01451793 0.0054446071 -379.50838 0 783000 -379.50838 -379.50838 -1.0012166e-07 -3.9815766e-07 1.1957732e-06 -1.0979805e-06 -379.50838 0 783100 -379.50838 -379.50838 -9.3913746e-09 -2.3232693e-08 -6.9947653e-09 2.0533345e-09 -379.50838 0 783200 -379.50838 -379.50838 5.3558334e-09 7.7269673e-09 5.1069106e-09 3.2336222e-09 -379.50838 0 783300 -379.50838 -379.50838 -2.3381502e-10 -6.122456e-09 1.5320221e-09 3.8889889e-09 -379.50838 0 783391 -379.50838 -379.50838 -1.3115521e-09 -4.4752134e-10 -1.9214081e-09 -1.5657269e-09 -379.50838 0 Loop time of 7.46925 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 = -379.50834409 -379.508382939 -379.508382939 Force two-norm initial, final = 0.128507 2.85292e-12 Force max component initial, final = 0.118325 1.6949e-12 Final line search alpha, max atom move = 1 1.6949e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3858 | 6.3858 | 6.3858 | 0.0 | 85.50 Neigh | 0.12547 | 0.12547 | 0.12547 | 0.0 | 1.68 Comm | 0.24798 | 0.24798 | 0.24798 | 0.0 | 3.32 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.03 Other | | 0.7077 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 783391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783391 -379.53203 -379.53203 -43.992776 230.27908 -149.93926 -212.31815 -379.53203 0 783400 -379.53215 -379.53215 72.97592 18.811996 35.714188 164.40158 -379.53215 0 783500 -379.5322 -379.5322 1.1862508 0.79896517 4.1632701 -1.4034829 -379.5322 0 783600 -379.5322 -379.5322 0.54263188 0.8941316 0.0022821676 0.73148188 -379.5322 0 783700 -379.5322 -379.5322 -0.15351531 -0.26306166 -0.067659137 -0.12982514 -379.5322 0 783800 -379.5322 -379.5322 -0.010738478 -0.012139704 0.00033776838 -0.020413499 -379.5322 0 783843 -379.5322 -379.5322 0.034492452 -0.010293082 0.014961905 0.098808534 -379.5322 0 Loop time of 4.02236 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.53203402 -379.53220075 -379.53220075 Force two-norm initial, final = 0.312228 9.10136e-05 Force max component initial, final = 0.203132 8.71638e-05 Final line search alpha, max atom move = 1 8.71638e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2058 | 3.2058 | 3.2058 | 0.0 | 79.70 Neigh | 0.35653 | 0.35653 | 0.35653 | 0.0 | 8.86 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 2.73 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.02 Other | | 0.3492 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 783843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783843 -379.5686 -379.5686 -90.109467 312.15757 -248.98138 -333.50459 -379.5686 0 783900 -379.56908 -379.56908 18.164596 27.843777 -0.21788523 26.867896 -379.56908 0 784000 -379.56911 -379.56911 3.0336273 3.4905472 4.5763447 1.0339899 -379.56911 0 784100 -379.56911 -379.56911 -0.093405365 -0.41591041 -0.43122219 0.56691651 -379.56911 0 784200 -379.56911 -379.56911 -0.05284775 0.037575522 -0.028555907 -0.16756286 -379.56911 0 784300 -379.56911 -379.56911 -0.032581979 -0.031399972 -0.044415878 -0.021930086 -379.56911 0 784400 -379.56911 -379.56911 -0.0034293849 -0.0044475424 -0.0035778193 -0.002262793 -379.56911 0 784500 -379.56911 -379.56911 -0.00074565336 -0.00068382196 -0.00087018219 -0.00068295593 -379.56911 0 784600 -379.56911 -379.56911 -3.620569e-05 0.00024833818 0.00021395118 -0.00057090643 -379.56911 0 784692 -379.56911 -379.56911 2.6905416e-08 7.0104409e-08 1.5722908e-08 -5.1110703e-09 -379.56911 0 Loop time of 7.38084 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.568595929 -379.569107986 -379.569107986 Force two-norm initial, final = 0.468968 6.79257e-11 Force max component initial, final = 0.294178 6.18208e-11 Final line search alpha, max atom move = 1 6.18208e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9841 | 5.9841 | 5.9841 | 0.0 | 81.08 Neigh | 0.30211 | 0.30211 | 0.30211 | 0.0 | 4.09 Comm | 0.23746 | 0.23746 | 0.23746 | 0.0 | 3.22 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.03 Other | | 0.855 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 784692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784692 -379.61575 -379.61575 -156.55246 433.19444 -429.73811 -473.11372 -379.61575 0 784700 -379.61625 -379.61625 54.860899 49.356555 59.027686 56.198455 -379.61625 0 784800 -379.61652 -379.61652 7.7513743 6.9708426 5.5282584 10.755022 -379.61652 0 784900 -379.61654 -379.61654 0.78979211 -0.30470079 0.77161737 1.9024597 -379.61654 0 785000 -379.61654 -379.61654 0.22960929 -0.14885256 0.22207809 0.61560234 -379.61654 0 785100 -379.61654 -379.61654 0.048525121 -0.26392862 0.23848686 0.17101712 -379.61654 0 785200 -379.61654 -379.61654 0.00024316763 -0.0015756089 0.0029447725 -0.00063966073 -379.61654 0 785285 -379.61654 -379.61654 -0.00012774448 -0.00012510378 0.00016355866 -0.00042168832 -379.61654 0 Loop time of 5.16031 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.615750192 -379.616535828 -379.616535828 Force two-norm initial, final = 0.692552 4.19302e-07 Force max component initial, final = 0.41728 3.7194e-07 Final line search alpha, max atom move = 1 3.7194e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2447 | 4.2447 | 4.2447 | 0.0 | 82.26 Neigh | 0.23281 | 0.23281 | 0.23281 | 0.0 | 4.51 Comm | 0.18159 | 0.18159 | 0.18159 | 0.0 | 3.52 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.02 Other | | 0.4997 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 785285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785285 -379.66725 -379.66725 -91.402623 601.7414 -429.95657 -445.9927 -379.66725 0 785300 -379.66793 -379.66793 154.33668 259.92979 84.715743 118.3645 -379.66793 0 785400 -379.66809 -379.66809 3.0736521 24.189144 -8.6874968 -6.2806911 -379.66809 0 785500 -379.66809 -379.66809 -0.2150618 -1.7235617 -0.20369116 1.2820674 -379.66809 0 785600 -379.66809 -379.66809 0.15859004 -0.23182349 0.013466533 0.69412709 -379.66809 0 785700 -379.66809 -379.66809 0.023051362 0.028136087 0.015968751 0.025049249 -379.66809 0 785766 -379.66809 -379.66809 -0.0076575425 -0.008772407 -0.0084875285 -0.005712692 -379.66809 0 Loop time of 4.28102 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.667254189 -379.668091806 -379.668091806 Force two-norm initial, final = 0.772922 1.19242e-05 Force max component initial, final = 0.530664 7.7332e-06 Final line search alpha, max atom move = 1 7.7332e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5111 | 3.5111 | 3.5111 | 0.0 | 82.02 Neigh | 0.2882 | 0.2882 | 0.2882 | 0.0 | 6.73 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 2.98 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.02 Other | | 0.3527 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785766 -379.71581 -379.71581 -131.83041 606.06647 -522.9044 -478.6533 -379.71581 0 785800 -379.71665 -379.71665 -11.452745 -25.468212 6.82053 -15.710554 -379.71665 0 785900 -379.71672 -379.71672 4.9670775 -1.6229875 10.043008 6.4812118 -379.71672 0 786000 -379.71672 -379.71672 -0.64301177 0.75915313 -3.48231 0.79412153 -379.71672 0 786100 -379.71672 -379.71672 0.013365574 0.026889228 0.006857802 0.0063496937 -379.71672 0 786200 -379.71672 -379.71672 -3.895757e-05 9.0554919e-05 0.00011150989 -0.00031893752 -379.71672 0 786255 -379.71672 -379.71672 -2.3215243e-05 4.0795232e-06 -3.3177487e-05 -4.0547765e-05 -379.71672 0 Loop time of 4.32435 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.715812181 -379.716718922 -379.716718922 Force two-norm initial, final = 0.832699 4.6448e-08 Force max component initial, final = 0.53444 3.57584e-08 Final line search alpha, max atom move = 1 3.57584e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4737 | 3.4737 | 3.4737 | 0.0 | 80.33 Neigh | 0.2528 | 0.2528 | 0.2528 | 0.0 | 5.85 Comm | 0.18097 | 0.18097 | 0.18097 | 0.0 | 4.18 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.4156 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786255 -379.75492 -379.75492 -114.8334 647.95797 -558.59186 -433.86632 -379.75492 0 786300 -379.75561 -379.75561 13.092963 4.901683 3.3526507 31.024554 -379.75561 0 786400 -379.75565 -379.75565 3.2624678 5.0498232 3.8181881 0.919392 -379.75565 0 786500 -379.75565 -379.75565 0.16345788 0.050129853 0.75159611 -0.31135231 -379.75565 0 786600 -379.75565 -379.75565 0.11001741 -0.05333646 0.23032834 0.15306035 -379.75565 0 786698 -379.75565 -379.75565 -7.2222229e-05 -0.00094122422 -0.00083373406 0.0015582916 -379.75565 0 Loop time of 4.17951 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754919892 -379.755651568 -379.755651568 Force two-norm initial, final = 0.852328 2.15727e-06 Force max component initial, final = 0.571323 1.37409e-06 Final line search alpha, max atom move = 1 1.37409e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.145 | 3.145 | 3.145 | 0.0 | 75.25 Neigh | 0.50357 | 0.50357 | 0.50357 | 0.0 | 12.05 Comm | 0.17771 | 0.17771 | 0.17771 | 0.0 | 4.25 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.02 Other | | 0.3521 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 786698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786698 -379.77586 -379.77586 -59.553415 656.54812 -609.77482 -225.43355 -379.77586 0 786700 -379.77608 -379.77608 -32.38421 -22.626621 -49.280575 -25.245433 -379.77608 0 786800 -379.77624 -379.77624 0.64965196 1.4789544 -0.78227125 1.2522727 -379.77624 0 786900 -379.77625 -379.77625 0.4378078 2.3526099 -4.1800921 3.1409057 -379.77625 0 787000 -379.77625 -379.77625 -1.1286757 -1.0668178 -2.0841044 -0.235105 -379.77625 0 787100 -379.77625 -379.77625 0.044434595 -0.0018524103 -0.023403693 0.15855989 -379.77625 0 787200 -379.77625 -379.77625 0.00076525186 0.0055943981 -0.01817812 0.014879478 -379.77625 0 787300 -379.77625 -379.77625 -0.00010525131 -0.00023869614 0.00015215905 -0.00022921684 -379.77625 0 787400 -379.77625 -379.77625 1.803469e-06 1.0731658e-06 1.6674482e-06 2.6697929e-06 -379.77625 0 787422 -379.77625 -379.77625 2.5816286e-06 2.304754e-06 -4.0586032e-06 9.4987348e-06 -379.77625 0 Loop time of 6.25289 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 = -379.775863228 -379.776248687 -379.776248687 Force two-norm initial, final = 0.816789 9.68726e-09 Force max component initial, final = 0.578846 8.37491e-09 Final line search alpha, max atom move = 1 8.37491e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0297 | 5.0297 | 5.0297 | 0.0 | 80.44 Neigh | 0.35025 | 0.35025 | 0.35025 | 0.0 | 5.60 Comm | 0.23727 | 0.23727 | 0.23727 | 0.0 | 3.79 Output | 0.016573 | 0.016573 | 0.016573 | 0.0 | 0.27 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.03 Other | | 0.6175 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 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 : 787422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787422 -379.76903 -379.76903 60.821544 607.34138 -540.39005 115.5133 -379.76903 0 787500 -379.76926 -379.76926 -0.62531311 -1.2908321 -0.20686579 -0.37824146 -379.76926 0 787600 -379.76927 -379.76927 -0.61200215 2.2601249 -0.88788707 -3.2082443 -379.76927 0 787700 -379.76927 -379.76927 -0.87359001 -0.44589555 -1.8462649 -0.32860953 -379.76927 0 787800 -379.76927 -379.76927 -0.76610395 -0.1696079 -0.097480404 -2.0312236 -379.76927 0 787900 -379.76927 -379.76927 0.19481543 0.20785297 0.18712848 0.18946486 -379.76927 0 788000 -379.76927 -379.76927 -0.10999894 -0.082364825 -0.092286457 -0.15534554 -379.76927 0 788100 -379.76927 -379.76927 0.077040855 0.13246581 0.008671157 0.089985596 -379.76927 0 788200 -379.76927 -379.76927 -0.0016063534 -0.0015928181 -0.0020102018 -0.0012160404 -379.76927 0 788229 -379.76927 -379.76927 1.5969545e-06 -0.00022216347 0.00015380323 7.3151107e-05 -379.76927 0 Loop time of 7.01698 on 1 procs for 807 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 = -379.769030986 -379.769270289 -379.769270289 Force two-norm initial, final = 0.72477 2.48191e-07 Force max component initial, final = 0.535439 1.95806e-07 Final line search alpha, max atom move = 1 1.95806e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0937 | 5.0937 | 5.0937 | 0.0 | 72.59 Neigh | 0.29847 | 0.29847 | 0.29847 | 0.0 | 4.25 Comm | 0.49089 | 0.49089 | 0.49089 | 0.0 | 7.00 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.03 Other | | 1.132 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788229 -379.72877 -379.72877 142.7024 507.25679 -537.65501 458.50542 -379.72877 0 788300 -379.72951 -379.72951 6.9034356 7.2553362 7.6563834 5.7985873 -379.72951 0 788400 -379.72953 -379.72953 2.5481379 2.838993 2.9758326 1.8295881 -379.72953 0 788500 -379.72953 -379.72953 0.095546318 0.48203091 0.27716874 -0.4725607 -379.72953 0 788600 -379.72953 -379.72953 -0.059411425 -0.065896501 -0.05207691 -0.060260865 -379.72953 0 788700 -379.72953 -379.72953 0.012938106 0.029225263 0.017013165 -0.0074241114 -379.72953 0 788800 -379.72953 -379.72953 7.1986515e-06 0.00038136315 -0.00030333567 -5.6431524e-05 -379.72953 0 788846 -379.72953 -379.72953 -4.3583413e-07 -0.00010047454 0.00011886372 -1.9696683e-05 -379.72953 0 Loop time of 5.41064 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.728768693 -379.729526042 -379.729526042 Force two-norm initial, final = 0.775431 1.40769e-07 Force max component initial, final = 0.474024 1.0484e-07 Final line search alpha, max atom move = 1 1.0484e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3635 | 4.3635 | 4.3635 | 0.0 | 80.65 Neigh | 0.29252 | 0.29252 | 0.29252 | 0.0 | 5.41 Comm | 0.23642 | 0.23642 | 0.23642 | 0.0 | 4.37 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.03 Other | | 0.5166 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 788846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788846 -379.65203 -379.65203 184.45747 383.84328 -566.10528 735.63441 -379.65203 0 788900 -379.65388 -379.65388 14.722793 18.042799 23.009962 3.1156185 -379.65388 0 789000 -379.65393 -379.65393 -1.406226 -1.0188689 -0.85297904 -2.3468302 -379.65393 0 789100 -379.65393 -379.65393 0.0093013029 -0.34941284 -1.1184993 1.495816 -379.65393 0 789200 -379.65393 -379.65393 0.024067489 -0.016606292 0.073059271 0.015749486 -379.65393 0 789300 -379.65393 -379.65393 0.11690091 0.059725514 0.24915803 0.041819178 -379.65393 0 789400 -379.65393 -379.65393 0.00027172706 0.00032474967 0.00019310624 0.00029732527 -379.65393 0 789450 -379.65393 -379.65393 0.00025194299 0.0001562711 0.00060332687 -3.7690106e-06 -379.65393 0 Loop time of 5.33211 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 = -379.652029166 -379.653934526 -379.653934526 Force two-norm initial, final = 0.909835 7.59368e-07 Force max component initial, final = 0.648641 5.32213e-07 Final line search alpha, max atom move = 1 5.32213e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4515 | 4.4515 | 4.4515 | 0.0 | 83.48 Neigh | 0.30006 | 0.30006 | 0.30006 | 0.0 | 5.63 Comm | 0.1509 | 0.1509 | 0.1509 | 0.0 | 2.83 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.017618 | 0.017618 | 0.017618 | 0.0 | 0.33 Other | | 0.4118 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 789450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789450 -379.53859 -379.53859 206.96451 138.20197 -528.37586 1011.0674 -379.53859 0 789500 -379.54195 -379.54195 -48.611408 -87.531209 -79.802636 21.499621 -379.54195 0 789600 -379.54215 -379.54215 -15.806158 -23.822422 -24.924845 1.3287938 -379.54215 0 789700 -379.54218 -379.54218 -0.78081774 -0.028985135 -1.2133811 -1.100087 -379.54218 0 789800 -379.54218 -379.54218 -1.1600516 -0.62501401 -1.9727165 -0.88242424 -379.54218 0 789900 -379.54218 -379.54218 -0.0056671714 -0.0044261247 -0.012354948 -0.00022044108 -379.54218 0 790000 -379.54218 -379.54218 -0.00013201719 6.1892605e-05 1.3032853e-06 -0.00045924747 -379.54218 0 790024 -379.54218 -379.54218 -2.5697454e-05 3.7668036e-05 -0.00014348197 2.872157e-05 -379.54218 0 Loop time of 6.30002 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538594021 -379.542182427 -379.542182427 Force two-norm initial, final = 1.05682 3.79475e-07 Force max component initial, final = 0.891625 1.26582e-07 Final line search alpha, max atom move = 1 1.26582e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2081 | 4.2081 | 4.2081 | 0.0 | 66.80 Neigh | 1.5372 | 1.5372 | 1.5372 | 0.0 | 24.40 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 2.40 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.033731 | 0.033731 | 0.033731 | 0.0 | 0.54 Other | | 0.3695 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 338 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790024 -379.39339 -379.39339 271.16106 -38.786165 -458.33994 1310.6093 -379.39339 0 790100 -379.3992 -379.3992 15.353531 -33.419412 28.941599 50.538405 -379.3992 0 790200 -379.39932 -379.39932 0.42145559 4.4551534 1.6955393 -4.8863259 -379.39932 0 790300 -379.39932 -379.39932 -0.91770684 -0.83458716 -0.4708337 -1.4476996 -379.39932 0 790400 -379.39932 -379.39932 -0.26804259 -0.31300973 -0.23035921 -0.26075885 -379.39932 0 790500 -379.39932 -379.39932 5.4228847e-05 0.00041463234 0.00028781974 -0.00053976554 -379.39932 0 790516 -379.39932 -379.39932 0.0062768435 -0.0041232944 0.019637827 0.0033159978 -379.39932 0 Loop time of 4.53794 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.393391626 -379.399322582 -379.399322582 Force two-norm initial, final = 1.28364 1.80581e-05 Force max component initial, final = 1.15596 1.73273e-05 Final line search alpha, max atom move = 1 1.73273e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3347 | 3.3347 | 3.3347 | 0.0 | 73.48 Neigh | 0.51785 | 0.51785 | 0.51785 | 0.0 | 11.41 Comm | 0.16286 | 0.16286 | 0.16286 | 0.0 | 3.59 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.02 Other | | 0.5213 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 790516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790516 -379.22645 -379.22645 366.67294 -198.2243 -299.15773 1597.4009 -379.22645 0 790600 -379.23414 -379.23414 26.964087 49.423212 58.008861 -26.539811 -379.23414 0 790700 -379.2343 -379.2343 4.9354929 -4.7499269 7.3885549 12.167851 -379.2343 0 790800 -379.2343 -379.2343 1.3069005 0.6054152 1.4841037 1.8311826 -379.2343 0 790900 -379.2343 -379.2343 0.039953334 -0.05301469 0.16933613 0.0035385599 -379.2343 0 790932 -379.2343 -379.2343 -0.0053346739 0.0011108789 -0.0075382277 -0.0095766729 -379.2343 0 Loop time of 4.16296 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.226446962 -379.234298544 -379.234298544 Force two-norm initial, final = 1.51253 1.08723e-05 Force max component initial, final = 1.40927 8.4468e-06 Final line search alpha, max atom move = 1 8.4468e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9669 | 2.9669 | 2.9669 | 0.0 | 71.27 Neigh | 0.68031 | 0.68031 | 0.68031 | 0.0 | 16.34 Comm | 0.22766 | 0.22766 | 0.22766 | 0.0 | 5.47 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.02 Other | | 0.287 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 157 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 : 790932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790932 -379.04799 -379.04799 419.38321 -305.75419 -313.05827 1876.9621 -379.04799 0 791000 -379.05724 -379.05724 145.38435 153.67492 115.77905 166.69909 -379.05724 0 791100 -379.05748 -379.05748 5.8397272 5.831087 7.2772516 4.4108431 -379.05748 0 791200 -379.0575 -379.0575 0.27505923 1.5700368 1.9469555 -2.6918146 -379.0575 0 791300 -379.0575 -379.0575 0.28119895 0.020858572 -3.9633837 4.786122 -379.0575 0 791400 -379.0575 -379.0575 -0.51070062 0.12750701 -0.66584124 -0.99376762 -379.0575 0 791500 -379.0575 -379.0575 -0.29935869 -0.1431312 -0.42701603 -0.32792885 -379.0575 0 791600 -379.0575 -379.0575 -0.50409691 -0.41958594 -0.67892157 -0.4137832 -379.0575 0 791700 -379.0575 -379.0575 0.069210368 0.087748679 0.029058033 0.090824391 -379.0575 0 791800 -379.0575 -379.0575 0.0077412296 -0.024896551 0.0085087171 0.039611523 -379.0575 0 791900 -379.0575 -379.0575 6.1296173e-05 5.7256504e-05 7.7719428e-05 4.8912585e-05 -379.0575 0 792000 -379.0575 -379.0575 2.7788036e-06 4.0941879e-06 1.5606304e-06 2.6815926e-06 -379.0575 0 792059 -379.0575 -379.0575 -1.6456307e-08 -3.2271913e-07 1.6470536e-07 1.0864485e-07 -379.0575 0 Loop time of 9.9521 on 1 procs for 1127 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.047986599 -379.057500152 -379.057500152 Force two-norm initial, final = 1.76925 3.3891e-10 Force max component initial, final = 1.6564 2.84956e-10 Final line search alpha, max atom move = 1 2.84956e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3398 | 8.3398 | 8.3398 | 0.0 | 83.80 Neigh | 0.59772 | 0.59772 | 0.59772 | 0.0 | 6.01 Comm | 0.33321 | 0.33321 | 0.33321 | 0.0 | 3.35 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.02 Other | | 0.6785 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 139 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 : 792059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792059 -378.86947 -378.86947 497.0126 -293.37961 -206.89087 1991.3083 -378.86947 0 792100 -378.87896 -378.87896 -47.191004 27.879923 -199.76478 30.311846 -378.87896 0 792200 -378.87959 -378.87959 -51.262636 -24.001371 -84.10811 -45.678428 -378.87959 0 792300 -378.87967 -378.87967 0.9195015 0.71654563 -0.80233967 2.8442985 -378.87967 0 792400 -378.87968 -378.87968 -0.64897664 -1.756723 1.2991908 -1.4893976 -378.87968 0 792500 -378.87968 -378.87968 -0.020372708 0.0022858249 0.0803765 -0.14378045 -378.87968 0 792600 -378.87968 -378.87968 -0.00017253619 0.00060238098 -0.0021767639 0.0010567744 -378.87968 0 792667 -378.87968 -378.87968 -2.2855864e-06 -2.0053635e-06 -1.3244296e-06 -3.5269662e-06 -378.87968 0 Loop time of 5.75 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.869470801 -378.879675736 -378.879675736 Force two-norm initial, final = 1.85557 1.7417e-08 Force max component initial, final = 1.75792 3.27487e-09 Final line search alpha, max atom move = 1 3.27487e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2869 | 4.2869 | 4.2869 | 0.0 | 74.56 Neigh | 0.6105 | 0.6105 | 0.6105 | 0.0 | 10.62 Comm | 0.17709 | 0.17709 | 0.17709 | 0.0 | 3.08 Output | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.29 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.02 Other | | 0.6576 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 792667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792667 -378.70009 -378.70009 388.28361 -388.2034 -196.87928 1749.9335 -378.70009 0 792700 -378.70809 -378.70809 42.657626 58.286017 26.806543 42.880318 -378.70809 0 792800 -378.70879 -378.70879 2.5791322 4.9865875 -6.7074694 9.4582785 -378.70879 0 792900 -378.7088 -378.7088 -2.2600122 -3.3491038 -2.8427032 -0.58822968 -378.7088 0 793000 -378.7088 -378.7088 1.3007563 1.1027796 0.83223066 1.9672586 -378.7088 0 793100 -378.7088 -378.7088 0.12942713 0.20930064 0.1057603 0.073220457 -378.7088 0 793200 -378.7088 -378.7088 -0.011474359 0.017110613 -0.010600883 -0.040932805 -378.7088 0 793210 -378.7088 -378.7088 -0.0078260211 -0.058118097 -0.0037639848 0.038404019 -378.7088 0 Loop time of 4.90684 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.70009146 -378.708803213 -378.708803213 Force two-norm initial, final = 1.66294 6.31402e-05 Force max component initial, final = 1.54552 5.13598e-05 Final line search alpha, max atom move = 1 5.13598e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0114 | 4.0114 | 4.0114 | 0.0 | 81.75 Neigh | 0.41476 | 0.41476 | 0.41476 | 0.0 | 8.45 Comm | 0.16961 | 0.16961 | 0.16961 | 0.0 | 3.46 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.02 Other | | 0.3097 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 793210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793210 -378.70152 -378.70152 85.659369 24.830202 98.300614 133.84729 -378.70152 0 793300 -378.70156 -378.70156 0.73411534 0.83363576 0.11402859 1.2546817 -378.70156 0 793400 -378.70156 -378.70156 -0.056876973 -0.19487692 -0.19406271 0.21830872 -378.70156 0 793500 -378.70156 -378.70156 0.0030138151 0.030909589 -0.018657442 -0.0032107016 -378.70156 0 793600 -378.70156 -378.70156 -0.00015554396 2.2894481e-05 -0.00037814746 -0.0001113789 -378.70156 0 793700 -378.70156 -378.70156 -2.29436e-08 -1.4083377e-07 2.7496445e-07 -2.0296148e-07 -378.70156 0 793764 -378.70156 -378.70156 1.4964002e-08 2.5127144e-08 9.190226e-09 1.0574637e-08 -378.70156 0 Loop time of 4.60634 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 = -378.701523787 -378.701564783 -378.701564783 Force two-norm initial, final = 0.150539 2.66154e-11 Force max component initial, final = 0.118258 2.22022e-11 Final line search alpha, max atom move = 1 2.22022e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0008 | 4.0008 | 4.0008 | 0.0 | 86.85 Neigh | 0.096274 | 0.096274 | 0.096274 | 0.0 | 2.09 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 2.42 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.017425 | 0.017425 | 0.017425 | 0.0 | 0.38 Other | | 0.3801 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 793764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793764 -378.53571 -378.53571 341.24712 -461.19556 -120.79807 1605.735 -378.53571 0 793800 -378.54258 -378.54258 -3.1632725 2.5347047 15.03598 -27.060502 -378.54258 0 793900 -378.54302 -378.54302 -18.131268 -12.029463 -3.1331533 -39.231187 -378.54302 0 794000 -378.54303 -378.54303 0.68184249 -2.3677731 -0.69152178 5.1048223 -378.54303 0 794100 -378.54303 -378.54303 -0.20444461 -1.5247359 -1.6698967 2.5812988 -378.54303 0 794200 -378.54303 -378.54303 -0.32799961 -0.011806783 -0.57575286 -0.39643919 -378.54303 0 794300 -378.54303 -378.54303 -0.0098659595 -0.0071867557 -0.0033000529 -0.01911107 -378.54303 0 794400 -378.54303 -378.54303 -0.0019202181 -0.0026616106 -0.002157026 -0.0009420178 -378.54303 0 794500 -378.54303 -378.54303 2.9939376e-09 2.3012258e-06 -1.7596332e-05 1.5304088e-05 -378.54303 0 794577 -378.54303 -378.54303 -5.0774649e-09 1.2644136e-09 -1.1000879e-08 -5.4959293e-09 -378.54303 0 Loop time of 7.0969 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 = -378.535705479 -378.543026499 -378.543026499 Force two-norm initial, final = 1.54548 1.34427e-11 Force max component initial, final = 1.41881 9.72274e-12 Final line search alpha, max atom move = 1 9.72274e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6623 | 5.6623 | 5.6623 | 0.0 | 79.79 Neigh | 0.47552 | 0.47552 | 0.47552 | 0.0 | 6.70 Comm | 0.28885 | 0.28885 | 0.28885 | 0.0 | 4.07 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.03 Other | | 0.6681 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 794577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794577 -378.39405 -378.39405 312.72932 -402.97859 -121.08748 1462.254 -378.39405 0 794600 -378.39922 -378.39922 -298.56849 -429.46979 -300.94486 -165.29081 -378.39922 0 794700 -378.39995 -378.39995 15.634847 -9.4182645 11.809496 44.513308 -378.39995 0 794800 -378.39998 -378.39998 0.43980034 -3.8790589 2.4667458 2.7317141 -378.39998 0 794900 -378.39998 -378.39998 3.408249 3.7668347 3.1103265 3.3475859 -378.39998 0 795000 -378.39998 -378.39998 -0.30998795 -0.082637948 -1.0416514 0.19432547 -378.39998 0 795100 -378.39998 -378.39998 0.045085457 -0.16625472 0.43833303 -0.13682194 -378.39998 0 795200 -378.39998 -378.39998 0.034288455 -0.045267988 0.12676743 0.021365927 -378.39998 0 795300 -378.39998 -378.39998 -0.00026763083 1.0429362e-05 -0.0009195947 0.00010627285 -378.39998 0 795316 -378.39998 -378.39998 -0.00088505383 0.0086885096 0.0002116893 -0.01155536 -378.39998 0 Loop time of 6.50054 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.394053701 -378.39997858 -378.39997858 Force two-norm initial, final = 1.40318 1.28517e-05 Force max component initial, final = 1.29244 1.02122e-05 Final line search alpha, max atom move = 1 1.02122e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6857 | 4.6857 | 4.6857 | 0.0 | 72.08 Neigh | 0.37349 | 0.37349 | 0.37349 | 0.0 | 5.75 Comm | 0.37088 | 0.37088 | 0.37088 | 0.0 | 5.71 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.03 Other | | 1.068 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 795316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795316 -378.27414 -378.27414 410.32403 -183.09314 5.2597025 1408.8055 -378.27414 0 795400 -378.27905 -378.27905 -5.1395896 -4.2720688 3.7605679 -14.907268 -378.27905 0 795500 -378.27914 -378.27914 1.327018 2.3782096 -2.2337985 3.8366428 -378.27914 0 795600 -378.27914 -378.27914 0.27467467 -0.024318874 0.18306604 0.66527685 -378.27914 0 795700 -378.27914 -378.27914 -0.0008112 -0.006548394 0.0091094701 -0.0049946761 -378.27914 0 795797 -378.27914 -378.27914 -0.0073741047 -0.011143398 -0.0071734762 -0.0038054404 -378.27914 0 Loop time of 4.48907 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.27414289 -378.279141715 -378.279141715 Force two-norm initial, final = 1.30593 1.24488e-05 Force max component initial, final = 1.24557 9.85671e-06 Final line search alpha, max atom move = 1 9.85671e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2205 | 3.2205 | 3.2205 | 0.0 | 71.74 Neigh | 0.59029 | 0.59029 | 0.59029 | 0.0 | 13.15 Comm | 0.28998 | 0.28998 | 0.28998 | 0.0 | 6.46 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.02 Other | | 0.387 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 795797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795797 -378.17867 -378.17867 289.87686 -301.80561 17.408899 1154.0273 -378.17867 0 795800 -378.179 -378.179 759.88297 1384.9873 780.2382 114.42341 -378.179 0 795900 -378.18194 -378.18194 19.955677 -3.2322791 13.758848 49.340463 -378.18194 0 796000 -378.18201 -378.18201 -13.222209 -15.08594 -12.30287 -12.277819 -378.18201 0 796100 -378.18201 -378.18201 1.3781853 2.9178194 0.23690495 0.97983137 -378.18201 0 796200 -378.18201 -378.18201 -0.064851315 -0.0096945512 -0.11036002 -0.074499369 -378.18201 0 796251 -378.18201 -378.18201 0.0031782038 0.0080337858 0.024813682 -0.023312857 -378.18201 0 Loop time of 4.40229 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.178665167 -378.182010585 -378.182010585 Force two-norm initial, final = 1.09372 3.46901e-05 Force max component initial, final = 1.0207 2.19513e-05 Final line search alpha, max atom move = 1 2.19513e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2891 | 3.2891 | 3.2891 | 0.0 | 74.71 Neigh | 0.62625 | 0.62625 | 0.62625 | 0.0 | 14.23 Comm | 0.20077 | 0.20077 | 0.20077 | 0.0 | 4.56 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.02 Other | | 0.285 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 146 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 : 796251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796251 -378.10648 -378.10648 147.26539 -287.21995 -57.453607 786.46973 -378.10648 0 796300 -378.10812 -378.10812 -11.163276 -3.5228105 -13.493881 -16.473137 -378.10812 0 796400 -378.10821 -378.10821 -0.81108679 -1.7130206 -7.8989136 7.1786738 -378.10821 0 796500 -378.10821 -378.10821 -0.57254463 -0.87471589 -0.75496147 -0.087956513 -378.10821 0 796600 -378.10821 -378.10821 -0.33828591 -0.20068245 -0.54995407 -0.2642212 -378.10821 0 796700 -378.10821 -378.10821 -0.26138501 -0.58210798 -0.26047075 0.058423713 -378.10821 0 796800 -378.10821 -378.10821 -0.00050062605 0.015670891 0.0011859572 -0.018358727 -378.10821 0 796836 -378.10821 -378.10821 0.0098806717 0.055916852 0.00084444606 -0.027119283 -378.10821 0 Loop time of 5.1726 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.106478486 -378.108211691 -378.108211691 Force two-norm initial, final = 0.771968 6.08954e-05 Force max component initial, final = 0.695798 4.94841e-05 Final line search alpha, max atom move = 1 4.94841e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2157 | 4.2157 | 4.2157 | 0.0 | 81.50 Neigh | 0.33399 | 0.33399 | 0.33399 | 0.0 | 6.46 Comm | 0.15455 | 0.15455 | 0.15455 | 0.0 | 2.99 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.02 Other | | 0.4668 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 796836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796836 -378.05719 -378.05719 124.00748 -194.27538 -36.513567 602.8114 -378.05719 0 796900 -378.0582 -378.0582 39.639936 84.814138 62.021879 -27.916208 -378.0582 0 797000 -378.0583 -378.0583 5.983881 0.7879795 10.202574 6.9610897 -378.0583 0 797100 -378.05831 -378.05831 0.72878252 -3.6871644 2.6590357 3.2144762 -378.05831 0 797200 -378.05831 -378.05831 -0.12686373 -0.28546247 0.023564379 -0.11869309 -378.05831 0 797300 -378.05831 -378.05831 0.07579912 0.26179834 0.020600316 -0.055001295 -378.05831 0 797400 -378.05831 -378.05831 0.094704952 0.2552536 0.015828326 0.013032928 -378.05831 0 797500 -378.05831 -378.05831 0.11940987 0.20345729 0.098240626 0.056531678 -378.05831 0 797516 -378.05831 -378.05831 0.061435819 0.057119369 0.040790835 0.086397252 -378.05831 0 Loop time of 6.13279 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.057188676 -378.05830707 -378.05830707 Force two-norm initial, final = 0.579409 0.000116379 Force max component initial, final = 0.533408 7.64456e-05 Final line search alpha, max atom move = 1 7.64456e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5681 | 4.5681 | 4.5681 | 0.0 | 74.49 Neigh | 0.53259 | 0.53259 | 0.53259 | 0.0 | 8.68 Comm | 0.35779 | 0.35779 | 0.35779 | 0.0 | 5.83 Output | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.27 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.02 Other | | 0.6563 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797516 -378.03258 -378.03258 74.518717 -95.327685 -20.299702 339.18354 -378.03258 0 797600 -378.03292 -378.03292 -5.3738799 8.108064 -8.6944712 -15.535233 -378.03292 0 797700 -378.03294 -378.03294 -4.624756 -6.4168395 -8.9288116 1.4713833 -378.03294 0 797800 -378.03295 -378.03295 -0.96443433 0.61924946 -4.3092088 0.79665632 -378.03295 0 797900 -378.03295 -378.03295 -0.33475545 -0.15945786 0.70284761 -1.5476561 -378.03295 0 798000 -378.03295 -378.03295 -0.010906671 0.16273783 -0.019975161 -0.17548268 -378.03295 0 798100 -378.03295 -378.03295 0.04764696 0.069981134 0.20653947 -0.13357972 -378.03295 0 798123 -378.03295 -378.03295 -0.058434264 -0.029854537 -0.097176155 -0.048272099 -378.03295 0 Loop time of 5.29641 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.032583121 -378.032949972 -378.032949972 Force two-norm initial, final = 0.321226 0.000112887 Force max component initial, final = 0.300199 8.60161e-05 Final line search alpha, max atom move = 1 8.60161e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2449 | 4.2449 | 4.2449 | 0.0 | 80.15 Neigh | 0.4087 | 0.4087 | 0.4087 | 0.0 | 7.72 Comm | 0.20003 | 0.20003 | 0.20003 | 0.0 | 3.78 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.02 Other | | 0.4412 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798123 -378.0321 -378.0321 1.5334818 -0.97490515 -3.0817863 8.6571368 -378.0321 0 798200 -378.0322 -378.0322 -1.9674371 -2.08393 -1.7548607 -2.0635207 -378.0322 0 798300 -378.03221 -378.03221 -0.71035125 0.24965581 5.6584679 -8.0391775 -378.03221 0 798400 -378.03222 -378.03222 -0.5826567 -0.93206182 -0.67132247 -0.14458582 -378.03222 0 798500 -378.03222 -378.03222 -0.034118157 -0.02515748 -0.071651155 -0.0055458357 -378.03222 0 798600 -378.03222 -378.03222 -4.0901866e-05 -4.1088882e-05 -0.00010487102 2.3254298e-05 -378.03222 0 798605 -378.03222 -378.03222 6.2219064e-05 0.00049832404 -0.00025996725 -5.1699598e-05 -378.03222 0 Loop time of 4.20966 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.032099274 -378.032215157 -378.032215157 Force two-norm initial, final = 0.0357027 5.01392e-07 Force max component initial, final = 0.0122651 4.411e-07 Final line search alpha, max atom move = 1 4.411e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3924 | 3.3924 | 3.3924 | 0.0 | 80.59 Neigh | 0.27099 | 0.27099 | 0.27099 | 0.0 | 6.44 Comm | 0.16378 | 0.16378 | 0.16378 | 0.0 | 3.89 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.02 Other | | 0.3812 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 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 : 798605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798605 -378.05575 -378.05575 -70.419086 99.209718 6.7604234 -317.2274 -378.05575 0 798700 -378.05598 -378.05598 1.2629819 0.91732953 0.89705624 1.9745598 -378.05598 0 798800 -378.05599 -378.05599 0.75369534 4.3801595 0.89059543 -3.0096689 -378.05599 0 798900 -378.05599 -378.05599 -0.048747552 -0.10567029 -0.21502612 0.17445375 -378.05599 0 799000 -378.05599 -378.05599 -0.48243426 -0.44525022 -0.35256209 -0.64949047 -378.05599 0 799100 -378.05599 -378.05599 0.0086962934 0.00077996131 0.010794183 0.014514736 -378.05599 0 799135 -378.05599 -378.05599 0.00056028362 0.0018739095 0.0039112893 -0.004104348 -378.05599 0 Loop time of 4.61337 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.0557463 -378.055990947 -378.055990947 Force two-norm initial, final = 0.30219 5.4499e-06 Force max component initial, final = 0.280799 3.63311e-06 Final line search alpha, max atom move = 1 3.63311e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7215 | 3.7215 | 3.7215 | 0.0 | 80.67 Neigh | 0.32335 | 0.32335 | 0.32335 | 0.0 | 7.01 Comm | 0.19482 | 0.19482 | 0.19482 | 0.0 | 4.22 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.02 Other | | 0.3725 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 799135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799135 -378.10323 -378.10323 -140.87871 189.76777 22.266232 -634.67013 -378.10323 0 799200 -378.1041 -378.1041 -13.146946 -9.3043479 7.2207589 -37.35725 -378.1041 0 799300 -378.10417 -378.10417 -6.0796886 -9.101831 -13.83801 4.7007754 -378.10417 0 799400 -378.10418 -378.10418 -1.5864428 0.85556489 -1.7140891 -3.900804 -378.10418 0 799500 -378.10418 -378.10418 -0.001919963 0.96862824 0.1217233 -1.0961114 -378.10418 0 799600 -378.10418 -378.10418 -1.7068345 -1.7290381 -1.2126633 -2.1788023 -378.10418 0 799700 -378.10418 -378.10418 0.0050463321 -0.089766268 -0.1312779 0.23618317 -378.10418 0 799800 -378.10418 -378.10418 -0.014812975 0.12870267 -0.16134296 -0.011798628 -378.10418 0 799900 -378.10418 -378.10418 -0.00048033275 -0.00021615691 -0.00020289179 -0.0010219496 -378.10418 0 800000 -378.10418 -378.10418 -5.5294374e-08 -3.6866575e-08 -6.9648514e-08 -5.9368033e-08 -378.10418 0 800004 -378.10418 -378.10418 -3.703884e-07 5.6520199e-07 -1.7845239e-06 1.0815671e-07 -378.10418 0 Loop time of 7.66953 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.103233798 -378.104178359 -378.104178359 Force two-norm initial, final = 0.60287 1.76181e-09 Force max component initial, final = 0.561748 1.57927e-09 Final line search alpha, max atom move = 1 1.57927e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1321 | 6.1321 | 6.1321 | 0.0 | 79.95 Neigh | 0.5042 | 0.5042 | 0.5042 | 0.0 | 6.57 Comm | 0.30646 | 0.30646 | 0.30646 | 0.0 | 4.00 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 0.02 Other | | 0.7246 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 800004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800004 -378.17564 -378.17564 -236.91277 129.42291 28.689034 -868.85025 -378.17564 0 800100 -378.17752 -378.17752 48.453927 79.927463 119.59849 -54.164175 -378.17752 0 800200 -378.17756 -378.17756 -7.2096933 -17.015567 -0.68535534 -3.9281578 -378.17756 0 800300 -378.17756 -378.17756 0.27172369 1.7119478 -4.0773339 3.1805572 -378.17756 0 800400 -378.17756 -378.17756 -0.27592056 -0.3931025 -1.0939002 0.65924106 -378.17756 0 800448 -378.17756 -378.17756 -0.0044007899 -0.077100288 -0.020992353 0.084890272 -378.17756 0 Loop time of 4.08464 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.175643626 -378.177561542 -378.177561542 Force two-norm initial, final = 0.804824 0.000104026 Force max component initial, final = 0.768897 7.51257e-05 Final line search alpha, max atom move = 1 7.51257e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2621 | 3.2621 | 3.2621 | 0.0 | 79.86 Neigh | 0.37867 | 0.37867 | 0.37867 | 0.0 | 9.27 Comm | 0.095204 | 0.095204 | 0.095204 | 0.0 | 2.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.02 Other | | 0.3476 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 98 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 : 800448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800448 -378.27302 -378.27302 -285.36948 196.96433 47.849283 -1100.9221 -378.27302 0 800500 -378.27596 -378.27596 -13.989453 -65.917439 13.044064 10.905015 -378.27596 0 800600 -378.27611 -378.27611 8.2764053 10.599249 9.6673218 4.5626445 -378.27611 0 800700 -378.27613 -378.27613 -2.1418642 -1.2172613 -4.6299115 -0.57841975 -378.27613 0 800800 -378.27613 -378.27613 0.11910213 0.22998164 0.051719204 0.075605558 -378.27613 0 800897 -378.27613 -378.27613 -1.7703868e-05 -1.3390946e-06 -8.0775919e-05 2.9003408e-05 -378.27613 0 Loop time of 4.27017 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.273019107 -378.276127396 -378.276127396 Force two-norm initial, final = 1.02567 1.4929e-07 Force max component initial, final = 0.974046 7.14492e-08 Final line search alpha, max atom move = 1 7.14492e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2712 | 3.2712 | 3.2712 | 0.0 | 76.61 Neigh | 0.56788 | 0.56788 | 0.56788 | 0.0 | 13.30 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 3.14 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.017241 | 0.017241 | 0.017241 | 0.0 | 0.40 Other | | 0.2795 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 800897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800897 -378.39382 -378.39382 -281.97329 278.31912 76.223562 -1200.4626 -378.39382 0 800900 -378.39432 -378.39432 -271.76341 -178.66661 -116.63476 -519.98888 -378.39432 0 801000 -378.39793 -378.39793 -29.1352 -44.247782 -50.098679 6.9408624 -378.39793 0 801100 -378.39799 -378.39799 0.59374062 0.13768202 -0.37277998 2.0163198 -378.39799 0 801200 -378.39799 -378.39799 0.39020382 2.6182741 -0.19382292 -1.2538398 -378.39799 0 801300 -378.39799 -378.39799 0.16869165 0.16740373 0.1733925 0.16527872 -378.39799 0 801400 -378.39799 -378.39799 -0.0082189522 -0.011025565 -0.0085546815 -0.0050766103 -378.39799 0 801417 -378.39799 -378.39799 0.0036230417 0.00088990459 -0.00089827255 0.010877493 -378.39799 0 Loop time of 5.6686 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.393818821 -378.397994283 -378.397994283 Force two-norm initial, final = 1.13772 1.68401e-05 Force max component initial, final = 1.06182 9.62188e-06 Final line search alpha, max atom move = 1 9.62188e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8802 | 3.8802 | 3.8802 | 0.0 | 68.45 Neigh | 1.0992 | 1.0992 | 1.0992 | 0.0 | 19.39 Comm | 0.27647 | 0.27647 | 0.27647 | 0.0 | 4.88 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.02 Other | | 0.4113 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 294 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801417 -378.5358 -378.5358 -321.45622 302.49775 104.18364 -1371.05 -378.5358 0 801500 -378.54122 -378.54122 28.250723 57.209254 30.671376 -3.1284594 -378.54122 0 801600 -378.54137 -378.54137 10.450202 8.8537262 22.129483 0.36739781 -378.54137 0 801700 -378.54138 -378.54138 -0.78932933 -0.052489921 0.18092166 -2.4964197 -378.54138 0 801800 -378.54138 -378.54138 0.14851987 0.093196502 0.35515772 -0.0027946253 -378.54138 0 801900 -378.54138 -378.54138 -0.021540823 -0.066225607 0.029016945 -0.027413806 -378.54138 0 801919 -378.54138 -378.54138 0.0044356086 0.0070042128 0.012676747 -0.0063741337 -378.54138 0 Loop time of 4.9677 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 = -378.535798162 -378.54138057 -378.54138057 Force two-norm initial, final = 1.29807 2.321e-05 Force max component initial, final = 1.21236 1.12063e-05 Final line search alpha, max atom move = 1 1.12063e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.455 | 3.455 | 3.455 | 0.0 | 69.55 Neigh | 0.70203 | 0.70203 | 0.70203 | 0.0 | 14.13 Comm | 0.2022 | 0.2022 | 0.2022 | 0.0 | 4.07 Output | 0.016528 | 0.016528 | 0.016528 | 0.0 | 0.33 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.02 Other | | 0.5908 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 178 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 : 801919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801919 -378.6941 -378.6941 -300.27396 438.37573 144.49338 -1483.691 -378.6941 0 802000 -378.70073 -378.70073 31.650112 -5.9278073 47.675286 53.202859 -378.70073 0 802100 -378.70091 -378.70091 -2.5195207 -21.483524 5.5963024 8.3286596 -378.70091 0 802200 -378.70093 -378.70093 0.62884861 -1.5485434 1.3070448 2.1280445 -378.70093 0 802300 -378.70093 -378.70093 0.072294629 0.082065454 0.059862355 0.07495608 -378.70093 0 802400 -378.70093 -378.70093 -0.064634956 -0.13698651 -0.055151245 -0.0017671148 -378.70093 0 802500 -378.70093 -378.70093 0.071251725 0.15830326 0.037994407 0.017457505 -378.70093 0 802519 -378.70093 -378.70093 0.018664951 0.017388929 0.0092107038 0.02939522 -378.70093 0 Loop time of 5.82659 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 = -378.694099569 -378.700926484 -378.700926484 Force two-norm initial, final = 1.4312 3.8752e-05 Force max component initial, final = 1.31154 2.59882e-05 Final line search alpha, max atom move = 1 2.59882e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4277 | 4.4277 | 4.4277 | 0.0 | 75.99 Neigh | 0.72547 | 0.72547 | 0.72547 | 0.0 | 12.45 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 4.49 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.02 Other | | 0.4104 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 192 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802519 -378.86481 -378.86481 -366.60519 382.78103 98.349854 -1580.9465 -378.86481 0 802600 -378.87254 -378.87254 31.405541 81.419989 27.68597 -14.889336 -378.87254 0 802700 -378.8728 -378.8728 3.037846 -3.8822087 -1.9230268 14.918774 -378.8728 0 802800 -378.87283 -378.87283 1.3008166 0.46550446 4.6768476 -1.2399022 -378.87283 0 802900 -378.87283 -378.87283 -0.38435976 0.47748863 -3.4033298 1.7727619 -378.87283 0 803000 -378.87283 -378.87283 0.27293104 -0.0939944 -0.21470073 1.1274882 -378.87283 0 803100 -378.87283 -378.87283 0.40559373 -0.016958966 -0.073560474 1.3073006 -378.87283 0 803200 -378.87283 -378.87283 0.33394841 0.067992039 0.056094907 0.87775829 -378.87283 0 803300 -378.87283 -378.87283 -0.090551735 0.031473412 0.072959441 -0.37608806 -378.87283 0 803400 -378.87283 -378.87283 -0.080284135 0.012653766 0.01485219 -0.26835836 -378.87283 0 803500 -378.87283 -378.87283 -0.0098541829 -0.067679655 -0.0484238 0.086540907 -378.87283 0 803600 -378.87283 -378.87283 0.0047775122 0.0078485661 0.015692453 -0.0092084821 -378.87283 0 803700 -378.87283 -378.87283 4.5426201e-08 -5.2774565e-06 2.6039709e-06 2.8097643e-06 -378.87283 0 803761 -378.87283 -378.87283 -2.0895971e-08 -2.2834882e-08 -2.6804572e-08 -1.3048458e-08 -378.87283 0 Loop time of 11.3027 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.864806537 -378.872832645 -378.872832645 Force two-norm initial, final = 1.50387 4.72728e-11 Force max component initial, final = 1.39705 2.36789e-11 Final line search alpha, max atom move = 1 2.36789e-11 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8594 | 8.8594 | 8.8594 | 0.0 | 78.38 Neigh | 0.95717 | 0.95717 | 0.95717 | 0.0 | 8.47 Comm | 0.45616 | 0.45616 | 0.45616 | 0.0 | 4.04 Output | 0.016759 | 0.016759 | 0.016759 | 0.0 | 0.15 Modify | 0.023139 | 0.023139 | 0.023139 | 0.0 | 0.20 Other | | 0.9901 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 237 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803761 -379.04272 -379.04272 -303.66446 368.33101 189.02627 -1468.3507 -379.04272 0 803800 -379.04981 -379.04981 -17.606354 -121.68912 -153.80358 222.67364 -379.04981 0 803900 -379.05088 -379.05088 42.529136 43.59145 47.219624 36.776334 -379.05088 0 804000 -379.0511 -379.0511 -13.36081 7.5734704 -23.778252 -23.877649 -379.0511 0 804100 -379.05114 -379.05114 -11.507637 -12.174866 -13.452228 -8.8958164 -379.05114 0 804200 -379.05115 -379.05115 -0.0081458587 0.47482901 -0.19074423 -0.30852236 -379.05115 0 804300 -379.05115 -379.05115 -0.010172117 0.019747945 -0.031932935 -0.01833136 -379.05115 0 804400 -379.05115 -379.05115 -0.0019549169 -0.0012395591 -0.0028489885 -0.0017762032 -379.05115 0 804430 -379.05115 -379.05115 -0.00073514663 -0.0012231687 0.0019718109 -0.0029540821 -379.05115 0 Loop time of 7.27384 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.042718572 -379.05114751 -379.05114751 Force two-norm initial, final = 1.41702 3.46632e-06 Force max component initial, final = 1.29705 2.61001e-06 Final line search alpha, max atom move = 1 2.61001e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2143 | 5.2143 | 5.2143 | 0.0 | 71.69 Neigh | 1.4979 | 1.4979 | 1.4979 | 0.0 | 20.59 Comm | 0.22441 | 0.22441 | 0.22441 | 0.0 | 3.09 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.02 Other | | 0.3355 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 375 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804430 -379.21902 -379.21902 -175.78418 329.34093 301.80037 -1158.4938 -379.21902 0 804500 -379.22655 -379.22655 40.143488 61.652429 -23.097299 81.875333 -379.22655 0 804600 -379.22675 -379.22675 11.258671 2.2469858 3.4869744 28.042054 -379.22675 0 804700 -379.22677 -379.22677 -0.55356293 -3.981372 4.3746864 -2.0540032 -379.22677 0 804800 -379.22677 -379.22677 -0.97350353 -2.9417457 1.8308313 -1.8095961 -379.22677 0 804900 -379.22677 -379.22677 0.025112793 0.015156598 0.034102557 0.026079224 -379.22677 0 804995 -379.22677 -379.22677 -0.0010111171 0.0024956786 -0.0026437544 -0.0028852755 -379.22677 0 Loop time of 6.046 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.219015029 -379.226769473 -379.226769473 Force two-norm initial, final = 1.176 4.12264e-06 Force max component initial, final = 1.02292 2.54825e-06 Final line search alpha, max atom move = 1 2.54825e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9531 | 3.9531 | 3.9531 | 0.0 | 65.38 Neigh | 1.1652 | 1.1652 | 1.1652 | 0.0 | 19.27 Comm | 0.30214 | 0.30214 | 0.30214 | 0.0 | 5.00 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.02 Other | | 0.6241 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 293 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804995 -379.38365 -379.38365 -221.67503 204.92175 361.46399 -1231.4108 -379.38365 0 805000 -379.38556 -379.38556 2214.0067 2126.9256 2521.7571 1993.3374 -379.38556 0 805100 -379.39053 -379.39053 -6.5026635 -10.114893 -27.13291 17.739812 -379.39053 0 805200 -379.39061 -379.39061 6.7506668 4.1232835 5.8368723 10.291844 -379.39061 0 805300 -379.39061 -379.39061 -2.5338828 -2.6367479 -1.6049906 -3.3599099 -379.39061 0 805400 -379.39061 -379.39061 -0.51099485 -1.2388869 -1.8151369 1.5210392 -379.39061 0 805500 -379.39061 -379.39061 0.010757569 0.011904154 0.041737931 -0.021369378 -379.39061 0 805600 -379.39061 -379.39061 0.00030261643 7.6030504e-05 0.00015245156 0.00067936723 -379.39061 0 805700 -379.39061 -379.39061 7.8324787e-08 -2.7983342e-06 5.8542393e-06 -2.8209307e-06 -379.39061 0 805787 -379.39061 -379.39061 -1.2318488e-08 -3.9696036e-08 -1.8786505e-08 2.1527076e-08 -379.39061 0 Loop time of 7.33443 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 = -379.383652086 -379.390611291 -379.390611291 Force two-norm initial, final = 1.21583 5.55653e-11 Force max component initial, final = 1.08699 3.50258e-11 Final line search alpha, max atom move = 1 3.50258e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7261 | 5.7261 | 5.7261 | 0.0 | 78.07 Neigh | 0.72478 | 0.72478 | 0.72478 | 0.0 | 9.88 Comm | 0.36273 | 0.36273 | 0.36273 | 0.0 | 4.95 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.02 Other | | 0.5188 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 174 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 : 805787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805787 -379.52777 -379.52777 -180.72677 62.459969 433.46869 -1038.109 -379.52777 0 805800 -379.53191 -379.53191 199.0633 -43.284557 331.21256 309.26189 -379.53191 0 805900 -379.53305 -379.53305 -41.79411 -61.644581 -67.684132 3.9463823 -379.53305 0 806000 -379.53317 -379.53317 10.905116 -2.5035323 -2.5405691 37.75945 -379.53317 0 806100 -379.53318 -379.53318 -6.8020474 -7.8151908 -6.3090017 -6.2819497 -379.53318 0 806200 -379.53318 -379.53318 0.040478952 0.05858805 -0.27786657 0.34071538 -379.53318 0 806300 -379.53318 -379.53318 -0.25732474 -0.027190305 0.24429187 -0.9890758 -379.53318 0 806400 -379.53318 -379.53318 0.23499597 0.06744484 0.36455638 0.2729867 -379.53318 0 806500 -379.53318 -379.53318 0.0003982805 0.00039676066 -0.0010068542 0.001804935 -379.53318 0 806600 -379.53318 -379.53318 0.00066751919 0.00013164567 0.0020133468 -0.00014243493 -379.53318 0 806700 -379.53318 -379.53318 5.9613751e-07 1.6489024e-06 -2.8874598e-07 4.2825608e-07 -379.53318 0 806800 -379.53318 -379.53318 1.6339049e-08 8.4521256e-08 -2.1827137e-09 -3.3321394e-08 -379.53318 0 806900 -379.53318 -379.53318 -1.0719153e-08 -2.1876575e-08 -1.594818e-08 5.6672951e-09 -379.53318 0 806988 -379.53318 -379.53318 -7.8011328e-09 -7.3995261e-09 -1.6890018e-08 8.8614557e-10 -379.53318 0 Loop time of 11.3886 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.527773988 -379.533178212 -379.533178212 Force two-norm initial, final = 1.0549 1.66544e-11 Force max component initial, final = 0.916117 1.48996e-11 Final line search alpha, max atom move = 1 1.48996e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4301 | 8.4301 | 8.4301 | 0.0 | 74.02 Neigh | 1.3422 | 1.3422 | 1.3422 | 0.0 | 11.79 Comm | 0.58128 | 0.58128 | 0.58128 | 0.0 | 5.10 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.018778 | 0.018778 | 0.018778 | 0.0 | 0.16 Other | | 1.016 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 328 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806988 -379.64246 -379.64246 -125.64215 -100.11077 505.18943 -782.00512 -379.64246 0 807000 -379.64516 -379.64516 -24.05362 49.899053 2.0641411 -124.12405 -379.64516 0 807100 -379.64582 -379.64582 36.47729 39.932795 45.830317 23.668759 -379.64582 0 807200 -379.64589 -379.64589 4.5631224 9.4585273 3.2428057 0.98803406 -379.64589 0 807300 -379.64589 -379.64589 -0.0077839296 -0.13077748 -0.039546627 0.14697232 -379.64589 0 807400 -379.64589 -379.64589 0.0031902402 -0.0064119296 0.034704247 -0.018721597 -379.64589 0 807500 -379.64589 -379.64589 -6.183926e-05 0.00067277924 -0.00030277528 -0.00055552173 -379.64589 0 807600 -379.64589 -379.64589 -2.3776719e-05 -7.6625833e-06 -2.8188805e-05 -3.5478769e-05 -379.64589 0 807700 -379.64589 -379.64589 -2.2189688e-08 -4.9152407e-08 -3.5961209e-08 1.8544552e-08 -379.64589 0 807800 -379.64589 -379.64589 2.8298836e-09 5.6818086e-09 -2.0464966e-09 4.8543389e-09 -379.64589 0 807813 -379.64589 -379.64589 -2.592738e-09 -1.692019e-10 -5.4295475e-09 -2.1794646e-09 -379.64589 0 Loop time of 7.9504 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.642455236 -379.64589409 -379.64589409 Force two-norm initial, final = 0.873016 6.96209e-12 Force max component initial, final = 0.689961 4.78859e-12 Final line search alpha, max atom move = 1 4.78859e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9231 | 5.9231 | 5.9231 | 0.0 | 74.50 Neigh | 0.99638 | 0.99638 | 0.99638 | 0.0 | 12.53 Comm | 0.34485 | 0.34485 | 0.34485 | 0.0 | 4.34 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.01 Modify | 0.0019085 | 0.0019085 | 0.0019085 | 0.0 | 0.02 Other | | 0.6837 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 236 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807813 -379.7213 -379.7213 10.492853 -248.57459 576.77491 -296.72176 -379.7213 0 807900 -379.72272 -379.72272 11.233755 6.7038141 5.7124838 21.284968 -379.72272 0 808000 -379.72275 -379.72275 1.5954554 6.2280408 4.1096149 -5.5512896 -379.72275 0 808100 -379.72275 -379.72275 -0.064064908 -0.97510974 -0.23240294 1.015318 -379.72275 0 808200 -379.72275 -379.72275 -0.059376845 -0.094067203 0.10110186 -0.18516519 -379.72275 0 808300 -379.72275 -379.72275 -0.020372257 -0.051426848 -0.016902784 0.0072128594 -379.72275 0 808400 -379.72275 -379.72275 -0.006500321 -0.0086283614 0.0011427665 -0.012015368 -379.72275 0 808500 -379.72275 -379.72275 -0.0011220712 -0.0023117461 -0.00096114179 -9.3325785e-05 -379.72275 0 808545 -379.72275 -379.72275 -1.5072922e-06 -5.9435717e-05 -6.3848747e-05 0.00011876259 -379.72275 0 Loop time of 6.74586 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.721303217 -379.722750208 -379.722750208 Force two-norm initial, final = 0.642278 1.69347e-07 Force max component initial, final = 0.508806 1.04782e-07 Final line search alpha, max atom move = 1 1.04782e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9076 | 4.9076 | 4.9076 | 0.0 | 72.75 Neigh | 0.74169 | 0.74169 | 0.74169 | 0.0 | 10.99 Comm | 0.34549 | 0.34549 | 0.34549 | 0.0 | 5.12 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.02 Other | | 0.7491 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 152 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808545 -379.76447 -379.76447 141.54617 -156.78839 643.85523 -62.428323 -379.76447 0 808600 -379.76484 -379.76484 6.6566271 7.8540827 5.5596598 6.5561387 -379.76484 0 808700 -379.76484 -379.76484 0.16652476 0.70631432 0.78832277 -0.99506282 -379.76484 0 808800 -379.76484 -379.76484 0.30325662 0.39541826 0.80197768 -0.28762608 -379.76484 0 808900 -379.76484 -379.76484 0.11640904 0.10996454 0.29862158 -0.059359006 -379.76484 0 809000 -379.76484 -379.76484 0.0001843188 0.0012190579 -0.0018221689 0.0011560674 -379.76484 0 809100 -379.76484 -379.76484 6.92232e-05 0.00012829297 1.9621189e-05 5.9755438e-05 -379.76484 0 809200 -379.76484 -379.76484 7.8385801e-09 1.7026175e-08 1.7524152e-08 -1.1034587e-08 -379.76484 0 809231 -379.76484 -379.76484 6.0622946e-09 -2.094958e-08 4.4570376e-08 -5.4339118e-09 -379.76484 0 Loop time of 5.73994 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 = -379.764467787 -379.764844574 -379.764844574 Force two-norm initial, final = 0.595682 4.43348e-11 Force max component initial, final = 0.567953 3.93083e-11 Final line search alpha, max atom move = 1 3.93083e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2339 | 5.2339 | 5.2339 | 0.0 | 91.18 Neigh | 0.15223 | 0.15223 | 0.15223 | 0.0 | 2.65 Comm | 0.070528 | 0.070528 | 0.070528 | 0.0 | 1.23 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.034111 | 0.034111 | 0.034111 | 0.0 | 0.59 Other | | 0.2489 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 809231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809231 -379.77534 -379.77534 124.18387 -312.58057 652.77334 32.358827 -379.77534 0 809300 -379.77548 -379.77548 -3.1429883 -2.3331969 -3.9103003 -3.1854677 -379.77548 0 809400 -379.77548 -379.77548 -0.05435012 0.012116971 -0.46709629 0.29192896 -379.77548 0 809500 -379.77548 -379.77548 -0.77331293 -0.46958755 -0.89428056 -0.9560707 -379.77548 0 809600 -379.77548 -379.77548 0.038280287 0.019036598 -0.009871058 0.10567532 -379.77548 0 809700 -379.77548 -379.77548 -0.018334168 -0.030395271 -0.025000838 0.00039360416 -379.77548 0 809800 -379.77548 -379.77548 -6.0387281e-05 -0.00051602887 0.00063405361 -0.00029918658 -379.77548 0 809822 -379.77548 -379.77548 -0.00035729472 -0.00057299228 -0.00077707736 0.00027818549 -379.77548 0 Loop time of 5.0122 on 1 procs for 591 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 = -379.775343771 -379.775481732 -379.775481732 Force two-norm initial, final = 0.639514 8.88539e-07 Force max component initial, final = 0.575879 6.8538e-07 Final line search alpha, max atom move = 1 6.8538e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.354 | 4.354 | 4.354 | 0.0 | 86.87 Neigh | 0.04436 | 0.04436 | 0.04436 | 0.0 | 0.89 Comm | 0.14753 | 0.14753 | 0.14753 | 0.0 | 2.94 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.03 Other | | 0.4648 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 809822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809822 -379.75822 -379.75822 -86.65986 -827.2278 497.73032 69.517907 -379.75822 0 809900 -379.75848 -379.75848 1.7966858 3.1635853 -0.25155047 2.4780226 -379.75848 0 810000 -379.75848 -379.75848 0.085751184 -0.74915872 0.031550025 0.97486225 -379.75848 0 810100 -379.75848 -379.75848 -0.57281753 -0.70653218 -0.72251963 -0.28940079 -379.75848 0 810200 -379.75848 -379.75848 -0.46170619 -0.59581754 -0.53528055 -0.25402048 -379.75848 0 810300 -379.75848 -379.75848 -0.0036914 -0.011952902 -0.0055570131 0.0064357155 -379.75848 0 810400 -379.75848 -379.75848 -3.1651447e-05 -0.00017907277 5.6545997e-05 2.7572429e-05 -379.75848 0 810438 -379.75848 -379.75848 8.6219966e-06 3.8782439e-05 -5.5530341e-05 4.2613892e-05 -379.75848 0 Loop time of 5.24771 on 1 procs for 616 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 = -379.758215902 -379.758480511 -379.758480511 Force two-norm initial, final = 0.854692 8.38622e-08 Force max component initial, final = 0.72985 4.89746e-08 Final line search alpha, max atom move = 1 4.89746e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5435 | 4.5435 | 4.5435 | 0.0 | 86.58 Neigh | 0.060248 | 0.060248 | 0.060248 | 0.0 | 1.15 Comm | 0.13563 | 0.13563 | 0.13563 | 0.0 | 2.58 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.03 Other | | 0.5067 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 810438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810438 -379.72321 -379.72321 -198.71927 -853.78337 441.35553 -183.72995 -379.72321 0 810500 -379.72365 -379.72365 17.029611 28.354395 31.074604 -8.3401652 -379.72365 0 810600 -379.72368 -379.72368 -0.88532589 7.5473631 -6.5294256 -3.6739152 -379.72368 0 810700 -379.72368 -379.72368 1.0780331 0.22024925 -0.50481692 3.5186669 -379.72368 0 810800 -379.72368 -379.72368 0.15799552 -1.95949 1.6639658 0.76951078 -379.72368 0 810900 -379.72368 -379.72368 0.46892214 0.39218249 0.86782471 0.14675921 -379.72368 0 811000 -379.72368 -379.72368 0.24135264 0.019737039 0.29040198 0.4139189 -379.72368 0 811100 -379.72368 -379.72368 0.39906355 0.7107978 0.39661149 0.08978135 -379.72368 0 811200 -379.72368 -379.72368 -0.074831647 -0.074882893 -0.11580658 -0.033805468 -379.72368 0 811258 -379.72368 -379.72368 -0.0026022549 0.01882801 0.017492019 -0.044126794 -379.72368 0 Loop time of 7.50455 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 = -379.723208475 -379.723684417 -379.723684417 Force two-norm initial, final = 0.866631 4.5977e-05 Force max component initial, final = 0.753231 3.89259e-05 Final line search alpha, max atom move = 1 3.89259e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9329 | 5.9329 | 5.9329 | 0.0 | 79.06 Neigh | 0.5842 | 0.5842 | 0.5842 | 0.0 | 7.78 Comm | 0.24645 | 0.24645 | 0.24645 | 0.0 | 3.28 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.02 Other | | 0.7389 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 116 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 : 811258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811258 -379.67756 -379.67756 -13.596409 -720.4451 390.35457 289.30131 -379.67756 0 811300 -379.67813 -379.67813 -9.3389928 -9.0307249 -8.5342434 -10.45201 -379.67813 0 811400 -379.67815 -379.67815 0.20946172 0.12971364 0.13408017 0.36459134 -379.67815 0 811500 -379.67815 -379.67815 -0.44315364 -0.3683459 0.10525794 -1.066373 -379.67815 0 811600 -379.67815 -379.67815 -0.02561372 0.078145463 -0.043051791 -0.11193483 -379.67815 0 811697 -379.67815 -379.67815 0.03635406 0.033563163 0.050193328 0.025305689 -379.67815 0 Loop time of 4.0312 on 1 procs for 439 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 = -379.677555286 -379.678150055 -379.678150055 Force two-norm initial, final = 0.77502 5.81016e-05 Force max component initial, final = 0.635503 4.42647e-05 Final line search alpha, max atom move = 1 4.42647e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1518 | 3.1518 | 3.1518 | 0.0 | 78.18 Neigh | 0.26389 | 0.26389 | 0.26389 | 0.0 | 6.55 Comm | 0.23026 | 0.23026 | 0.23026 | 0.0 | 5.71 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.03 Other | | 0.3841 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 811697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811697 -379.62831 -379.62831 -100.59469 -646.82332 349.22803 -4.1887953 -379.62831 0 811700 -379.6285 -379.6285 -78.830286 -351.66592 -74.112135 189.2872 -379.6285 0 811800 -379.62893 -379.62893 0.42432434 -0.021894813 0.68588757 0.60898025 -379.62893 0 811900 -379.62895 -379.62895 0.75254064 -2.408939 5.9027546 -1.2361937 -379.62895 0 812000 -379.62896 -379.62896 0.136186 0.52394946 0.70565883 -0.82105028 -379.62896 0 812091 -379.62896 -379.62896 -0.010170638 -0.010249947 -0.010100896 -0.010161071 -379.62896 0 Loop time of 3.82502 on 1 procs for 394 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 = -379.628309132 -379.62895729 -379.62895729 Force two-norm initial, final = 0.659231 1.86844e-05 Force max component initial, final = 0.570556 9.04346e-06 Final line search alpha, max atom move = 1 9.04346e-06 Iterations, force evaluations = 394 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8773 | 2.8773 | 2.8773 | 0.0 | 75.22 Neigh | 0.49909 | 0.49909 | 0.49909 | 0.0 | 13.05 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 3.31 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.02 Other | | 0.3209 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 812091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812091 -379.58289 -379.58289 106.53454 -441.27729 361.92622 398.95469 -379.58289 0 812100 -379.58323 -379.58323 -38.134685 -56.027898 4.1736739 -62.549831 -379.58323 0 812200 -379.58354 -379.58354 1.4253274 -0.12512296 0.24627371 4.1548316 -379.58354 0 812300 -379.58355 -379.58355 0.24460991 0.17743127 0.15174344 0.40465501 -379.58355 0 812400 -379.58355 -379.58355 0.032196396 0.042067346 0.02928929 0.02523255 -379.58355 0 812442 -379.58355 -379.58355 0.0078039723 0.0068811541 0.0074909112 0.0090398518 -379.58355 0 Loop time of 3.36809 on 1 procs for 351 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582888412 -379.583548103 -379.583548103 Force two-norm initial, final = 0.626397 1.44127e-05 Force max component initial, final = 0.389218 7.9729e-06 Final line search alpha, max atom move = 1 7.9729e-06 Iterations, force evaluations = 351 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5999 | 2.5999 | 2.5999 | 0.0 | 77.19 Neigh | 0.35777 | 0.35777 | 0.35777 | 0.0 | 10.62 Comm | 0.057544 | 0.057544 | 0.057544 | 0.0 | 1.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.3519 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 812442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812442 -379.54717 -379.54717 89.194936 -316.87957 264.23882 320.22556 -379.54717 0 812500 -379.54757 -379.54757 3.1247773 2.9351044 2.3545021 4.0847252 -379.54757 0 812600 -379.54758 -379.54758 0.023379793 -0.38389036 0.068322447 0.38570729 -379.54758 0 812700 -379.54758 -379.54758 -0.39928326 -0.48729313 -0.53282144 -0.1777352 -379.54758 0 812800 -379.54758 -379.54758 0.29866098 0.63087181 0.6582417 -0.39313057 -379.54758 0 812900 -379.54758 -379.54758 0.0014679706 0.0016761781 0.0016818531 0.0010458806 -379.54758 0 813000 -379.54758 -379.54758 8.2255741e-05 2.8614134e-05 -7.0397803e-05 0.00028855089 -379.54758 0 813100 -379.54758 -379.54758 5.466644e-08 2.3498362e-07 3.0450812e-08 -1.0143512e-07 -379.54758 0 813200 -379.54758 -379.54758 -4.5101733e-09 -2.8871561e-08 -6.9620382e-10 1.6037245e-08 -379.54758 0 813300 -379.54758 -379.54758 -1.0806481e-08 -2.5615577e-08 -1.4065701e-09 -5.3972944e-09 -379.54758 0 813355 -379.54758 -379.54758 2.0075797e-09 -1.0757592e-09 2.7972394e-09 4.3012591e-09 -379.54758 0 Loop time of 7.97011 on 1 procs for 913 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 = -379.547168343 -379.547584894 -379.547584894 Force two-norm initial, final = 0.471186 5.4738e-12 Force max component initial, final = 0.28247 3.79397e-12 Final line search alpha, max atom move = 1 3.79397e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6756 | 6.6756 | 6.6756 | 0.0 | 83.76 Neigh | 0.24851 | 0.24851 | 0.24851 | 0.0 | 3.12 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 2.39 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.01 Modify | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 0.02 Other | | 0.8532 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 813355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813355 -379.52413 -379.52413 -52.472169 -320.83157 75.868433 87.546631 -379.52413 0 813400 -379.52426 -379.52426 1.0803062 -1.0289571 -1.2176162 5.4874918 -379.52426 0 813500 -379.52427 -379.52427 1.3813757 1.8518168 1.0029955 1.2893148 -379.52427 0 813600 -379.52427 -379.52427 -0.55740239 -0.39801309 0.0014712173 -1.2756653 -379.52427 0 813700 -379.52427 -379.52427 -0.70199092 -0.77070918 -0.43424375 -0.90101983 -379.52427 0 813800 -379.52427 -379.52427 -0.020586943 -0.019938957 -0.026674895 -0.015146976 -379.52427 0 813900 -379.52427 -379.52427 -0.00017519691 -0.0002534228 -0.00022023903 -5.1928914e-05 -379.52427 0 814000 -379.52427 -379.52427 -5.3444347e-07 -2.4477729e-06 -3.6935504e-06 4.537993e-06 -379.52427 0 814100 -379.52427 -379.52427 8.5032698e-09 -1.3912121e-07 2.2605176e-07 -6.1420749e-08 -379.52427 0 814200 -379.52427 -379.52427 -3.8403622e-08 -7.6658757e-08 -9.2611992e-09 -2.9290911e-08 -379.52427 0 814201 -379.52427 -379.52427 8.2319774e-09 -2.408055e-09 2.1950781e-09 2.4908909e-08 -379.52427 0 Loop time of 7.32153 on 1 procs for 846 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 = -379.524131068 -379.524271518 -379.524271518 Force two-norm initial, final = 0.306449 3.01801e-11 Force max component initial, final = 0.283024 2.19719e-11 Final line search alpha, max atom move = 1 2.19719e-11 Iterations, force evaluations = 846 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3208 | 6.3208 | 6.3208 | 0.0 | 86.33 Neigh | 0.12339 | 0.12339 | 0.12339 | 0.0 | 1.69 Comm | 0.26789 | 0.26789 | 0.26789 | 0.0 | 3.66 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Modify | 0.018268 | 0.018268 | 0.018268 | 0.0 | 0.25 Other | | 0.5908 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 814201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814201 -379.51679 -379.51679 -82.293197 -166.10272 -30.738511 -50.038357 -379.51679 0 814300 -379.51681 -379.51681 0.41743588 0.28482822 -0.56109995 1.5285794 -379.51681 0 814400 -379.51681 -379.51681 0.30196409 0.77445036 1.87193 -1.7404881 -379.51681 0 814500 -379.51681 -379.51681 0.34951709 0.90906664 0.6572295 -0.51774487 -379.51681 0 814600 -379.51681 -379.51681 0.0045973335 -0.0085339203 0.021895853 0.00043006787 -379.51681 0 814700 -379.51681 -379.51681 -0.024123604 -0.0052913442 -0.036195084 -0.030884383 -379.51681 0 814800 -379.51681 -379.51681 -0.0074186726 -0.021397108 0.017835085 -0.018693995 -379.51681 0 814900 -379.51681 -379.51681 -0.0029223379 0.015528112 -0.014199866 -0.010095259 -379.51681 0 815000 -379.51681 -379.51681 -4.4503307e-07 -1.5761704e-06 7.013966e-07 -4.6032541e-07 -379.51681 0 815100 -379.51681 -379.51681 -3.4679746e-09 -7.3702786e-09 -1.4098396e-08 1.1064751e-08 -379.51681 0 815200 -379.51681 -379.51681 -2.957252e-09 -9.600209e-09 8.4922706e-09 -7.7638175e-09 -379.51681 0 815203 -379.51681 -379.51681 8.1695064e-09 8.185096e-09 7.5317758e-09 8.7916475e-09 -379.51681 0 Loop time of 8.63278 on 1 procs for 1002 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 = -379.516789123 -379.516807419 -379.516807419 Force two-norm initial, final = 0.156469 1.3249e-11 Force max component initial, final = 0.146523 7.75492e-12 Final line search alpha, max atom move = 1 7.75492e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.493 | 7.493 | 7.493 | 0.0 | 86.80 Neigh | 0.02306 | 0.02306 | 0.02306 | 0.0 | 0.27 Comm | 0.21717 | 0.21717 | 0.21717 | 0.0 | 2.52 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.03 Other | | 0.8967 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 815203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815203 -379.52625 -379.52625 -19.194226 78.855729 -53.626123 -82.812283 -379.52625 0 815300 -379.52627 -379.52627 -1.0072907 -1.1959423 -1.0550523 -0.77087754 -379.52627 0 815400 -379.52627 -379.52627 0.42273478 0.09077684 0.26672858 0.91069892 -379.52627 0 815500 -379.52627 -379.52627 -0.09776129 -0.11529554 -0.31676825 0.13877992 -379.52627 0 815600 -379.52627 -379.52627 -0.078445071 -0.21029582 -0.034731655 0.0096922635 -379.52627 0 815700 -379.52627 -379.52627 -0.013487368 -0.012434905 -0.017929562 -0.010097638 -379.52627 0 815800 -379.52627 -379.52627 -0.00053427084 -0.0005904718 -0.00032873741 -0.00068360331 -379.52627 0 815900 -379.52627 -379.52627 -1.2979952e-05 -1.084853e-05 -1.8890706e-05 -9.2006221e-06 -379.52627 0 815973 -379.52627 -379.52627 2.3796533e-09 2.0340393e-08 1.0480856e-08 -2.3682289e-08 -379.52627 0 Loop time of 6.68115 on 1 procs for 770 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52624555 -379.526271403 -379.526271403 Force two-norm initial, final = 0.113851 3.28237e-11 Force max component initial, final = 0.0730463 2.08898e-11 Final line search alpha, max atom move = 1 2.08898e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7654 | 5.7654 | 5.7654 | 0.0 | 86.29 Neigh | 0.12492 | 0.12492 | 0.12492 | 0.0 | 1.87 Comm | 0.26013 | 0.26013 | 0.26013 | 0.0 | 3.89 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.03 Other | | 0.5287 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815973 -379.55044 -379.55044 -45.28594 237.20503 -158.34864 -214.71422 -379.55044 0 816000 -379.55059 -379.55059 47.601595 70.757776 48.407291 23.639719 -379.55059 0 816100 -379.55061 -379.55061 4.0004268 -2.8278267 4.8190275 10.01008 -379.55061 0 816200 -379.55061 -379.55061 0.54747211 -1.021234 3.1700931 -0.50644278 -379.55061 0 816300 -379.55061 -379.55061 -0.39780836 -0.59962273 0.33711856 -0.9309209 -379.55061 0 816400 -379.55061 -379.55061 -0.039764932 0.0047102955 -0.084772068 -0.039233023 -379.55061 0 816494 -379.55061 -379.55061 0.00032925103 0.00013378731 0.00017252786 0.00068143792 -379.55061 0 Loop time of 4.63157 on 1 procs for 521 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 = -379.55043506 -379.55060597 -379.55060597 Force two-norm initial, final = 0.320727 6.97011e-07 Force max component initial, final = 0.209229 6.01093e-07 Final line search alpha, max atom move = 1 6.01093e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7586 | 3.7586 | 3.7586 | 0.0 | 81.15 Neigh | 0.16796 | 0.16796 | 0.16796 | 0.0 | 3.63 Comm | 0.17928 | 0.17928 | 0.17928 | 0.0 | 3.87 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.38 Other | | 0.5081 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816494 -379.58728 -379.58728 -90.999481 319.61965 -259.33162 -333.28648 -379.58728 0 816500 -379.58752 -379.58752 -151.06097 -24.425677 -331.81124 -96.945985 -379.58752 0 816600 -379.58769 -379.58769 -1.0480312 -1.7547682 -3.0035053 1.6141799 -379.58769 0 816700 -379.5877 -379.5877 -0.6148953 -0.83025075 -0.38538229 -0.62905287 -379.5877 0 816800 -379.5877 -379.5877 -0.017170199 -0.02702114 -0.01774228 -0.0067471774 -379.5877 0 816900 -379.5877 -379.5877 0.00020429939 5.6438372e-05 0.00027551989 0.00028093991 -379.5877 0 816918 -379.5877 -379.5877 -0.00022663542 -0.00022883628 -0.00022447527 -0.0002265947 -379.5877 0 Loop time of 3.81201 on 1 procs for 424 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 = -379.587277208 -379.587695621 -379.587695621 Force two-norm initial, final = 0.476986 4.5641e-07 Force max component initial, final = 0.293967 2.01793e-07 Final line search alpha, max atom move = 1 2.01793e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2466 | 3.2466 | 3.2466 | 0.0 | 85.17 Neigh | 0.18192 | 0.18192 | 0.18192 | 0.0 | 4.77 Comm | 0.090248 | 0.090248 | 0.090248 | 0.0 | 2.37 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.02 Other | | 0.2921 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 816918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816918 -379.63404 -379.63404 -108.65962 440.58225 -354.43286 -412.12826 -379.63404 0 817000 -379.63469 -379.63469 -2.8825851 -8.155792 1.9326392 -2.4246025 -379.63469 0 817100 -379.6347 -379.6347 -0.17887242 -0.095179655 -0.078552912 -0.36288469 -379.6347 0 817191 -379.6347 -379.6347 -0.015029388 -0.0073523137 -0.018332808 -0.019403043 -379.6347 0 Loop time of 2.69494 on 1 procs for 273 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 = -379.634037509 -379.634703481 -379.634703481 Force two-norm initial, final = 0.62875 5.87115e-05 Force max component initial, final = 0.388577 1.71139e-05 Final line search alpha, max atom move = 1 1.71139e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9514 | 1.9514 | 1.9514 | 0.0 | 72.41 Neigh | 0.32093 | 0.32093 | 0.32093 | 0.0 | 11.91 Comm | 0.13413 | 0.13413 | 0.13413 | 0.0 | 4.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.02 Other | | 0.2878 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 817191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817191 -379.68444 -379.68444 -89.661223 607.5503 -440.71172 -435.82225 -379.68444 0 817200 -379.68504 -379.68504 -85.017443 -23.403144 14.289188 -245.93837 -379.68504 0 817300 -379.68525 -379.68525 13.448962 8.399967 7.7884491 24.158469 -379.68525 0 817400 -379.68525 -379.68525 0.57949047 -1.6269477 0.1243594 3.2410597 -379.68525 0 817500 -379.68525 -379.68525 -0.79380794 -1.2941162 -1.0531045 -0.034203097 -379.68525 0 817600 -379.68525 -379.68525 -0.014681801 -0.012502446 -0.025852011 -0.0056909461 -379.68525 0 817700 -379.68525 -379.68525 -0.00031676904 -4.9122285e-05 -0.00010155105 -0.0007996338 -379.68525 0 817800 -379.68525 -379.68525 -2.9710576e-05 -1.5790958e-05 -2.5319652e-05 -4.8021119e-05 -379.68525 0 817900 -379.68525 -379.68525 -4.0387664e-08 -1.1949819e-06 1.9170152e-06 -8.4319626e-07 -379.68525 0 817963 -379.68525 -379.68525 -7.1655809e-08 3.1893579e-08 3.7899561e-09 -2.5065096e-07 -379.68525 0 Loop time of 6.89402 on 1 procs for 772 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.684439952 -379.685252311 -379.685252311 Force two-norm initial, final = 0.776181 2.47441e-10 Force max component initial, final = 0.535792 2.21067e-10 Final line search alpha, max atom move = 1 2.21067e-10 Iterations, force evaluations = 772 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8366 | 5.8366 | 5.8366 | 0.0 | 84.66 Neigh | 0.2953 | 0.2953 | 0.2953 | 0.0 | 4.28 Comm | 0.16177 | 0.16177 | 0.16177 | 0.0 | 2.35 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.02 Other | | 0.5984 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 817963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817963 -379.73114 -379.73114 -128.14886 612.92075 -534.98639 -462.38095 -379.73114 0 818000 -379.73194 -379.73194 101.77962 158.71129 87.509505 59.118068 -379.73194 0 818100 -379.732 -379.732 -0.90838924 -1.3973157 1.1149391 -2.4427911 -379.732 0 818200 -379.732 -379.732 0.21307603 0.89133828 -0.04573314 -0.20637706 -379.732 0 818300 -379.732 -379.732 -0.011578545 -0.010751554 -0.0099831126 -0.014000968 -379.732 0 818400 -379.732 -379.732 3.1481357e-06 -9.4090814e-05 5.5166091e-05 4.836913e-05 -379.732 0 818446 -379.732 -379.732 6.2116749e-06 5.318352e-06 4.667393e-06 8.6492797e-06 -379.732 0 Loop time of 4.39704 on 1 procs for 483 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 = -379.731136699 -379.73200048 -379.73200048 Force two-norm initial, final = 0.834764 9.97367e-09 Force max component initial, final = 0.54049 7.62773e-09 Final line search alpha, max atom move = 1 7.62773e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5694 | 3.5694 | 3.5694 | 0.0 | 81.18 Neigh | 0.31983 | 0.31983 | 0.31983 | 0.0 | 7.27 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 2.53 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017343 | 0.017343 | 0.017343 | 0.0 | 0.39 Other | | 0.3792 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 818446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818446 -379.76784 -379.76784 -134.10368 613.48306 -594.70965 -421.08444 -379.76784 0 818500 -379.76851 -379.76851 34.683043 68.884584 1.4414912 33.723055 -379.76851 0 818600 -379.76853 -379.76853 0.85387387 0.4824394 -0.46125545 2.5404377 -379.76853 0 818700 -379.76853 -379.76853 -0.54561453 -0.65173384 -0.99886667 0.013756922 -379.76853 0 818800 -379.76853 -379.76853 -0.0046049895 -0.0030879881 -0.0058534392 -0.0048735411 -379.76853 0 818900 -379.76853 -379.76853 3.1018687e-05 -0.00016843586 0.0002760063 -1.4514377e-05 -379.76853 0 819000 -379.76853 -379.76853 7.4487162e-06 4.9466265e-06 1.0337349e-05 7.0621733e-06 -379.76853 0 819100 -379.76853 -379.76853 7.9728088e-09 1.0286533e-07 2.4543188e-08 -1.0349009e-07 -379.76853 0 819116 -379.76853 -379.76853 -1.8244697e-09 5.9461024e-09 -3.875506e-09 -7.5440055e-09 -379.76853 0 Loop time of 6.11227 on 1 procs for 670 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 = -379.767836329 -379.76853429 -379.76853429 Force two-norm initial, final = 0.846077 1.27349e-11 Force max component initial, final = 0.540933 6.65221e-12 Final line search alpha, max atom move = 1 6.65221e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0342 | 5.0342 | 5.0342 | 0.0 | 82.36 Neigh | 0.3953 | 0.3953 | 0.3953 | 0.0 | 6.47 Comm | 0.18923 | 0.18923 | 0.18923 | 0.0 | 3.10 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.02 Other | | 0.4918 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 819116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819116 -379.78678 -379.78678 -9.5827997 736.52217 -575.95734 -189.31323 -379.78678 0 819200 -379.78713 -379.78713 -4.8360738 3.6764247 -21.492728 3.3080815 -379.78713 0 819300 -379.78713 -379.78713 0.067289981 -0.019274826 -0.41256811 0.63371288 -379.78713 0 819400 -379.78713 -379.78713 -0.19191275 -0.21226403 -0.14688056 -0.21659365 -379.78713 0 819494 -379.78713 -379.78713 -0.0041802299 -0.0045682438 -0.0055013827 -0.0024710633 -379.78713 0 Loop time of 3.30385 on 1 procs for 378 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 = -379.786784427 -379.787131191 -379.787131191 Force two-norm initial, final = 0.842434 1.55895e-05 Force max component initial, final = 0.649356 4.85191e-06 Final line search alpha, max atom move = 1 4.85191e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8203 | 2.8203 | 2.8203 | 0.0 | 85.37 Neigh | 0.072432 | 0.072432 | 0.072432 | 0.0 | 2.19 Comm | 0.1241 | 0.1241 | 0.1241 | 0.0 | 3.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.034294 | 0.034294 | 0.034294 | 0.0 | 1.04 Other | | 0.2526 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 819494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819494 -379.77648 -379.77648 -28.043351 500.43244 -660.86277 76.300273 -379.77648 0 819500 -379.77668 -379.77668 -4.5944941 35.640835 -46.051775 -3.3725422 -379.77668 0 819600 -379.77669 -379.77669 2.9229159 3.391091 3.0250341 2.3526226 -379.77669 0 819700 -379.77669 -379.77669 0.29349644 0.51706662 0.53953785 -0.17611515 -379.77669 0 819800 -379.77669 -379.77669 0.058958199 0.40290731 0.44796744 -0.67400015 -379.77669 0 819900 -379.77669 -379.77669 0.023852282 -0.0098513858 0.013742575 0.067665658 -379.77669 0 819977 -379.77669 -379.77669 0.0060754487 0.028013796 -0.11394979 0.10416234 -379.77669 0 Loop time of 4.1083 on 1 procs for 483 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 = -379.776482944 -379.776690585 -379.776690585 Force two-norm initial, final = 0.734536 0.000139734 Force max component initial, final = 0.582646 0.000100497 Final line search alpha, max atom move = 1 0.000100497 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3274 | 3.3274 | 3.3274 | 0.0 | 80.99 Neigh | 0.023041 | 0.023041 | 0.023041 | 0.0 | 0.56 Comm | 0.17331 | 0.17331 | 0.17331 | 0.0 | 4.22 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.02 Other | | 0.5834 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 819977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819977 -379.7327 -379.7327 124.70664 501.89994 -611.01776 483.23773 -379.7327 0 820000 -379.73347 -379.73347 -14.337175 40.319326 -27.704928 -55.625924 -379.73347 0 820100 -379.73361 -379.73361 11.23805 -16.607404 16.666167 33.655387 -379.73361 0 820200 -379.73362 -379.73362 2.5463967 3.4069428 4.9547648 -0.72251768 -379.73362 0 820300 -379.73363 -379.73363 -1.2463317 0.61684 -1.1270846 -3.2287503 -379.73363 0 820400 -379.73363 -379.73363 -0.011475705 -1.2737159 -0.64181348 1.8811022 -379.73363 0 820500 -379.73363 -379.73363 0.17610864 0.23416554 -0.22945238 0.52361276 -379.73363 0 820600 -379.73363 -379.73363 0.086459777 -0.15779704 0.081861185 0.33531519 -379.73363 0 820700 -379.73363 -379.73363 0.00066454055 0.0076890512 -0.0086009376 0.002905508 -379.73363 0 820800 -379.73363 -379.73363 0.00026366365 0.00027335616 0.00029523347 0.00022240131 -379.73363 0 820900 -379.73363 -379.73363 2.7191793e-06 2.4615534e-06 2.3323795e-06 3.3636051e-06 -379.73363 0 820933 -379.73363 -379.73363 -8.6747699e-08 3.4199995e-09 1.1153404e-06 -1.3790035e-06 -379.73363 0 Loop time of 8.94869 on 1 procs for 956 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 = -379.732699071 -379.733626806 -379.733626806 Force two-norm initial, final = 0.826686 1.89831e-09 Force max component initial, final = 0.538689 1.21566e-09 Final line search alpha, max atom move = 1 1.21566e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0861 | 7.0861 | 7.0861 | 0.0 | 79.19 Neigh | 0.71132 | 0.71132 | 0.71132 | 0.0 | 7.95 Comm | 0.31338 | 0.31338 | 0.31338 | 0.0 | 3.50 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.01 Modify | 0.0021455 | 0.0021455 | 0.0021455 | 0.0 | 0.02 Other | | 0.8353 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 164 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820933 -379.65224 -379.65224 238.88352 446.10849 -553.21947 823.76154 -379.65224 0 821000 -379.65442 -379.65442 -11.513737 -24.950421 -18.351053 8.7602628 -379.65442 0 821100 -379.65447 -379.65447 -11.584741 -23.475305 -10.720123 -0.55879466 -379.65447 0 821200 -379.65448 -379.65448 0.092299579 0.80247955 -0.054779199 -0.47080161 -379.65448 0 821300 -379.65448 -379.65448 9.3232551e-05 -0.0061040768 -0.0014482791 0.0078320536 -379.65448 0 821400 -379.65448 -379.65448 1.8847114e-06 2.5796105e-06 1.2452367e-06 1.829287e-06 -379.65448 0 821431 -379.65448 -379.65448 -2.8334979e-08 -1.4133903e-08 -4.9902017e-08 -2.0969017e-08 -379.65448 0 Loop time of 5.03003 on 1 procs for 498 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 = -379.652239598 -379.654478074 -379.654478074 Force two-norm initial, final = 0.984606 5.99932e-11 Force max component initial, final = 0.726317 4.40202e-11 Final line search alpha, max atom move = 1 4.40202e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5913 | 3.5913 | 3.5913 | 0.0 | 71.40 Neigh | 0.70673 | 0.70673 | 0.70673 | 0.0 | 14.05 Comm | 0.18549 | 0.18549 | 0.18549 | 0.0 | 3.69 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.02 Other | | 0.5452 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 162 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821431 -379.53549 -379.53549 213.66503 133.73141 -535.06213 1042.3258 -379.53549 0 821500 -379.53914 -379.53914 18.124626 18.25935 -1.6196005 37.734129 -379.53914 0 821600 -379.53929 -379.53929 3.5573266 3.5168183 -1.4309127 8.5860743 -379.53929 0 821700 -379.53929 -379.53929 -0.78572908 -3.9241584 2.9226575 -1.3556863 -379.53929 0 821800 -379.53929 -379.53929 0.008184985 -0.014533007 -0.016843437 0.055931399 -379.53929 0 821900 -379.53929 -379.53929 -0.0075944596 -0.018197679 -0.0057864396 0.0012007398 -379.53929 0 822000 -379.53929 -379.53929 -0.00024133305 -0.00033728591 2.6878764e-05 -0.000413592 -379.53929 0 822100 -379.53929 -379.53929 -1.2466186e-05 4.4261503e-05 -3.3239216e-05 -4.8420846e-05 -379.53929 0 822200 -379.53929 -379.53929 -5.7094931e-09 -9.1510331e-08 3.8269915e-08 3.6111937e-08 -379.53929 0 822300 -379.53929 -379.53929 -2.7405114e-09 -4.6884284e-10 -2.3161481e-09 -5.4365432e-09 -379.53929 0 822315 -379.53929 -379.53929 3.1604543e-09 8.8337087e-10 8.5535673e-09 4.4424816e-11 -379.53929 0 Loop time of 8.21481 on 1 procs for 884 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535488221 -379.539291163 -379.539291163 Force two-norm initial, final = 1.08485 8.96893e-12 Force max component initial, final = 0.919189 7.54612e-12 Final line search alpha, max atom move = 1 7.54612e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6028 | 6.6028 | 6.6028 | 0.0 | 80.38 Neigh | 0.71807 | 0.71807 | 0.71807 | 0.0 | 8.74 Comm | 0.3201 | 0.3201 | 0.3201 | 0.0 | 3.90 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.25 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.02 Other | | 0.5513 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822315 -379.38734 -379.38734 277.06754 -43.337949 -463.92165 1338.4622 -379.38734 0 822400 -379.39314 -379.39314 -29.171232 -21.598079 -2.6923745 -63.223244 -379.39314 0 822500 -379.39326 -379.39326 -3.2549968 -4.1891559 -1.917308 -3.6585265 -379.39326 0 822600 -379.39328 -379.39328 0.20073128 0.8883323 0.096770924 -0.38290939 -379.39328 0 822700 -379.39328 -379.39328 0.0052181781 0.11204294 0.030419628 -0.12680803 -379.39328 0 822800 -379.39328 -379.39328 0.018331958 -0.071860918 0.14715417 -0.020297381 -379.39328 0 822900 -379.39328 -379.39328 0.00024977452 0.00057318773 -0.0013994633 0.0015755991 -379.39328 0 822984 -379.39328 -379.39328 0.00015027294 -2.0206525e-06 0.00062657638 -0.00017373692 -379.39328 0 Loop time of 6.64122 on 1 procs for 669 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 = -379.387339471 -379.39328057 -379.39328057 Force two-norm initial, final = 1.30982 1.74056e-06 Force max component initial, final = 1.18054 5.52859e-07 Final line search alpha, max atom move = 1 5.52859e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8549 | 4.8549 | 4.8549 | 0.0 | 73.10 Neigh | 0.90498 | 0.90498 | 0.90498 | 0.0 | 13.63 Comm | 0.27809 | 0.27809 | 0.27809 | 0.0 | 4.19 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.02 Other | | 0.6015 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 202 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822984 -379.21741 -379.21741 324.98607 -203.4308 -388.75797 1567.147 -379.21741 0 823000 -379.22402 -379.22402 67.665333 42.662299 39.615825 120.71787 -379.22402 0 823100 -379.22509 -379.22509 -19.431038 -2.9476413 1.8380699 -57.183543 -379.22509 0 823200 -379.22519 -379.22519 -7.1505754 -0.28191781 0.19907104 -21.368879 -379.22519 0 823300 -379.22519 -379.22519 0.27443308 0.31423096 -2.2349874 2.7440557 -379.22519 0 823400 -379.2252 -379.2252 0.20519125 0.13298432 0.67287248 -0.19028305 -379.2252 0 823500 -379.2252 -379.2252 -0.10732014 -0.12629779 -0.27621955 0.080556913 -379.2252 0 823600 -379.2252 -379.2252 0.016009118 0.096727307 0.011424045 -0.060123998 -379.2252 0 823642 -379.2252 -379.2252 0.03918566 0.034345667 0.038044889 0.045166425 -379.2252 0 Loop time of 7.41286 on 1 procs for 658 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 = -379.217412081 -379.22519586 -379.22519586 Force two-norm initial, final = 1.5052 7.01852e-05 Force max component initial, final = 1.38254 3.98356e-05 Final line search alpha, max atom move = 1 3.98356e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9676 | 4.9676 | 4.9676 | 0.0 | 67.01 Neigh | 1.544 | 1.544 | 1.544 | 0.0 | 20.83 Comm | 0.40846 | 0.40846 | 0.40846 | 0.0 | 5.51 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.02 Other | | 0.4911 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 380 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823642 -379.03622 -379.03622 472.18996 -308.56545 -233.06368 1958.199 -379.03622 0 823700 -379.04594 -379.04594 26.074947 74.640963 -138.98892 142.5728 -379.04594 0 823800 -379.04637 -379.04637 -8.5364751 4.3755803 -6.4458085 -23.539197 -379.04637 0 823900 -379.04639 -379.04639 0.91615579 2.5585065 0.58890963 -0.39894877 -379.04639 0 824000 -379.04639 -379.04639 0.29304901 -0.21415926 1.1513642 -0.058057868 -379.04639 0 824100 -379.04639 -379.04639 0.013099118 0.051457957 0.01356747 -0.025728074 -379.04639 0 824200 -379.04639 -379.04639 0.025408101 0.061423557 0.0078396479 0.0069610995 -379.04639 0 824242 -379.04639 -379.04639 0.026777706 0.080203333 0.019813971 -0.019684185 -379.04639 0 Loop time of 5.67165 on 1 procs for 600 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 = -379.036217124 -379.046388762 -379.046388762 Force two-norm initial, final = 1.83046 7.6635e-05 Force max component initial, final = 1.72799 7.08218e-05 Final line search alpha, max atom move = 1 7.08218e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5576 | 4.5576 | 4.5576 | 0.0 | 80.36 Neigh | 0.56504 | 0.56504 | 0.56504 | 0.0 | 9.96 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 2.20 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.38 Other | | 0.4026 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 118 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 : 824242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824242 -378.85706 -378.85706 476.23719 -315.33059 -251.20814 1995.2503 -378.85706 0 824300 -378.86696 -378.86696 211.03567 367.97429 170.05216 95.080571 -378.86696 0 824400 -378.86752 -378.86752 2.8798172 -4.1243474 -6.9682161 19.732015 -378.86752 0 824500 -378.86756 -378.86756 -0.1135413 0.55176899 0.37661478 -1.2690077 -378.86756 0 824600 -378.86756 -378.86756 0.59894838 0.74298216 0.68756389 0.36629908 -378.86756 0 824700 -378.86756 -378.86756 0.045346694 0.09908368 -0.053654071 0.090610474 -378.86756 0 824800 -378.86756 -378.86756 0.03640653 0.054856456 0.067965139 -0.013602006 -378.86756 0 824900 -378.86756 -378.86756 0.034879567 0.03558991 0.057772404 0.011276388 -378.86756 0 825000 -378.86756 -378.86756 0.0027572779 0.0028776636 0.0026798658 0.0027143041 -378.86756 0 825039 -378.86756 -378.86756 -5.6749647e-07 -4.0817439e-07 -5.3998808e-08 -1.2403162e-06 -378.86756 0 Loop time of 7.38616 on 1 procs for 797 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 = -378.857057477 -378.867560306 -378.867560306 Force two-norm initial, final = 1.8662 4.49919e-09 Force max component initial, final = 1.76144 1.09478e-09 Final line search alpha, max atom move = 1 1.09478e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0022 | 6.0022 | 6.0022 | 0.0 | 81.26 Neigh | 0.54723 | 0.54723 | 0.54723 | 0.0 | 7.41 Comm | 0.2345 | 0.2345 | 0.2345 | 0.0 | 3.17 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 0.24 Other | | 0.5838 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 140 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 : 825039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825039 -378.68785 -378.68785 483.54776 -341.46356 -36.009885 1828.1167 -378.68785 0 825100 -378.69668 -378.69668 0.21452323 79.34431 -183.99304 105.2923 -378.69668 0 825200 -378.69699 -378.69699 3.6865638 91.120688 27.711356 -107.77235 -378.69699 0 825300 -378.69702 -378.69702 2.6228088 3.4096472 3.6829493 0.77583002 -378.69702 0 825400 -378.69702 -378.69702 -0.62122825 -0.63222904 -0.63396493 -0.59749076 -378.69702 0 825500 -378.69702 -378.69702 0.11708354 0.84526237 -0.24584493 -0.24816683 -378.69702 0 825600 -378.69702 -378.69702 0.012851712 -0.043917572 0.042822441 0.039650267 -378.69702 0 825700 -378.69702 -378.69702 0.0038211425 -0.010550721 0.0094863456 0.012527803 -378.69702 0 825800 -378.69702 -378.69702 1.0229921e-06 -0.00073547335 -0.00059186385 0.0013304062 -378.69702 0 825900 -378.69702 -378.69702 7.5356474e-06 1.2229687e-05 -7.1054229e-06 1.7482678e-05 -378.69702 0 825993 -378.69702 -378.69702 1.2130749e-07 4.3112708e-08 -1.0201909e-08 3.3101167e-07 -378.69702 0 Loop time of 8.87678 on 1 procs for 954 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 = -378.687845963 -378.697022471 -378.697022471 Force two-norm initial, final = 1.7139 3.04728e-10 Force max component initial, final = 1.61463 2.92322e-10 Final line search alpha, max atom move = 1 2.92322e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6505 | 6.6505 | 6.6505 | 0.0 | 74.92 Neigh | 0.91943 | 0.91943 | 0.91943 | 0.0 | 10.36 Comm | 0.32732 | 0.32732 | 0.32732 | 0.0 | 3.69 Output | 0.01663 | 0.01663 | 0.01663 | 0.0 | 0.19 Modify | 0.018922 | 0.018922 | 0.018922 | 0.0 | 0.21 Other | | 0.944 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 182 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825993 -378.69721 -378.69721 -0.36027612 -0.027095152 0.6164723 -1.6702055 -378.69721 0 826000 -378.69721 -378.69721 -0.021860656 0.24625206 -0.21581671 -0.096017322 -378.69721 0 826100 -378.69721 -378.69721 -0.0010693872 -0.0028065104 0.001077158 -0.0014788093 -378.69721 0 826200 -378.69721 -378.69721 -1.7980108e-07 1.1309796e-06 4.2581813e-07 -2.096201e-06 -378.69721 0 826300 -378.69721 -378.69721 6.0430962e-09 3.6762956e-09 1.1080059e-08 3.3729338e-09 -378.69721 0 826341 -378.69721 -378.69721 -4.4474777e-09 -1.8959633e-08 1.1234988e-08 -5.6177884e-09 -378.69721 0 Loop time of 2.89018 on 1 procs for 348 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.697205284 -378.697205293 -378.697205293 Force two-norm initial, final = 0.00164169 2.05597e-11 Force max component initial, final = 0.00147578 1.67526e-11 Final line search alpha, max atom move = 1 1.67526e-11 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4436 | 2.4436 | 2.4436 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099404 | 0.099404 | 0.099404 | 0.0 | 3.44 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.016989 | 0.016989 | 0.016989 | 0.0 | 0.59 Other | | 0.3301 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826341 -378.53176 -378.53176 340.58577 -461.01864 -119.54517 1602.3211 -378.53176 0 826400 -378.53879 -378.53879 -71.155555 -70.459871 -359.99827 216.99147 -378.53879 0 826500 -378.53903 -378.53903 24.922951 18.520804 32.301817 23.946231 -378.53903 0 826600 -378.53904 -378.53904 -0.5505745 -0.040833923 -0.26824167 -1.3426479 -378.53904 0 826700 -378.53904 -378.53904 -0.37954174 -0.41032603 -0.3216064 -0.40669279 -378.53904 0 826788 -378.53904 -378.53904 0.00035982558 -0.00072548748 0.0012294371 0.00057552715 -378.53904 0 Loop time of 4.45376 on 1 procs for 447 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 = -378.531755168 -378.539040318 -378.539040318 Force two-norm initial, final = 1.54229 1.93767e-06 Force max component initial, final = 1.4158 1.0866e-06 Final line search alpha, max atom move = 1 1.0866e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2463 | 3.2463 | 3.2463 | 0.0 | 72.89 Neigh | 0.54905 | 0.54905 | 0.54905 | 0.0 | 12.33 Comm | 0.21326 | 0.21326 | 0.21326 | 0.0 | 4.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.02 Other | | 0.4439 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 137 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 : 826788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826788 -378.39062 -378.39062 311.72312 -402.26768 -120.04758 1457.4846 -378.39062 0 826800 -378.39538 -378.39538 142.20987 170.20082 111.91602 144.51278 -378.39538 0 826900 -378.39651 -378.39651 -3.7188644 -4.4242809 -8.2420609 1.5097485 -378.39651 0 827000 -378.39652 -378.39652 -1.0628756 -0.088206038 -4.5568296 1.4564089 -378.39652 0 827100 -378.39652 -378.39652 0.21579632 -0.19157414 -0.091870505 0.93083361 -378.39652 0 827200 -378.39652 -378.39652 0.039935999 0.049370746 -0.0014566101 0.07189386 -378.39652 0 827278 -378.39652 -378.39652 -0.017491032 -0.026128457 -0.010984856 -0.015359784 -378.39652 0 Loop time of 4.62979 on 1 procs for 490 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 = -378.390623858 -378.396524055 -378.396524055 Force two-norm initial, final = 1.39867 3.6336e-05 Force max component initial, final = 1.28824 2.31049e-05 Final line search alpha, max atom move = 1 2.31049e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5555 | 3.5555 | 3.5555 | 0.0 | 76.80 Neigh | 0.42429 | 0.42429 | 0.42429 | 0.0 | 9.16 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 2.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.02 Other | | 0.518 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 827278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827278 -378.27145 -378.27145 385.08585 -242.11179 3.3844837 1393.9848 -378.27145 0 827300 -378.27562 -378.27562 -238.09558 -212.58753 -339.53385 -162.16536 -378.27562 0 827400 -378.27629 -378.27629 35.232178 25.81924 58.947055 20.93024 -378.27629 0 827500 -378.27634 -378.27634 3.4419329 -5.0870897 24.903353 -9.4904645 -378.27634 0 827600 -378.27635 -378.27635 0.88762905 1.5742265 1.6781132 -0.58945247 -378.27635 0 827700 -378.27635 -378.27635 0.28784359 0.87076692 0.97910753 -0.9863437 -378.27635 0 827800 -378.27635 -378.27635 -0.0041167308 -0.0046229154 -0.0062302934 -0.0014969835 -378.27635 0 827900 -378.27635 -378.27635 1.7646461e-05 1.8912743e-05 9.9993234e-06 2.4027316e-05 -378.27635 0 828000 -378.27635 -378.27635 -1.2139306e-07 -1.5454522e-07 -2.8202981e-07 7.2395852e-08 -378.27635 0 828083 -378.27635 -378.27635 6.1503453e-08 4.1675882e-08 7.6429203e-08 6.6405275e-08 -378.27635 0 Loop time of 7.70546 on 1 procs for 805 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 = -378.271452391 -378.276347946 -378.276347946 Force two-norm initial, final = 1.29994 9.90964e-11 Force max component initial, final = 1.2325 6.75947e-11 Final line search alpha, max atom move = 1 6.75947e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.597 | 5.597 | 5.597 | 0.0 | 72.64 Neigh | 0.90583 | 0.90583 | 0.90583 | 0.0 | 11.76 Comm | 0.37851 | 0.37851 | 0.37851 | 0.0 | 4.91 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 0.02 Other | | 0.8219 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 186 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828083 -378.17657 -378.17657 288.52466 -299.76982 17.902537 1147.4413 -378.17657 0 828100 -378.17915 -378.17915 108.73346 290.12868 -7.7509767 43.822675 -378.17915 0 828200 -378.17985 -378.17985 27.801871 16.814257 16.489267 50.102089 -378.17985 0 828300 -378.17987 -378.17987 3.7613832 0.98165997 4.9408568 5.3616327 -378.17987 0 828400 -378.17987 -378.17987 -1.1136849 0.38494933 -0.82368904 -2.9023149 -378.17987 0 828500 -378.17987 -378.17987 -0.018684887 0.049619391 -0.19924806 0.093574004 -378.17987 0 828600 -378.17987 -378.17987 -0.041255952 0.0059820077 -0.056454876 -0.073294988 -378.17987 0 828700 -378.17987 -378.17987 -0.0035961414 -0.0045266372 -0.0067544359 0.00049264891 -378.17987 0 828734 -378.17987 -378.17987 -0.0022910344 -0.0020604063 -0.0010245319 -0.003788165 -378.17987 0 Loop time of 6.13076 on 1 procs for 651 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 = -378.176566782 -378.1798726 -378.1798726 Force two-norm initial, final = 1.08738 3.931e-06 Force max component initial, final = 1.01488 3.35037e-06 Final line search alpha, max atom move = 1 3.35037e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7129 | 4.7129 | 4.7129 | 0.0 | 76.87 Neigh | 0.54836 | 0.54836 | 0.54836 | 0.0 | 8.94 Comm | 0.29034 | 0.29034 | 0.29034 | 0.0 | 4.74 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.017685 | 0.017685 | 0.017685 | 0.0 | 0.29 Other | | 0.5611 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 136 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 : 828734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828734 -378.105 -378.105 146.00069 -284.83205 -56.893243 779.72735 -378.105 0 828800 -378.10667 -378.10667 -29.582767 -7.8545869 -26.280532 -54.613181 -378.10667 0 828900 -378.10672 -378.10672 -0.052051024 0.39375326 -0.16996427 -0.37994206 -378.10672 0 829000 -378.10672 -378.10672 -0.30418916 0.051588334 -0.99781709 0.033661288 -378.10672 0 829100 -378.10672 -378.10672 0.20515536 0.42538598 -0.065807665 0.25588776 -378.10672 0 829200 -378.10672 -378.10672 0.079423669 0.23010644 -0.0088481816 0.017012747 -378.10672 0 829300 -378.10672 -378.10672 0.090515679 0.055087853 0.12328875 0.093170435 -378.10672 0 829400 -378.10672 -378.10672 0.017626125 0.025981322 0.0020736125 0.02482344 -378.10672 0 829486 -378.10672 -378.10672 0.0020678357 0.0016683071 0.002428711 0.002106489 -378.10672 0 Loop time of 6.60173 on 1 procs for 752 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 = -378.105004319 -378.106717213 -378.106717213 Force two-norm initial, final = 0.765359 5.37769e-06 Force max component initial, final = 0.689836 2.14902e-06 Final line search alpha, max atom move = 1 2.14902e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5074 | 5.5074 | 5.5074 | 0.0 | 83.42 Neigh | 0.30803 | 0.30803 | 0.30803 | 0.0 | 4.67 Comm | 0.27451 | 0.27451 | 0.27451 | 0.0 | 4.16 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.02 Other | | 0.5099 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 829486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829486 -378.05637 -378.05637 170.05886 -190.25826 -30.632262 731.06711 -378.05637 0 829500 -378.05714 -378.05714 18.521866 -7.4271183 8.2765178 54.7162 -378.05714 0 829600 -378.05744 -378.05744 -4.7153503 -7.3495338 -6.0728218 -0.72369517 -378.05744 0 829700 -378.05748 -378.05748 5.968899 15.494059 5.589735 -3.1770968 -378.05748 0 829800 -378.05749 -378.05749 0.24873419 -0.61970641 -0.064244454 1.4301534 -378.05749 0 829900 -378.05749 -378.05749 0.1281738 0.4174317 -0.33176968 0.29885939 -378.05749 0 830000 -378.05749 -378.05749 -0.039503898 -0.096977651 0.12812104 -0.14965508 -378.05749 0 830100 -378.05749 -378.05749 -0.0046984331 -0.0051671382 -0.0022770443 -0.0066511167 -378.05749 0 830200 -378.05749 -378.05749 3.6829595e-05 2.1910692e-05 3.9308492e-05 4.9269601e-05 -378.05749 0 830300 -378.05749 -378.05749 -1.3292258e-07 -1.4535167e-07 -1.1126009e-07 -1.4215597e-07 -378.05749 0 830400 -378.05749 -378.05749 4.3102151e-09 7.1507668e-09 3.6115394e-09 2.1683392e-09 -378.05749 0 830450 -378.05749 -378.05749 -1.240073e-09 3.4518685e-09 -5.0368038e-09 -2.1352839e-09 -378.05749 0 Loop time of 8.62985 on 1 procs for 964 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 = -378.056371007 -378.057489318 -378.057489318 Force two-norm initial, final = 0.685072 6.03305e-12 Force max component initial, final = 0.646899 4.45782e-12 Final line search alpha, max atom move = 1 4.45782e-12 Iterations, force evaluations = 964 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1223 | 7.1223 | 7.1223 | 0.0 | 82.53 Neigh | 0.48513 | 0.48513 | 0.48513 | 0.0 | 5.62 Comm | 0.26064 | 0.26064 | 0.26064 | 0.0 | 3.02 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.018315 | 0.018315 | 0.018315 | 0.0 | 0.21 Other | | 0.743 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 830450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830450 -378.03244 -378.03244 73.142346 -92.681924 -19.915278 332.02424 -378.03244 0 830500 -378.03274 -378.03274 22.140262 8.4213847 5.8054789 52.193924 -378.03274 0 830600 -378.03279 -378.03279 5.6893313 1.643457 1.1216299 14.302907 -378.03279 0 830700 -378.03281 -378.03281 1.6909881 -4.696688 6.555954 3.2136981 -378.03281 0 830800 -378.03281 -378.03281 1.0993009 0.99542662 2.8461862 -0.54371008 -378.03281 0 830900 -378.03281 -378.03281 -0.0061664428 -0.0066022602 -0.0073345366 -0.0045625316 -378.03281 0 831000 -378.03281 -378.03281 0.00083298004 -4.960008e-05 0.0014538761 0.0010946641 -378.03281 0 831079 -378.03281 -378.03281 -2.3349007e-06 6.7625624e-06 -1.1353508e-05 -2.4137562e-06 -378.03281 0 Loop time of 6.48633 on 1 procs for 629 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 = -378.032438994 -378.032808781 -378.032808781 Force two-norm initial, final = 0.314249 1.78221e-08 Force max component initial, final = 0.293863 1.00496e-08 Final line search alpha, max atom move = 1 1.00496e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4838 | 4.4838 | 4.4838 | 0.0 | 69.13 Neigh | 1.145 | 1.145 | 1.145 | 0.0 | 17.65 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.54 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.27 Other | | 0.6747 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 260 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831079 -378.03263 -378.03263 0.26704693 1.7881715 -2.6012529 1.6142222 -378.03263 0 831100 -378.0327 -378.0327 -30.051218 -46.688632 -33.696461 -9.7685616 -378.0327 0 831200 -378.03273 -378.03273 -1.688596 -1.100582 -2.8705245 -1.0946815 -378.03273 0 831300 -378.03274 -378.03274 1.6677234 1.1962133 3.633044 0.17391302 -378.03274 0 831400 -378.03274 -378.03274 -0.018871661 0.061896944 -0.11394329 -0.004568635 -378.03274 0 831500 -378.03274 -378.03274 0.00083178676 0.0036046131 -0.00045842128 -0.00065083156 -378.03274 0 831600 -378.03274 -378.03274 5.6987362e-06 -1.2284794e-05 8.1450334e-05 -5.2069331e-05 -378.03274 0 831669 -378.03274 -378.03274 -5.8350724e-07 -5.99275e-07 6.5544521e-07 -1.8066919e-06 -378.03274 0 Loop time of 5.17523 on 1 procs for 590 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 = -378.032629079 -378.032744813 -378.032744813 Force two-norm initial, final = 0.0348014 5.67682e-09 Force max component initial, final = 0.0115946 1.59922e-09 Final line search alpha, max atom move = 1 1.59922e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3243 | 4.3243 | 4.3243 | 0.0 | 83.56 Neigh | 0.2437 | 0.2437 | 0.2437 | 0.0 | 4.71 Comm | 0.14899 | 0.14899 | 0.14899 | 0.0 | 2.88 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.02 Other | | 0.4568 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 831669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831669 -378.05693 -378.05693 -71.712116 101.85435 7.1595715 -324.15027 -378.05693 0 831700 -378.05714 -378.05714 34.022642 28.06269 -31.34942 105.35466 -378.05714 0 831800 -378.05718 -378.05718 0.65173724 0.72872784 0.73947518 0.48700868 -378.05718 0 831900 -378.05719 -378.05719 -1.0340742 -2.344277 -1.0035453 0.24559975 -378.05719 0 832000 -378.05719 -378.05719 -0.13521993 -0.29087423 -0.0041381895 -0.11064738 -378.05719 0 832070 -378.05719 -378.05719 0.0084628574 0.0029876184 0.0015506322 0.020850321 -378.05719 0 Loop time of 3.73178 on 1 procs for 401 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 = -378.056931718 -378.05718713 -378.05718713 Force two-norm initial, final = 0.308969 2.49018e-05 Force max component initial, final = 0.286926 1.84564e-05 Final line search alpha, max atom move = 1 1.84564e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8206 | 2.8206 | 2.8206 | 0.0 | 75.58 Neigh | 0.34756 | 0.34756 | 0.34756 | 0.0 | 9.31 Comm | 0.19742 | 0.19742 | 0.19742 | 0.0 | 5.29 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.02 Other | | 0.3652 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 832070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832070 -378.10507 -378.10507 -142.13162 192.27205 22.685174 -641.35208 -378.10507 0 832100 -378.1059 -378.1059 -28.779747 -65.054205 -48.345016 27.05998 -378.1059 0 832200 -378.10604 -378.10604 -2.3627021 8.8026833 -8.7497034 -7.1410862 -378.10604 0 832300 -378.10604 -378.10604 0.43585758 4.5546379 -7.1276286 3.8805634 -378.10604 0 832400 -378.10604 -378.10604 0.18064416 0.27563315 -0.80162444 1.0679238 -378.10604 0 832500 -378.10604 -378.10604 -0.001033684 -0.003014218 -0.0040783342 0.0039915001 -378.10604 0 832527 -378.10604 -378.10604 0.0019482066 -0.001801647 0.0073582668 0.00028799992 -378.10604 0 Loop time of 4.30981 on 1 procs for 457 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.105070197 -378.10604302 -378.10604302 Force two-norm initial, final = 0.609417 6.74e-06 Force max component initial, final = 0.567661 6.51191e-06 Final line search alpha, max atom move = 1 6.51191e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3721 | 3.3721 | 3.3721 | 0.0 | 78.24 Neigh | 0.4892 | 0.4892 | 0.4892 | 0.0 | 11.35 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 2.99 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.02 Other | | 0.3183 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 832527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832527 -378.17818 -378.17818 -238.29765 131.36846 29.135683 -875.3971 -378.17818 0 832600 -378.18004 -378.18004 -22.077451 -24.353754 -25.156721 -16.721877 -378.18004 0 832700 -378.18012 -378.18012 2.9511576 -15.65588 3.3519384 21.157415 -378.18012 0 832800 -378.18013 -378.18013 -0.11777304 -0.42636823 -0.23527565 0.30832477 -378.18013 0 832900 -378.18013 -378.18013 0.30439699 0.28763808 0.083899065 0.54165382 -378.18013 0 833000 -378.18013 -378.18013 -0.0016116004 -0.00085407357 -0.0049693892 0.00098866165 -378.18013 0 833100 -378.18013 -378.18013 2.5785967e-05 6.4253299e-06 3.9274243e-05 3.1658329e-05 -378.18013 0 833200 -378.18013 -378.18013 4.5850252e-07 6.5093129e-07 2.033204e-07 5.2125587e-07 -378.18013 0 833286 -378.18013 -378.18013 5.7913128e-08 1.0892483e-07 -2.2145052e-09 6.7029061e-08 -378.18013 0 Loop time of 7.24128 on 1 procs for 759 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 = -378.178184435 -378.180133042 -378.180133042 Force two-norm initial, final = 0.811051 1.19032e-10 Force max component initial, final = 0.774688 9.63671e-11 Final line search alpha, max atom move = 1 9.63671e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5281 | 5.5281 | 5.5281 | 0.0 | 76.34 Neigh | 0.84609 | 0.84609 | 0.84609 | 0.0 | 11.68 Comm | 0.2166 | 0.2166 | 0.2166 | 0.0 | 2.99 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.02 Other | | 0.6485 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 180 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833286 -378.27623 -378.27623 -286.66751 198.63806 48.387103 -1107.0277 -378.27623 0 833300 -378.27867 -378.27867 201.49867 104.37917 127.70992 372.40692 -378.27867 0 833400 -378.27932 -378.27932 -2.2012989 19.898477 -20.78469 -5.7176836 -378.27932 0 833500 -378.27938 -378.27938 -2.4877979 -1.4758453 -3.1097842 -2.8777643 -378.27938 0 833600 -378.27938 -378.27938 -0.93536851 -1.0784098 -0.060675002 -1.6670207 -378.27938 0 833700 -378.27938 -378.27938 -0.16541112 -0.21134626 -0.1301442 -0.15474289 -378.27938 0 833800 -378.27938 -378.27938 -0.0032308927 0.00081962645 -0.027325724 0.016813419 -378.27938 0 833900 -378.27938 -378.27938 -0.00054275335 -0.001399382 -0.00052292684 0.00029404881 -378.27938 0 834000 -378.27938 -378.27938 -3.2317885e-07 -3.5654192e-06 5.7661761e-07 2.0192651e-06 -378.27938 0 834063 -378.27938 -378.27938 -1.6906143e-06 -1.2581944e-06 -1.9780986e-06 -1.83555e-06 -378.27938 0 Loop time of 7.11923 on 1 procs for 777 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 = -378.276231983 -378.27937746 -378.27937746 Force two-norm initial, final = 1.03148 2.64836e-09 Force max component initial, final = 0.979443 1.74969e-09 Final line search alpha, max atom move = 1 1.74969e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.799 | 5.799 | 5.799 | 0.0 | 81.46 Neigh | 0.48651 | 0.48651 | 0.48651 | 0.0 | 6.83 Comm | 0.2165 | 0.2165 | 0.2165 | 0.0 | 3.04 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.25 Other | | 0.5988 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 114 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 : 834063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834063 -378.39763 -378.39763 -283.05811 279.41519 76.863501 -1205.453 -378.39763 0 834100 -378.4015 -378.4015 -94.232391 -71.7056 -63.721162 -147.27041 -378.4015 0 834200 -378.40183 -378.40183 16.421818 21.372826 15.838023 12.054606 -378.40183 0 834300 -378.40184 -378.40184 -0.40499852 -0.8135513 -1.6352605 1.2338162 -378.40184 0 834400 -378.40184 -378.40184 -0.02950798 0.6633147 0.16378052 -0.91561915 -378.40184 0 834500 -378.40184 -378.40184 -0.0022675649 -0.0028214219 -0.0018316333 -0.0021496396 -378.40184 0 834600 -378.40184 -378.40184 -4.4959051e-06 2.5974485e-05 -3.1562171e-05 -7.9000291e-06 -378.40184 0 834700 -378.40184 -378.40184 -4.326927e-07 1.6096806e-06 1.5391833e-06 -4.446942e-06 -378.40184 0 834718 -378.40184 -378.40184 -1.4756372e-07 -1.3269663e-07 -1.304871e-07 -1.7950742e-07 -378.40184 0 Loop time of 6.18326 on 1 procs for 655 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 = -378.397627569 -378.401841002 -378.401841002 Force two-norm initial, final = 1.14247 2.75325e-10 Force max component initial, final = 1.06622 1.58786e-10 Final line search alpha, max atom move = 1 1.58786e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7813 | 4.7813 | 4.7813 | 0.0 | 77.33 Neigh | 0.61488 | 0.61488 | 0.61488 | 0.0 | 9.94 Comm | 0.23962 | 0.23962 | 0.23962 | 0.0 | 3.88 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.5457 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834718 -378.54013 -378.54013 -322.38123 302.97049 104.96596 -1375.0802 -378.54013 0 834800 -378.5456 -378.5456 84.448561 -0.69174477 83.025457 171.01197 -378.5456 0 834900 -378.54574 -378.54574 6.0249446 10.61731 9.7088858 -2.2513615 -378.54574 0 835000 -378.54575 -378.54575 -4.4686546 -4.4582896 -4.6542705 -4.2934038 -378.54575 0 835100 -378.54575 -378.54575 0.42773965 1.3023343 -1.9365532 1.9174379 -378.54575 0 835200 -378.54575 -378.54575 0.084245516 0.19004399 0.15278654 -0.090093981 -378.54575 0 835300 -378.54575 -378.54575 0.017930814 0.018712386 -0.02208057 0.057160627 -378.54575 0 835400 -378.54575 -378.54575 0.0066586603 -0.022453109 0.037550075 0.004879015 -378.54575 0 835500 -378.54575 -378.54575 5.9317993e-05 -0.0018120282 0.00076014456 0.0012298376 -378.54575 0 835600 -378.54575 -378.54575 -2.1542405e-07 2.8200543e-07 -6.599962e-07 -2.6828139e-07 -378.54575 0 835700 -378.54575 -378.54575 9.8305268e-09 2.2117346e-08 2.9014287e-09 4.4728058e-09 -378.54575 0 835706 -378.54575 -378.54575 1.0522946e-11 -6.4683826e-09 1.2941487e-09 5.2058028e-09 -378.54575 0 Loop time of 9.65163 on 1 procs for 988 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 = -378.540130321 -378.545749855 -378.545749855 Force two-norm initial, final = 1.30186 1.28398e-11 Force max component initial, final = 1.21591 5.71702e-12 Final line search alpha, max atom move = 1 5.71702e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.594 | 7.594 | 7.594 | 0.0 | 78.68 Neigh | 1.1301 | 1.1301 | 1.1301 | 0.0 | 11.71 Comm | 0.31021 | 0.31021 | 0.31021 | 0.0 | 3.21 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 0.02 Other | | 0.6146 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 278 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835706 -378.69883 -378.69883 -324.62235 416.3731 104.32719 -1494.5673 -378.69883 0 835800 -378.70552 -378.70552 1.6334052 65.244031 27.74211 -88.085926 -378.70552 0 835900 -378.70569 -378.70569 1.5972599 0.91014246 2.0471432 1.8344939 -378.70569 0 836000 -378.70569 -378.70569 -1.3243647 -0.20049425 -3.1166519 -0.65594809 -378.70569 0 836100 -378.70569 -378.70569 0.11187299 0.10461726 0.097145326 0.13385639 -378.70569 0 836200 -378.70569 -378.70569 0.0001124797 -0.00034453033 -0.00022669169 0.00090866113 -378.70569 0 836300 -378.70569 -378.70569 3.8637479e-07 8.4055514e-07 1.0158504e-06 -6.9728114e-07 -378.70569 0 836400 -378.70569 -378.70569 -5.2472227e-09 -2.1274069e-09 -1.1063659e-08 -2.550602e-09 -378.70569 0 836500 -378.70569 -378.70569 -3.1692681e-09 -7.267425e-09 -3.6461525e-09 1.4057733e-09 -378.70569 0 836546 -378.70569 -378.70569 -4.0340545e-09 -4.1668284e-09 -6.3024842e-09 -1.6328508e-09 -378.70569 0 Loop time of 7.92021 on 1 procs for 840 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 = -378.698830167 -378.705691844 -378.705691844 Force two-norm initial, final = 1.43306 8.92694e-12 Force max component initial, final = 1.32114 5.56968e-12 Final line search alpha, max atom move = 1 5.56968e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.404 | 6.404 | 6.404 | 0.0 | 80.86 Neigh | 0.8611 | 0.8611 | 0.8611 | 0.0 | 10.87 Comm | 0.15499 | 0.15499 | 0.15499 | 0.0 | 1.96 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.02 Other | | 0.4979 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 178 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836546 -378.86979 -378.86979 -366.97299 381.99308 99.310252 -1582.2223 -378.86979 0 836600 -378.8772 -378.8772 79.418222 80.561344 17.891291 139.80203 -378.8772 0 836700 -378.87779 -378.87779 45.997297 47.996511 30.601249 59.394133 -378.87779 0 836800 -378.87786 -378.87786 2.8161237 7.3462534 4.3250461 -3.2229285 -378.87786 0 836900 -378.87786 -378.87786 0.10401783 1.4035173 -2.1854897 1.0940258 -378.87786 0 837000 -378.87787 -378.87787 1.2986634 2.6876384 -0.56681213 1.775164 -378.87787 0 837100 -378.87787 -378.87787 -0.01952102 -0.92256309 0.86434855 -0.00034852267 -378.87787 0 837200 -378.87787 -378.87787 0.25864035 0.53498708 0.37746296 -0.136529 -378.87787 0 837300 -378.87787 -378.87787 0.069885861 0.16357772 0.22506457 -0.1789847 -378.87787 0 837400 -378.87787 -378.87787 -0.00026265321 8.3289963e-05 -0.00033685593 -0.00053439365 -378.87787 0 837500 -378.87787 -378.87787 -1.9829159e-06 9.9692447e-05 -9.3273754e-05 -1.2367441e-05 -378.87787 0 837600 -378.87787 -378.87787 3.3441851e-08 1.0443386e-07 -4.9810128e-08 4.5701818e-08 -378.87787 0 837658 -378.87787 -378.87787 1.4908146e-08 3.8152532e-09 2.7924288e-08 1.2984897e-08 -378.87787 0 Loop time of 10.405 on 1 procs for 1112 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 = -378.869792857 -378.877867383 -378.877867383 Force two-norm initial, final = 1.50494 3.27355e-11 Force max component initial, final = 1.39817 2.46673e-11 Final line search alpha, max atom move = 1 2.46673e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9798 | 7.9798 | 7.9798 | 0.0 | 76.69 Neigh | 0.96375 | 0.96375 | 0.96375 | 0.0 | 9.26 Comm | 0.44229 | 0.44229 | 0.44229 | 0.0 | 4.25 Output | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.16 Modify | 0.039441 | 0.039441 | 0.039441 | 0.0 | 0.38 Other | | 0.9629 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 199 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837658 -379.04794 -379.04794 -280.0336 370.54278 193.14174 -1403.7853 -379.04794 0 837700 -379.05504 -379.05504 -70.597238 -140.83587 -140.45281 69.496971 -379.05504 0 837800 -379.05614 -379.05614 -22.390122 13.607409 -63.443962 -17.333813 -379.05614 0 837900 -379.05617 -379.05617 1.9893048 6.0692034 0.85989641 -0.96118531 -379.05617 0 838000 -379.05617 -379.05617 2.451725 5.2237048 0.75988702 1.3715832 -379.05617 0 838100 -379.05617 -379.05617 -0.3525698 -0.080344325 -1.3862498 0.40888471 -379.05617 0 838200 -379.05617 -379.05617 0.048541574 0.065705078 0.0070270355 0.072892609 -379.05617 0 838300 -379.05617 -379.05617 -0.014895975 -0.0060100826 0.011276451 -0.049954293 -379.05617 0 838400 -379.05617 -379.05617 -0.00047485417 -0.00047363769 -0.00045985105 -0.00049107376 -379.05617 0 838429 -379.05617 -379.05617 8.3777283e-05 -3.8772817e-05 -8.0192394e-05 0.00037029706 -379.05617 0 Loop time of 7.68332 on 1 procs for 771 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 = -379.04794372 -379.056170057 -379.056170057 Force two-norm initial, final = 1.36612 3.83361e-07 Force max component initial, final = 1.23998 3.27158e-07 Final line search alpha, max atom move = 1 3.27158e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9631 | 5.9631 | 5.9631 | 0.0 | 77.61 Neigh | 1.0296 | 1.0296 | 1.0296 | 0.0 | 13.40 Comm | 0.24205 | 0.24205 | 0.24205 | 0.0 | 3.15 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.02 Other | | 0.4465 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 224 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838429 -379.22382 -379.22382 -222.72218 318.5113 298.45665 -1285.1345 -379.22382 0 838500 -379.23112 -379.23112 290.46544 484.35145 251.45296 135.59193 -379.23112 0 838600 -379.23152 -379.23152 1.8936319 -10.596002 -3.9717851 20.248683 -379.23152 0 838700 -379.23156 -379.23156 1.7987389 7.3720728 -2.3207008 0.34484464 -379.23156 0 838800 -379.23156 -379.23156 0.668681 0.27539631 2.3619826 -0.63133595 -379.23156 0 838900 -379.23156 -379.23156 0.0090370589 0.0079846711 0.010961989 0.0081645163 -379.23156 0 839000 -379.23156 -379.23156 0.00012465805 0.0001204293 0.00022379779 2.9747065e-05 -379.23156 0 839045 -379.23156 -379.23156 -0.00020842519 -7.1811049e-06 -0.00025688768 -0.0003612068 -379.23156 0 Loop time of 6.45061 on 1 procs for 616 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 = -379.223824772 -379.231557139 -379.231557139 Force two-norm initial, final = 1.2735 3.96526e-07 Force max component initial, final = 1.13473 3.19013e-07 Final line search alpha, max atom move = 1 3.19013e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7771 | 4.7771 | 4.7771 | 0.0 | 74.06 Neigh | 1.2931 | 1.2931 | 1.2931 | 0.0 | 20.05 Comm | 0.13598 | 0.13598 | 0.13598 | 0.0 | 2.11 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.27 Other | | 0.2264 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 258 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839045 -379.38799 -379.38799 -220.71751 201.36911 363.27573 -1226.7974 -379.38799 0 839100 -379.39462 -379.39462 -87.153094 -117.84691 -65.854536 -77.757838 -379.39462 0 839200 -379.39488 -379.39488 19.524702 31.253526 29.796028 -2.4754479 -379.39488 0 839300 -379.39489 -379.39489 -0.2266382 0.68889428 -0.64053096 -0.72827791 -379.39489 0 839400 -379.39489 -379.39489 0.21506873 0.22994322 0.26160726 0.15365571 -379.39489 0 839500 -379.39489 -379.39489 -4.9359289e-05 0.0016072895 0.0012637702 -0.0030191375 -379.39489 0 839600 -379.39489 -379.39489 6.9514941e-07 1.9168116e-05 -3.0961247e-05 1.3878579e-05 -379.39489 0 839700 -379.39489 -379.39489 -1.4366397e-08 -3.9993552e-08 -2.1257754e-08 1.8152114e-08 -379.39489 0 839709 -379.39489 -379.39489 2.5664944e-08 5.3447829e-08 1.7152989e-08 6.3940131e-09 -379.39489 0 Loop time of 6.29455 on 1 procs for 664 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.387986705 -379.394894197 -379.394894197 Force two-norm initial, final = 1.21174 5.10589e-11 Force max component initial, final = 1.08291 4.71594e-11 Final line search alpha, max atom move = 1 4.71594e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0739 | 5.0739 | 5.0739 | 0.0 | 80.61 Neigh | 0.62081 | 0.62081 | 0.62081 | 0.0 | 9.86 Comm | 0.17948 | 0.17948 | 0.17948 | 0.0 | 2.85 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.03 Other | | 0.4185 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 130 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 : 839709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839709 -379.53136 -379.53136 -179.33429 58.187862 435.33205 -1031.5228 -379.53136 0 839800 -379.53653 -379.53653 119.61759 51.176659 109.59954 198.07657 -379.53653 0 839900 -379.53669 -379.53669 6.342561 6.6062423 8.149837 4.2716037 -379.53669 0 840000 -379.53669 -379.53669 0.27742097 -0.099998391 -1.9164609 2.8487222 -379.53669 0 840100 -379.53669 -379.53669 -0.36040965 -0.528669 0.089318115 -0.64187806 -379.53669 0 840200 -379.53669 -379.53669 -0.43570175 -0.24994692 -0.46859542 -0.58856291 -379.53669 0 840300 -379.53669 -379.53669 0.02723231 -0.080442618 0.02045906 0.14168049 -379.53669 0 840400 -379.53669 -379.53669 0.0024870568 0.0066097906 0.0043245415 -0.0034731617 -379.53669 0 840500 -379.53669 -379.53669 3.2663951e-05 7.9469151e-05 -1.4739984e-05 3.3262687e-05 -379.53669 0 840535 -379.53669 -379.53669 1.2525557e-06 3.2876045e-06 1.6825852e-06 -1.2125225e-06 -379.53669 0 Loop time of 8.31343 on 1 procs for 826 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 = -379.531355965 -379.536691712 -379.536691712 Force two-norm initial, final = 1.04965 3.46775e-09 Force max component initial, final = 0.910299 2.90042e-09 Final line search alpha, max atom move = 1 2.90042e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9552 | 5.9552 | 5.9552 | 0.0 | 71.63 Neigh | 1.2129 | 1.2129 | 1.2129 | 0.0 | 14.59 Comm | 0.32358 | 0.32358 | 0.32358 | 0.0 | 3.89 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.019041 | 0.019041 | 0.019041 | 0.0 | 0.23 Other | | 0.8023 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 256 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840535 -379.64506 -379.64506 -123.89565 -104.73511 506.92967 -773.88151 -379.64506 0 840600 -379.64831 -379.64831 61.154999 41.480301 55.238085 86.746611 -379.64831 0 840700 -379.64842 -379.64842 11.828208 16.927186 26.77365 -8.2162117 -379.64842 0 840800 -379.64842 -379.64842 0.30429911 0.9359259 0.12386348 -0.14689204 -379.64842 0 840900 -379.64842 -379.64842 -0.48196965 -0.67987404 -0.47431409 -0.29172081 -379.64842 0 841000 -379.64842 -379.64842 0.046996636 0.064528043 0.067731135 0.0087307299 -379.64842 0 841100 -379.64842 -379.64842 4.3786192e-06 9.1138726e-05 0.00019415799 -0.00027216085 -379.64842 0 841200 -379.64842 -379.64842 -4.6796606e-06 4.5265693e-06 -7.3794699e-06 -1.1186081e-05 -379.64842 0 841300 -379.64842 -379.64842 -1.5204954e-07 -1.7884129e-07 -1.0651256e-06 7.878183e-07 -379.64842 0 841329 -379.64842 -379.64842 -7.8565407e-08 -3.2554628e-08 -1.2506684e-08 -1.9063491e-07 -379.64842 0 Loop time of 7.39918 on 1 procs for 794 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 = -379.645058218 -379.648423426 -379.648423426 Force two-norm initial, final = 0.867826 1.7161e-10 Force max component initial, final = 0.68279 1.68231e-10 Final line search alpha, max atom move = 1 1.68231e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8565 | 5.8565 | 5.8565 | 0.0 | 79.15 Neigh | 0.66636 | 0.66636 | 0.66636 | 0.0 | 9.01 Comm | 0.25207 | 0.25207 | 0.25207 | 0.0 | 3.41 Output | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.22 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.30 Other | | 0.5856 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 146 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 : 841329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841329 -379.72279 -379.72279 12.457816 -252.99708 578.14006 -287.76954 -379.72279 0 841400 -379.72418 -379.72418 -10.157541 -18.296699 -6.4586329 -5.7172923 -379.72418 0 841500 -379.7242 -379.7242 -0.21473472 -0.3356932 -0.57951903 0.27100807 -379.7242 0 841600 -379.7242 -379.7242 0.014049168 0.15471672 0.52113088 -0.6337001 -379.7242 0 841700 -379.7242 -379.7242 -0.0020448786 -0.027876185 0.023660865 -0.0019193158 -379.7242 0 841800 -379.7242 -379.7242 0.00089430329 0.0010684417 0.0008917824 0.0007226858 -379.7242 0 841862 -379.7242 -379.7242 1.8673085e-05 1.1807323e-05 1.5427968e-05 2.8783963e-05 -379.7242 0 Loop time of 4.82387 on 1 procs for 533 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 = -379.722789261 -379.724203011 -379.724203011 Force two-norm initial, final = 0.640633 3.07424e-08 Force max component initial, final = 0.510008 2.53954e-08 Final line search alpha, max atom move = 1 2.53954e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8073 | 3.8073 | 3.8073 | 0.0 | 78.93 Neigh | 0.28352 | 0.28352 | 0.28352 | 0.0 | 5.88 Comm | 0.11378 | 0.11378 | 0.11378 | 0.0 | 2.36 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.03 Other | | 0.6179 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 841862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841862 -379.76495 -379.76495 143.25892 -161.04018 644.54141 -53.724462 -379.76495 0 841900 -379.76531 -379.76531 -2.3141075 -2.5296743 -1.7540829 -2.6585652 -379.76531 0 842000 -379.76531 -379.76531 -0.16377115 -0.067394801 -0.18822926 -0.2356894 -379.76531 0 842100 -379.76531 -379.76531 -0.18541897 -0.15435583 -0.21158997 -0.19031112 -379.76531 0 842200 -379.76531 -379.76531 -0.10466483 -0.13815137 -0.19091713 0.015074022 -379.76531 0 842300 -379.76531 -379.76531 -0.0010310594 0.0053487171 -0.01107525 0.0026333543 -379.76531 0 842400 -379.76531 -379.76531 -4.5224035e-07 2.0205116e-06 -2.7699047e-06 -6.0732797e-07 -379.76531 0 842500 -379.76531 -379.76531 -4.5309303e-08 -4.543071e-08 -3.3027459e-08 -5.7469741e-08 -379.76531 0 842571 -379.76531 -379.76531 9.4002073e-10 1.3133337e-09 1.7122774e-09 -2.0554887e-10 -379.76531 0 Loop time of 6.10077 on 1 procs for 709 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.764948151 -379.765310364 -379.765310364 Force two-norm initial, final = 0.596073 4.1165e-12 Force max component initial, final = 0.568557 1.51012e-12 Final line search alpha, max atom move = 1 1.51012e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8516 | 4.8516 | 4.8516 | 0.0 | 79.52 Neigh | 0.11641 | 0.11641 | 0.11641 | 0.0 | 1.91 Comm | 0.17786 | 0.17786 | 0.17786 | 0.0 | 2.92 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.03 Other | | 0.953 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 842571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842571 -379.77494 -379.77494 125.70532 -315.70773 652.79046 40.033213 -379.77494 0 842600 -379.77508 -379.77508 -5.7356728 -7.0845618 -13.227207 3.1047501 -379.77508 0 842700 -379.77508 -379.77508 1.4706949 -0.32814984 3.413579 1.3266556 -379.77508 0 842800 -379.77508 -379.77508 0.36584018 0.24867986 0.040082621 0.80875805 -379.77508 0 842900 -379.77508 -379.77508 0.18549686 0.31265457 -0.45737005 0.70120605 -379.77508 0 843000 -379.77508 -379.77508 0.011106712 0.0085065475 0.027095844 -0.0022822554 -379.77508 0 843036 -379.77508 -379.77508 -0.00015512876 -9.0039682e-05 -0.00029755465 -7.7791942e-05 -379.77508 0 Loop time of 3.93399 on 1 procs for 465 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 = -379.774941828 -379.775079329 -379.775079329 Force two-norm initial, final = 0.641006 8.26528e-07 Force max component initial, final = 0.575894 2.62442e-07 Final line search alpha, max atom move = 1 2.62442e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1167 | 3.1167 | 3.1167 | 0.0 | 79.23 Neigh | 0.044959 | 0.044959 | 0.044959 | 0.0 | 1.14 Comm | 0.15639 | 0.15639 | 0.15639 | 0.0 | 3.98 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.02 Other | | 0.6147 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843036 -379.75716 -379.75716 -85.544139 -828.87381 496.72867 75.512724 -379.75716 0 843100 -379.75743 -379.75743 1.0576076 2.5066387 3.0425582 -2.3763743 -379.75743 0 843200 -379.75743 -379.75743 -0.0015590116 -0.19906212 -0.061450629 0.25583572 -379.75743 0 843300 -379.75743 -379.75743 -0.053348765 -0.049694394 -0.080153666 -0.030198234 -379.75743 0 843332 -379.75743 -379.75743 0.0014290305 0.00017743834 0.03582214 -0.031712487 -379.75743 0 Loop time of 2.58111 on 1 procs for 296 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 = -379.757160227 -379.757429273 -379.757429273 Force two-norm initial, final = 0.855942 4.66515e-05 Force max component initial, final = 0.731303 3.15931e-05 Final line search alpha, max atom move = 1 3.15931e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4387 | 2.4387 | 2.4387 | 0.0 | 94.48 Neigh | 0.04686 | 0.04686 | 0.04686 | 0.0 | 1.82 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 0.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.0778 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843332 -379.72172 -379.72172 -197.93967 -853.53878 439.77912 -180.05934 -379.72172 0 843400 -379.72216 -379.72216 0.52796836 5.6942005 -5.33033 1.2200346 -379.72216 0 843500 -379.72219 -379.72219 0.14560823 0.57423498 -1.986013 1.8486027 -379.72219 0 843600 -379.72219 -379.72219 0.20779767 3.1915034 -3.4828855 0.91477511 -379.72219 0 843700 -379.72219 -379.72219 0.024808761 -0.019494544 -0.037860815 0.13178164 -379.72219 0 843800 -379.72219 -379.72219 -0.0010518706 0.0050973996 0.011421365 -0.019674376 -379.72219 0 843880 -379.72219 -379.72219 0.025783404 0.0075802826 0.0063954384 0.06337449 -379.72219 0 Loop time of 5.05688 on 1 procs for 548 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 = -379.7217153 -379.722194249 -379.722194249 Force two-norm initial, final = 0.865317 5.70058e-05 Force max component initial, final = 0.753016 5.59051e-05 Final line search alpha, max atom move = 1 5.59051e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1825 | 4.1825 | 4.1825 | 0.0 | 82.71 Neigh | 0.40303 | 0.40303 | 0.40303 | 0.0 | 7.97 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 3.67 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.36 Other | | 0.2673 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 843880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843880 -379.67583 -379.67583 -13.119731 -718.87164 388.1128 291.39965 -379.67583 0 843900 -379.67637 -379.67637 -15.388227 9.3557662 1.2860975 -56.806546 -379.67637 0 844000 -379.67643 -379.67643 8.3361646 11.960921 9.844137 3.2034356 -379.67643 0 844100 -379.67643 -379.67643 0.45073588 0.56321161 0.33713858 0.45185744 -379.67643 0 844200 -379.67643 -379.67643 -0.15602154 -0.11271741 -0.26368516 -0.09166204 -379.67643 0 844300 -379.67643 -379.67643 -8.6654148e-05 -0.00025576565 -0.00013391557 0.00012971877 -379.67643 0 844318 -379.67643 -379.67643 -6.2697867e-05 0.00010958894 -7.9282338e-05 -0.0002184002 -379.67643 0 Loop time of 3.86729 on 1 procs for 438 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 = -379.675832316 -379.676430669 -379.676430669 Force two-norm initial, final = 0.773703 6.51247e-07 Force max component initial, final = 0.634116 1.92626e-07 Final line search alpha, max atom move = 1 1.92626e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2386 | 3.2386 | 3.2386 | 0.0 | 83.74 Neigh | 0.16791 | 0.16791 | 0.16791 | 0.0 | 4.34 Comm | 0.17217 | 0.17217 | 0.17217 | 0.0 | 4.45 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.02 Other | | 0.2874 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 844318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844318 -379.62662 -379.62662 -100.70572 -644.19591 346.5362 -4.4574571 -379.62662 0 844400 -379.62723 -379.62723 -3.0345953 -3.9505404 -5.787667 0.63442135 -379.62723 0 844500 -379.62726 -379.62726 -1.0947642 -1.5710645 -4.2388574 2.5256294 -379.62726 0 844600 -379.62727 -379.62727 -0.01806946 -0.040198867 0.12586044 -0.13986995 -379.62727 0 844700 -379.62727 -379.62727 -0.0029246972 0.0022848965 -0.0043345072 -0.006724481 -379.62727 0 844800 -379.62727 -379.62727 0.00045682354 0.0001755758 0.00069826241 0.0004966324 -379.62727 0 844900 -379.62727 -379.62727 3.5858705e-06 -3.2548586e-05 -5.026888e-06 4.8333085e-05 -379.62727 0 844999 -379.62727 -379.62727 6.3516158e-08 -4.6615838e-08 2.5668376e-08 2.1149594e-07 -379.62727 0 Loop time of 6.12862 on 1 procs for 681 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 = -379.626618809 -379.627265398 -379.627265398 Force two-norm initial, final = 0.656117 2.06934e-10 Force max component initial, final = 0.56824 1.86544e-10 Final line search alpha, max atom move = 1 1.86544e-10 Iterations, force evaluations = 681 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.287 | 5.287 | 5.287 | 0.0 | 86.27 Neigh | 0.33153 | 0.33153 | 0.33153 | 0.0 | 5.41 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 2.27 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.02 Other | | 0.3694 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 844999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844999 -379.58137 -379.58137 106.25556 -438.01739 359.19173 397.59234 -379.58137 0 845000 -379.58147 -379.58147 -157.10376 -60.831081 -119.19983 -291.28037 -379.58147 0 845100 -379.58201 -379.58201 7.6481878 -0.31183579 31.530598 -8.2741991 -379.58201 0 845200 -379.58202 -379.58202 0.15369393 -0.67615348 -0.13546156 1.2726968 -379.58202 0 845300 -379.58202 -379.58202 -1.6708159 -1.3027693 -2.0589227 -1.6507556 -379.58202 0 845400 -379.58202 -379.58202 0.87176067 0.80021491 1.1296079 0.68545919 -379.58202 0 845500 -379.58202 -379.58202 0.015330566 0.012378169 0.020344998 0.013268531 -379.58202 0 845523 -379.58202 -379.58202 -0.0095959094 -0.0091797038 -0.012235965 -0.007372059 -379.58202 0 Loop time of 4.7265 on 1 procs for 524 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 = -379.581368138 -379.582022438 -379.582022438 Force two-norm initial, final = 0.622621 2.70633e-05 Force max component initial, final = 0.386343 1.07916e-05 Final line search alpha, max atom move = 1 1.07916e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9568 | 3.9568 | 3.9568 | 0.0 | 83.72 Neigh | 0.2174 | 0.2174 | 0.2174 | 0.0 | 4.60 Comm | 0.12182 | 0.12182 | 0.12182 | 0.0 | 2.58 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.02 Other | | 0.4291 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 845523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845523 -379.54595 -379.54595 88.630418 -313.06103 261.3142 317.63809 -379.54595 0 845600 -379.54635 -379.54635 5.181486 6.6981189 19.072333 -10.225994 -379.54635 0 845700 -379.54636 -379.54636 -1.1120331 -1.1780897 -0.39302455 -1.7649849 -379.54636 0 845800 -379.54636 -379.54636 0.15671631 -0.19539357 -0.27098839 0.93653089 -379.54636 0 845900 -379.54636 -379.54636 -0.015642548 -0.056967684 0.10375297 -0.093712925 -379.54636 0 846000 -379.54636 -379.54636 3.5860424e-05 -0.00044369019 0.00047614019 7.5131281e-05 -379.54636 0 846012 -379.54636 -379.54636 3.6112005e-06 -0.0060818815 0.0035307344 0.0025619807 -379.54636 0 Loop time of 4.44762 on 1 procs for 489 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 = -379.545949905 -379.546359632 -379.546359632 Force two-norm initial, final = 0.466381 6.65921e-06 Force max component initial, final = 0.280188 5.36602e-06 Final line search alpha, max atom move = 1 5.36602e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6334 | 3.6334 | 3.6334 | 0.0 | 81.69 Neigh | 0.34479 | 0.34479 | 0.34479 | 0.0 | 7.75 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 2.53 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.39 Other | | 0.3392 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 846012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846012 -379.52328 -379.52328 -53.122834 -316.62612 73.057268 84.200348 -379.52328 0 846100 -379.52341 -379.52341 -1.6597148 -1.1716188 -1.734894 -2.0726316 -379.52341 0 846200 -379.52342 -379.52342 -0.66400644 0.83248628 -0.68920825 -2.1352973 -379.52342 0 846300 -379.52342 -379.52342 -0.14941667 -0.17361618 -0.13817138 -0.13646244 -379.52342 0 846400 -379.52342 -379.52342 -0.017527756 -0.16795041 -0.047697342 0.16306448 -379.52342 0 846487 -379.52342 -379.52342 3.0650469e-05 4.7312525e-05 2.34736e-05 2.1165282e-05 -379.52342 0 Loop time of 4.24453 on 1 procs for 475 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523279316 -379.523415788 -379.523415788 Force two-norm initial, final = 0.301573 9.11914e-08 Force max component initial, final = 0.279315 4.17413e-08 Final line search alpha, max atom move = 1 4.17413e-08 Iterations, force evaluations = 475 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6099 | 3.6099 | 3.6099 | 0.0 | 85.05 Neigh | 0.13001 | 0.13001 | 0.13001 | 0.0 | 3.06 Comm | 0.16294 | 0.16294 | 0.16294 | 0.0 | 3.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.03 Other | | 0.3403 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 846487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846487 -379.51635 -379.51635 -83.039855 -161.76211 -33.547327 -53.810127 -379.51635 0 846500 -379.51637 -379.51637 -10.50594 2.1565763 -12.786175 -20.88822 -379.51637 0 846600 -379.51637 -379.51637 0.18441289 -0.55252386 2.3953965 -1.289634 -379.51637 0 846700 -379.51637 -379.51637 0.35473873 0.67769083 -0.30673066 0.693256 -379.51637 0 846800 -379.51637 -379.51637 0.32688118 0.42977545 0.36264062 0.18822747 -379.51637 0 846900 -379.51637 -379.51637 -4.8207301e-05 -0.00016692548 -0.00041103662 0.0004333402 -379.51637 0 847000 -379.51637 -379.51637 -1.481035e-05 -3.0385146e-05 -2.1031103e-05 6.9851997e-06 -379.51637 0 847004 -379.51637 -379.51637 1.0986219e-07 5.0309695e-07 1.3899742e-07 -3.125078e-07 -379.51637 0 Loop time of 4.4678 on 1 procs for 517 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 = -379.516354493 -379.516372309 -379.516372309 Force two-norm initial, final = 0.154244 2.27755e-09 Force max component initial, final = 0.142695 4.68691e-10 Final line search alpha, max atom move = 1 4.68691e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8215 | 3.8215 | 3.8215 | 0.0 | 85.53 Neigh | 0.076839 | 0.076839 | 0.076839 | 0.0 | 1.72 Comm | 0.13158 | 0.13158 | 0.13158 | 0.0 | 2.95 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.03 Other | | 0.4364 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847004 -379.52624 -379.52624 -19.951786 83.282779 -56.513655 -86.624483 -379.52624 0 847100 -379.52626 -379.52626 -0.23141207 -0.22581687 -0.79983912 0.33141979 -379.52626 0 847200 -379.52626 -379.52626 0.014936803 0.031520932 -0.016359882 0.029649359 -379.52626 0 847300 -379.52626 -379.52626 -3.1927448e-05 0.00037438099 -0.0013547646 0.00088460129 -379.52626 0 847400 -379.52626 -379.52626 -0.00012001596 -0.00015778949 -7.9117888e-05 -0.00012314049 -379.52626 0 847500 -379.52626 -379.52626 -2.446443e-09 -6.2638298e-09 3.8737996e-09 -4.9492987e-09 -379.52626 0 847571 -379.52626 -379.52626 9.6401318e-09 1.7825385e-08 9.4411247e-09 1.6538861e-09 -379.52626 0 Loop time of 4.97801 on 1 procs for 567 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 = -379.526236108 -379.526264177 -379.526264177 Force two-norm initial, final = 0.119658 2.20521e-11 Force max component initial, final = 0.076409 1.57224e-11 Final line search alpha, max atom move = 1 1.57224e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1886 | 4.1886 | 4.1886 | 0.0 | 84.14 Neigh | 0.14744 | 0.14744 | 0.14744 | 0.0 | 2.96 Comm | 0.17922 | 0.17922 | 0.17922 | 0.0 | 3.60 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.017583 | 0.017583 | 0.017583 | 0.0 | 0.35 Other | | 0.445 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 847571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847571 -379.55081 -379.55081 -45.965876 241.40335 -161.11131 -218.18966 -379.55081 0 847600 -379.55097 -379.55097 42.198915 36.6663 30.219715 59.710731 -379.55097 0 847700 -379.55099 -379.55099 -0.58013287 -0.34013039 -1.9053765 0.50510823 -379.55099 0 847800 -379.55099 -379.55099 -0.88320745 -1.6523837 -1.2432039 0.24596527 -379.55099 0 847900 -379.55099 -379.55099 -0.023196762 -0.051085642 -0.025530849 0.0070262046 -379.55099 0 847911 -379.55099 -379.55099 0.10236311 0.12872658 0.028593703 0.14976906 -379.55099 0 Loop time of 3.11837 on 1 procs for 340 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 = -379.550813536 -379.550990186 -379.550990186 Force two-norm initial, final = 0.326208 0.000180277 Force max component initial, final = 0.212932 0.000132111 Final line search alpha, max atom move = 1 0.000132111 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.566 | 2.566 | 2.566 | 0.0 | 82.29 Neigh | 0.18346 | 0.18346 | 0.18346 | 0.0 | 5.88 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 3.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.2493 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 847911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847911 -379.58799 -379.58799 -91.487936 323.36172 -261.88602 -335.93951 -379.58799 0 848000 -379.58841 -379.58841 -2.4971182 -1.7188332 -3.3107935 -2.461728 -379.58841 0 848100 -379.58841 -379.58841 -0.38094492 -0.65785815 -0.61636273 0.1313861 -379.58841 0 848200 -379.58841 -379.58841 -0.3146008 -0.75324388 -0.64187931 0.4513208 -379.58841 0 848300 -379.58841 -379.58841 -0.055931293 -0.28343933 0.055619599 0.060025847 -379.58841 0 848400 -379.58841 -379.58841 -0.017616572 -0.015437497 -0.025081865 -0.012330355 -379.58841 0 848500 -379.58841 -379.58841 -4.7402522e-06 -2.6614062e-07 -7.4110233e-06 -6.5435926e-06 -379.58841 0 848505 -379.58841 -379.58841 0.00012485114 0.00014267442 7.197873e-05 0.00015990027 -379.58841 0 Loop time of 5.28652 on 1 procs for 594 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 = -379.587988258 -379.588414075 -379.588414075 Force two-norm initial, final = 0.481629 2.02806e-07 Force max component initial, final = 0.296307 1.41043e-07 Final line search alpha, max atom move = 1 1.41043e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4754 | 4.4754 | 4.4754 | 0.0 | 84.66 Neigh | 0.22063 | 0.22063 | 0.22063 | 0.0 | 4.17 Comm | 0.19857 | 0.19857 | 0.19857 | 0.0 | 3.76 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.03 Other | | 0.3903 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 848505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848505 -379.63496 -379.63496 -109.0202 443.58014 -356.76871 -413.87203 -379.63496 0 848600 -379.63563 -379.63563 11.559413 7.8470091 5.6548637 21.176366 -379.63563 0 848700 -379.63563 -379.63563 0.5054639 1.2472942 -1.6666192 1.9357167 -379.63563 0 848800 -379.63563 -379.63563 0.2490477 -0.057976448 1.2002514 -0.39513188 -379.63563 0 848900 -379.63563 -379.63563 0.0010319196 0.046142644 0.0041816054 -0.047228491 -379.63563 0 848918 -379.63563 -379.63563 -0.019803771 -0.035523106 0.013859026 -0.037747233 -379.63563 0 Loop time of 3.99703 on 1 procs for 413 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 = -379.634962429 -379.63563484 -379.63563484 Force two-norm initial, final = 0.632402 5.8691e-05 Force max component initial, final = 0.391221 3.32938e-05 Final line search alpha, max atom move = 1 3.32938e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2813 | 3.2813 | 3.2813 | 0.0 | 82.09 Neigh | 0.38591 | 0.38591 | 0.38591 | 0.0 | 9.66 Comm | 0.095945 | 0.095945 | 0.095945 | 0.0 | 2.40 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.017223 | 0.017223 | 0.017223 | 0.0 | 0.43 Other | | 0.2165 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848918 -379.68539 -379.68539 -89.644609 609.89541 -442.68524 -436.144 -379.68539 0 849000 -379.68619 -379.68619 12.035532 29.92961 14.141369 -7.9643817 -379.68619 0 849100 -379.6862 -379.6862 0.86692621 1.0892398 1.7625166 -0.25097779 -379.6862 0 849200 -379.6862 -379.6862 0.16362673 -0.23859026 0.64506058 0.08440987 -379.6862 0 849300 -379.6862 -379.6862 -0.80059012 -0.37486217 -1.1511046 -0.87580356 -379.6862 0 849400 -379.6862 -379.6862 -0.018454742 -0.033619925 -0.026408986 0.004664685 -379.6862 0 849500 -379.6862 -379.6862 -0.00073521904 -0.00087558931 -0.00064193698 -0.00068813082 -379.6862 0 849600 -379.6862 -379.6862 -2.8417067e-06 -7.5367682e-06 9.8436991e-07 -1.9727219e-06 -379.6862 0 849700 -379.6862 -379.6862 4.4583395e-08 1.0236731e-07 -5.34428e-08 8.4825679e-08 -379.6862 0 849799 -379.6862 -379.6862 -8.2752974e-09 1.0282928e-10 -1.018661e-08 -1.4742111e-08 -379.6862 0 Loop time of 7.80717 on 1 procs for 881 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 = -379.685389778 -379.686204736 -379.686204736 Force two-norm initial, final = 0.778643 1.59389e-11 Force max component initial, final = 0.537859 1.30021e-11 Final line search alpha, max atom move = 1 1.30021e-11 Iterations, force evaluations = 881 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.635 | 6.635 | 6.635 | 0.0 | 84.99 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 4.11 Comm | 0.11728 | 0.11728 | 0.11728 | 0.0 | 1.50 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.03 Other | | 0.7319 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 849799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849799 -379.73195 -379.73195 -127.90286 614.07319 -536.60222 -461.17955 -379.73195 0 849800 -379.73216 -379.73216 134.00175 170.5639 33.2259 198.21545 -379.73216 0 849900 -379.73279 -379.73279 -10.59609 -13.109976 -13.377658 -5.3006354 -379.73279 0 850000 -379.73281 -379.73281 1.9418342 10.853515 -1.5133199 -3.5146926 -379.73281 0 850100 -379.73281 -379.73281 0.76481521 1.6213282 2.0634453 -1.3903279 -379.73281 0 850200 -379.73281 -379.73281 0.01186712 0.053291375 0.038741219 -0.056431234 -379.73281 0 850300 -379.73281 -379.73281 0.00063902948 -0.00081780399 -0.00072212156 0.003457014 -379.73281 0 850315 -379.73281 -379.73281 0.0019544381 0.00020772902 0.0078878779 -0.0022322925 -379.73281 0 Loop time of 4.98131 on 1 procs for 516 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 = -379.731953099 -379.732814015 -379.732814015 Force two-norm initial, final = 0.835656 7.65454e-06 Force max component initial, final = 0.541505 6.95696e-06 Final line search alpha, max atom move = 1 6.95696e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7471 | 3.7471 | 3.7471 | 0.0 | 75.22 Neigh | 0.47064 | 0.47064 | 0.47064 | 0.0 | 9.45 Comm | 0.23972 | 0.23972 | 0.23972 | 0.0 | 4.81 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.02 Other | | 0.5223 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 114 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 : 850315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850315 -379.76833 -379.76833 -133.57117 613.25891 -595.93779 -418.03461 -379.76833 0 850400 -379.76899 -379.76899 23.023571 27.733668 22.407513 18.929531 -379.76899 0 850500 -379.76902 -379.76902 -1.0460234 3.4302159 0.043277048 -6.6115633 -379.76902 0 850600 -379.76902 -379.76902 1.8323219 0.55115077 4.6595194 0.28629557 -379.76902 0 850700 -379.76902 -379.76902 0.15889442 0.20457785 0.21947154 0.052633873 -379.76902 0 850800 -379.76902 -379.76902 0.0046685325 -0.0030374552 -0.012784789 0.029827842 -379.76902 0 850840 -379.76902 -379.76902 0.0055718631 0.022736403 0.012221152 -0.018241966 -379.76902 0 Loop time of 5.07728 on 1 procs for 525 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 = -379.76832608 -379.769016295 -379.769016295 Force two-norm initial, final = 0.845337 2.92858e-05 Force max component initial, final = 0.540735 2.00383e-05 Final line search alpha, max atom move = 1 2.00383e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9829 | 3.9829 | 3.9829 | 0.0 | 78.44 Neigh | 0.66016 | 0.66016 | 0.66016 | 0.0 | 13.00 Comm | 0.1036 | 0.1036 | 0.1036 | 0.0 | 2.04 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.02 Other | | 0.3292 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850840 -379.78665 -379.78665 -8.4706677 735.2215 -576.57854 -184.05496 -379.78665 0 850900 -379.78699 -379.78699 -1.0311913 -5.5841824 2.2821568 0.20845181 -379.78699 0 851000 -379.78699 -379.78699 -1.9993575 -2.3239576 -1.8145728 -1.8595422 -379.78699 0 851100 -379.787 -379.787 0.30895027 0.49118645 0.058486924 0.37717744 -379.787 0 851200 -379.787 -379.787 0.040508154 0.031462799 0.017370391 0.072691273 -379.787 0 851300 -379.787 -379.787 0.0019698013 0.0039666333 0.0068467921 -0.0049040215 -379.787 0 851329 -379.787 -379.787 -0.0017264313 0.00025329994 -0.0023275529 -0.0031050409 -379.787 0 Loop time of 4.34624 on 1 procs for 489 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 = -379.786654521 -379.78699516 -379.78699516 Force two-norm initial, final = 0.840898 7.03233e-06 Force max component initial, final = 0.648209 2.73776e-06 Final line search alpha, max atom move = 1 2.73776e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7784 | 3.7784 | 3.7784 | 0.0 | 86.93 Neigh | 0.11098 | 0.11098 | 0.11098 | 0.0 | 2.55 Comm | 0.09378 | 0.09378 | 0.09378 | 0.0 | 2.16 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.03 Other | | 0.3617 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851329 -379.77551 -379.77551 -26.515056 497.61454 -660.58958 83.429869 -379.77551 0 851400 -379.77572 -379.77572 1.7233284 1.5665327 3.9952201 -0.39176748 -379.77572 0 851500 -379.77572 -379.77572 2.2030577 0.11147843 1.2990326 5.1986622 -379.77572 0 851600 -379.77572 -379.77572 0.066686929 0.56381015 0.00268805 -0.36643741 -379.77572 0 851700 -379.77572 -379.77572 0.0024237637 0.01332499 -0.013297925 0.007244226 -379.77572 0 851800 -379.77572 -379.77572 0.0012541868 -0.00053239332 0.0010556981 0.0032392557 -379.77572 0 851900 -379.77572 -379.77572 0.0011173233 -4.9590057e-05 0.0034730502 -7.1490111e-05 -379.77572 0 852000 -379.77572 -379.77572 -5.0804793e-06 -3.230312e-06 -1.1529493e-06 -1.0858177e-05 -379.77572 0 852040 -379.77572 -379.77572 5.4969787e-07 5.6135171e-07 6.0111041e-07 4.8663148e-07 -379.77572 0 Loop time of 6.09609 on 1 procs for 711 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 = -379.775509632 -379.775720583 -379.775720583 Force two-norm initial, final = 0.733529 6.70864e-09 Force max component initial, final = 0.582406 1.29013e-09 Final line search alpha, max atom move = 1 1.29013e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5148 | 5.5148 | 5.5148 | 0.0 | 90.46 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 1.86 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 1.77 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.03 Other | | 0.358 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 852040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852040 -379.73083 -379.73083 126.25509 497.58625 -610.04512 491.22413 -379.73083 0 852100 -379.73171 -379.73171 49.505838 46.084726 57.73453 44.69826 -379.73171 0 852200 -379.73177 -379.73177 5.5480019 -0.70093896 -2.0354698 19.380414 -379.73177 0 852300 -379.73178 -379.73178 -0.31933002 -0.087146075 -0.86465935 -0.0061846494 -379.73178 0 852400 -379.73178 -379.73178 -0.72123456 -1.4920637 -0.62509531 -0.046544694 -379.73178 0 852500 -379.73178 -379.73178 0.0017895112 0.012881142 -0.012433205 0.0049205966 -379.73178 0 852600 -379.73178 -379.73178 0.00055354441 0.00042175355 -1.3431009e-05 0.0012523107 -379.73178 0 852698 -379.73178 -379.73178 1.3469443e-06 -1.9324328e-06 6.1018587e-06 -1.2859303e-07 -379.73178 0 Loop time of 6.50233 on 1 procs for 658 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 = -379.730825519 -379.731776833 -379.731776833 Force two-norm initial, final = 0.828117 1.024e-08 Force max component initial, final = 0.537833 5.38192e-09 Final line search alpha, max atom move = 1 5.38192e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1344 | 5.1344 | 5.1344 | 0.0 | 78.96 Neigh | 0.73303 | 0.73303 | 0.73303 | 0.0 | 11.27 Comm | 0.14669 | 0.14669 | 0.14669 | 0.0 | 2.26 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.018717 | 0.018717 | 0.018717 | 0.0 | 0.29 Other | | 0.4692 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 171 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852698 -379.64942 -379.64942 240.61324 441.23909 -551.69741 832.29805 -379.64942 0 852700 -379.64971 -379.64971 112.97888 110.80764 227.40379 0.72521762 -379.64971 0 852800 -379.65166 -379.65166 45.822591 49.766343 -11.777935 99.479364 -379.65166 0 852900 -379.6517 -379.6517 -2.0165122 -1.8809645 -1.7137544 -2.4548176 -379.6517 0 853000 -379.6517 -379.6517 0.01336607 -0.76817051 -0.85551868 1.6637874 -379.6517 0 853100 -379.6517 -379.6517 -0.056711337 0.0023609076 -0.077007955 -0.095486964 -379.6517 0 853161 -379.6517 -379.6517 0.00026819212 0.00064116981 0.00027960304 -0.00011619647 -379.6517 0 Loop time of 4.61322 on 1 procs for 463 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 = -379.649422506 -379.651704891 -379.651704891 Force two-norm initial, final = 0.988383 2.10454e-06 Force max component initial, final = 0.733845 5.65322e-07 Final line search alpha, max atom move = 1 5.65322e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3407 | 3.3407 | 3.3407 | 0.0 | 72.42 Neigh | 0.69867 | 0.69867 | 0.69867 | 0.0 | 15.14 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 3.24 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.02 Other | | 0.4231 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853161 -379.53178 -379.53178 215.44817 128.78724 -533.01024 1050.5675 -379.53178 0 853200 -379.53535 -379.53535 7.9527921 63.292837 11.347923 -50.782384 -379.53535 0 853300 -379.53562 -379.53562 20.50847 0.96926186 18.168654 42.387494 -379.53562 0 853400 -379.53564 -379.53564 0.28791308 0.10306387 -0.087966181 0.84864155 -379.53564 0 853500 -379.53564 -379.53564 -0.12404958 -0.26313036 -0.77144783 0.66242945 -379.53564 0 853600 -379.53564 -379.53564 -0.013513489 0.024165483 -0.011124096 -0.053581855 -379.53564 0 853641 -379.53564 -379.53564 0.00024950086 -0.0027402359 0.0012302192 0.0022585193 -379.53564 0 Loop time of 4.7003 on 1 procs for 480 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 = -379.531779843 -379.535636617 -379.535636617 Force two-norm initial, final = 1.09044 3.83622e-06 Force max component initial, final = 0.926461 2.41687e-06 Final line search alpha, max atom move = 1 2.41687e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.838 | 3.838 | 3.838 | 0.0 | 81.66 Neigh | 0.49072 | 0.49072 | 0.49072 | 0.0 | 10.44 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 2.47 Output | 0.016458 | 0.016458 | 0.016458 | 0.0 | 0.35 Modify | 0.017344 | 0.017344 | 0.017344 | 0.0 | 0.37 Other | | 0.2218 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 128 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 : 853641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853641 -379.38296 -379.38296 278.50144 -48.055221 -461.67653 1345.2361 -379.38296 0 853700 -379.38871 -379.38871 -34.501218 -29.589192 -52.088343 -21.82612 -379.38871 0 853800 -379.38892 -379.38892 -6.6379938 5.1398009 0.30744702 -25.361229 -379.38892 0 853900 -379.38895 -379.38895 3.6356729 4.5021895 5.0971412 1.3076881 -379.38895 0 854000 -379.38895 -379.38895 0.20135133 0.13664854 0.65298605 -0.1855806 -379.38895 0 854100 -379.38895 -379.38895 0.0030141037 0.0090105712 -0.0026494317 0.0026811715 -379.38895 0 854200 -379.38895 -379.38895 -2.1916059e-07 -9.1996198e-06 2.5301816e-06 6.0119564e-06 -379.38895 0 854300 -379.38895 -379.38895 -4.8677397e-08 -5.9576923e-07 4.5068473e-07 -9.4769831e-10 -379.38895 0 854333 -379.38895 -379.38895 -1.4126724e-08 4.2120471e-08 1.1328695e-08 -9.5829337e-08 -379.38895 0 Loop time of 6.50621 on 1 procs for 692 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 = -379.382956035 -379.388949609 -379.388949609 Force two-norm initial, final = 1.31527 9.52558e-11 Force max component initial, final = 1.18652 8.45019e-11 Final line search alpha, max atom move = 1 8.45019e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4428 | 5.4428 | 5.4428 | 0.0 | 83.66 Neigh | 0.59506 | 0.59506 | 0.59506 | 0.0 | 9.15 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 1.78 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.02 Other | | 0.3509 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 134 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 : 854333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854333 -379.21262 -379.21262 325.95549 -207.44558 -386.52955 1571.8416 -379.21262 0 854400 -379.22028 -379.22028 58.496506 85.949637 102.52481 -12.984925 -379.22028 0 854500 -379.22043 -379.22043 14.112759 18.452779 12.924515 10.960984 -379.22043 0 854600 -379.22044 -379.22044 -0.82682247 -1.8498634 4.2850223 -4.9156264 -379.22044 0 854700 -379.22044 -379.22044 -0.32164879 -0.39591627 -0.18245556 -0.38657453 -379.22044 0 854800 -379.22044 -379.22044 -0.00032089228 -0.0024585426 0.001049264 0.00044660171 -379.22044 0 854811 -379.22044 -379.22044 -0.047001138 -0.04463234 -0.061768286 -0.034602787 -379.22044 0 Loop time of 4.70059 on 1 procs for 478 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 = -379.212619321 -379.220440816 -379.220440816 Force two-norm initial, final = 1.50935 7.41469e-05 Force max component initial, final = 1.38669 5.45123e-05 Final line search alpha, max atom move = 1 5.45123e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5847 | 3.5847 | 3.5847 | 0.0 | 76.26 Neigh | 0.70631 | 0.70631 | 0.70631 | 0.0 | 15.03 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 2.15 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.38 Other | | 0.2907 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 140 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 : 854811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854811 -379.03137 -379.03137 472.28213 -311.6554 -231.35589 1959.8577 -379.03137 0 854900 -379.04137 -379.04137 62.930796 72.532469 74.634176 41.625742 -379.04137 0 855000 -379.04159 -379.04159 31.236945 39.65714 41.025708 13.027986 -379.04159 0 855100 -379.0416 -379.0416 0.92975812 -4.0381126 -0.71020312 7.5375901 -379.0416 0 855200 -379.04161 -379.04161 0.6190829 0.36439014 0.76561979 0.72723876 -379.04161 0 855300 -379.04161 -379.04161 -0.25491998 -0.074204922 -0.40310607 -0.28744895 -379.04161 0 855400 -379.04161 -379.04161 0.0026869861 -0.0048647654 0.018274645 -0.0053489213 -379.04161 0 855500 -379.04161 -379.04161 0.00041831091 -0.0040044558 0.0011356831 0.0041237054 -379.04161 0 855600 -379.04161 -379.04161 -2.2067074e-07 -2.3814337e-06 2.0364131e-05 -1.864471e-05 -379.04161 0 855700 -379.04161 -379.04161 8.4482419e-08 8.9226532e-08 5.9385412e-08 1.0483531e-07 -379.04161 0 855800 -379.04161 -379.04161 -6.615984e-09 -1.178499e-08 -1.0565018e-08 2.5020556e-09 -379.04161 0 855889 -379.04161 -379.04161 7.6558074e-10 3.8902985e-09 7.1524693e-10 -2.3088032e-09 -379.04161 0 Loop time of 10.728 on 1 procs for 1078 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 = -379.031374573 -379.041607214 -379.041607214 Force two-norm initial, final = 1.83222 5.73943e-12 Force max component initial, final = 1.72947 3.43527e-12 Final line search alpha, max atom move = 1 3.43527e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1211 | 8.1211 | 8.1211 | 0.0 | 75.70 Neigh | 1.3432 | 1.3432 | 1.3432 | 0.0 | 12.52 Comm | 0.48283 | 0.48283 | 0.48283 | 0.0 | 4.50 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.018613 | 0.018613 | 0.018613 | 0.0 | 0.17 Other | | 0.7618 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 339 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855889 -378.85243 -378.85243 475.95697 -317.52292 -249.42881 1994.8227 -378.85243 0 855900 -378.8604 -378.8604 162.63004 301.19202 160.42415 26.273971 -378.8604 0 856000 -378.86279 -378.86279 -18.942937 -13.922742 5.2117645 -48.117832 -378.86279 0 856100 -378.86291 -378.86291 -25.623511 -35.11898 -42.255943 0.50438953 -378.86291 0 856200 -378.86293 -378.86293 -2.7481341 -3.9546101 2.0103716 -6.3001637 -378.86293 0 856300 -378.86293 -378.86293 1.7136747 -0.049533912 -0.72583505 5.9163932 -378.86293 0 856400 -378.86293 -378.86293 -0.12915012 -0.05376322 -0.61859324 0.2849061 -378.86293 0 856500 -378.86293 -378.86293 0.21251002 0.22542454 0.19344265 0.21866287 -378.86293 0 856600 -378.86293 -378.86293 0.00073526935 -0.013387091 0.012904377 0.0026885224 -378.86293 0 856644 -378.86293 -378.86293 -0.010484181 0.0076896878 -0.018976227 -0.020166006 -378.86293 0 Loop time of 7.97413 on 1 procs for 755 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 = -378.852426161 -378.862929206 -378.862929206 Force two-norm initial, final = 1.86592 2.86213e-05 Force max component initial, final = 1.76107 1.77999e-05 Final line search alpha, max atom move = 1 1.77999e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3369 | 5.3369 | 5.3369 | 0.0 | 66.93 Neigh | 1.5234 | 1.5234 | 1.5234 | 0.0 | 19.10 Comm | 0.46191 | 0.46191 | 0.46191 | 0.0 | 5.79 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.02 Other | | 0.6499 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 334 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856644 -378.68353 -378.68353 483.01542 -342.5054 -34.637702 1826.1894 -378.68353 0 856700 -378.69231 -378.69231 39.393231 179.37421 87.719333 -148.91385 -378.69231 0 856800 -378.69266 -378.69266 -7.4137844 -2.2173191 -10.654401 -9.3696336 -378.69266 0 856900 -378.69268 -378.69268 -0.75274141 -1.0863231 -0.66550445 -0.50639667 -378.69268 0 857000 -378.69268 -378.69268 0.029475297 -0.72757764 -1.3348069 2.1508105 -378.69268 0 857100 -378.69268 -378.69268 -0.20710794 0.07227612 -0.039969809 -0.65363014 -378.69268 0 857200 -378.69268 -378.69268 -0.11911273 -0.42250276 -0.00054528961 0.065709864 -378.69268 0 857300 -378.69268 -378.69268 -0.11647278 -0.12784877 -0.071060165 -0.15050939 -378.69268 0 857400 -378.69268 -378.69268 0.002735539 0.033840353 0.03588756 -0.061521296 -378.69268 0 857500 -378.69268 -378.69268 0.00014110413 -0.00026566412 0.00048953534 0.00019944118 -378.69268 0 857600 -378.69268 -378.69268 9.0076759e-08 1.7526522e-06 1.0934597e-07 -1.5917678e-06 -378.69268 0 857611 -378.69268 -378.69268 -1.3444057e-06 -1.0604567e-06 -1.1988492e-06 -1.7739111e-06 -378.69268 0 Loop time of 8.8136 on 1 procs for 967 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 = -378.683526675 -378.692676693 -378.692676693 Force two-norm initial, final = 1.71225 2.14403e-09 Force max component initial, final = 1.61294 1.56659e-09 Final line search alpha, max atom move = 1 1.56659e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2486 | 7.2486 | 7.2486 | 0.0 | 82.24 Neigh | 0.67079 | 0.67079 | 0.67079 | 0.0 | 7.61 Comm | 0.31758 | 0.31758 | 0.31758 | 0.0 | 3.60 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0020747 | 0.0020747 | 0.0020747 | 0.0 | 0.02 Other | | 0.5741 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 142 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 : 857611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857611 -378.70023 -378.70023 -86.139876 -24.78057 -96.515055 -137.124 -378.70023 0 857700 -378.70028 -378.70028 -0.040838137 0.2774611 -0.48849651 0.088520992 -378.70028 0 857800 -378.70028 -378.70028 -0.82334365 0.053446202 -2.7548739 0.23139678 -378.70028 0 857900 -378.70028 -378.70028 0.65767635 0.70605097 0.81877149 0.44820658 -378.70028 0 858000 -378.70028 -378.70028 -0.0080794774 -0.088664024 0.31231965 -0.24789406 -378.70028 0 858100 -378.70028 -378.70028 0.037647579 0.1044146 0.12908681 -0.12055868 -378.70028 0 858200 -378.70028 -378.70028 0.0036431876 -0.036835034 -0.031219826 0.078984422 -378.70028 0 858300 -378.70028 -378.70028 0.0048273393 0.0043159876 -0.076935119 0.087101149 -378.70028 0 858400 -378.70028 -378.70028 -5.4314906e-05 0.00015261556 6.2868175e-06 -0.0003218471 -378.70028 0 Loop time of 6.85497 on 1 procs for 789 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 = -378.700233771 -378.700277024 -378.700277024 Force two-norm initial, final = 0.152088 1.11699e-06 Force max component initial, final = 0.121163 2.84375e-07 Final line search alpha, max atom move = 1 2.84375e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7289 | 5.7289 | 5.7289 | 0.0 | 83.57 Neigh | 0.22696 | 0.22696 | 0.22696 | 0.0 | 3.31 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 2.81 Output | 0.016526 | 0.016526 | 0.016526 | 0.0 | 0.24 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.6882 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 58 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 : 858400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858400 -378.53473 -378.53473 341.48413 -461.81595 -110.70178 1596.9701 -378.53473 0 858500 -378.54211 -378.54211 -4.4968448 -0.18633826 -7.6464418 -5.6577544 -378.54211 0 858600 -378.5422 -378.5422 0.22941152 -0.034323526 0.29749918 0.42505891 -378.5422 0 858700 -378.54221 -378.54221 1.7629558 1.6009306 2.1465901 1.5413465 -378.54221 0 858800 -378.54221 -378.54221 -0.019475848 -0.0047929123 -0.0041966427 -0.049437989 -378.54221 0 858900 -378.54221 -378.54221 0.0020248613 0.0021434585 0.0028087373 0.0011223881 -378.54221 0 859000 -378.54221 -378.54221 2.8654817e-05 -2.9881116e-05 -2.4940324e-05 0.00014078589 -378.54221 0 859100 -378.54221 -378.54221 -4.5941221e-07 -1.3449647e-06 -8.316057e-08 4.9888658e-08 -378.54221 0 859191 -378.54221 -378.54221 -5.6794979e-08 -9.3983769e-08 -1.700435e-08 -5.9396817e-08 -378.54221 0 Loop time of 7.17176 on 1 procs for 791 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 = -378.534727977 -378.542207683 -378.542207683 Force two-norm initial, final = 1.53706 1.00818e-10 Force max component initial, final = 1.41099 8.30879e-11 Final line search alpha, max atom move = 1 8.30879e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8923 | 5.8923 | 5.8923 | 0.0 | 82.16 Neigh | 0.38944 | 0.38944 | 0.38944 | 0.0 | 5.43 Comm | 0.1816 | 0.1816 | 0.1816 | 0.0 | 2.53 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.018054 | 0.018054 | 0.018054 | 0.0 | 0.25 Other | | 0.69 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 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 : 859191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859191 -378.39502 -378.39502 356.42996 -370.31191 -67.62887 1507.2307 -378.39502 0 859200 -378.39921 -378.39921 214.76249 301.20565 -270.03453 613.11633 -378.39921 0 859300 -378.401 -378.401 31.789409 0.65355134 17.696839 77.017837 -378.401 0 859400 -378.40109 -378.40109 0.43835479 0.8982803 2.1758285 -1.7590444 -378.40109 0 859500 -378.40109 -378.40109 -0.65895697 -0.36398196 -1.3410608 -0.27182818 -378.40109 0 859600 -378.40109 -378.40109 0.018130201 0.063409317 -0.13675318 0.12773447 -378.40109 0 859700 -378.40109 -378.40109 -0.0015760664 -0.0012849195 -0.0027063411 -0.00073693855 -378.40109 0 859800 -378.40109 -378.40109 -4.5127891e-06 -1.3975428e-05 1.7205469e-05 -1.6768408e-05 -378.40109 0 859900 -378.40109 -378.40109 -2.3801524e-07 -4.1277999e-07 -6.5780202e-08 -2.3548554e-07 -378.40109 0 860000 -378.40109 -378.40109 -2.385083e-09 -2.0097721e-09 -7.4095923e-09 2.2641153e-09 -378.40109 0 860025 -378.40109 -378.40109 3.2181107e-09 -8.4070395e-09 3.2646026e-09 1.4796769e-08 -378.40109 0 Loop time of 7.72113 on 1 procs for 834 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 = -378.395021436 -378.40109368 -378.40109368 Force two-norm initial, final = 1.43026 1.93232e-11 Force max component initial, final = 1.3322 1.30772e-11 Final line search alpha, max atom move = 1 1.30772e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8592 | 5.8592 | 5.8592 | 0.0 | 75.89 Neigh | 0.60328 | 0.60328 | 0.60328 | 0.0 | 7.81 Comm | 0.33532 | 0.33532 | 0.33532 | 0.0 | 4.34 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.01 Modify | 0.01817 | 0.01817 | 0.01817 | 0.0 | 0.24 Other | | 0.9048 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 144 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 : 860025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860025 -378.27732 -378.27732 358.61467 -216.40905 -36.308065 1328.5611 -378.27732 0 860100 -378.28183 -378.28183 -9.0534513 -4.584508 -9.7592167 -12.816629 -378.28183 0 860200 -378.28196 -378.28196 0.82674444 0.50678285 -0.04332241 2.0167729 -378.28196 0 860300 -378.28197 -378.28197 -0.10632875 -2.7184961 -0.27426403 2.6737739 -378.28197 0 860400 -378.28197 -378.28197 -0.055524494 -0.096145285 0.1424727 -0.2129009 -378.28197 0 860468 -378.28197 -378.28197 -0.01793121 -0.0079607938 -0.044568985 -0.0012638513 -378.28197 0 Loop time of 4.31995 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 = -378.27731755 -378.281966527 -378.281966527 Force two-norm initial, final = 1.24062 7.40793e-05 Force max component initial, final = 1.17467 3.94176e-05 Final line search alpha, max atom move = 1 3.94176e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2362 | 3.2362 | 3.2362 | 0.0 | 74.91 Neigh | 0.49926 | 0.49926 | 0.49926 | 0.0 | 11.56 Comm | 0.26301 | 0.26301 | 0.26301 | 0.0 | 6.09 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.02 Other | | 0.3203 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 115 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 : 860468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860468 -378.18291 -378.18291 239.81227 -330.92598 -27.406814 1077.7696 -378.18291 0 860500 -378.18558 -378.18558 33.659291 14.927393 58.277758 27.772723 -378.18558 0 860600 -378.18588 -378.18588 -8.3383707 -2.5844212 -1.9652233 -20.465468 -378.18588 0 860700 -378.18591 -378.18591 -3.5595332 -2.9103362 -2.3145099 -5.4537536 -378.18591 0 860800 -378.18591 -378.18591 -3.3740647 -3.948098 -1.1705933 -5.0035029 -378.18591 0 860900 -378.18591 -378.18591 0.29270012 1.0373849 -0.20574116 0.046456673 -378.18591 0 861000 -378.18591 -378.18591 -0.17667509 -0.15247107 -0.66941471 0.29186049 -378.18591 0 861100 -378.18591 -378.18591 -0.0028576196 0.0034593385 -0.0082227312 -0.003809466 -378.18591 0 861200 -378.18591 -378.18591 -0.00058061547 -0.005969899 0.0046860079 -0.00045795531 -378.18591 0 861300 -378.18591 -378.18591 -1.8399513e-09 -1.5269259e-07 1.0150878e-07 4.5663947e-08 -378.18591 0 861376 -378.18591 -378.18591 1.6724299e-08 3.1371859e-08 -1.3733393e-08 3.2534431e-08 -378.18591 0 Loop time of 9.00199 on 1 procs for 908 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.182908087 -378.185909055 -378.185909055 Force two-norm initial, final = 1.03554 4.25542e-11 Force max component initial, final = 0.953245 2.87735e-11 Final line search alpha, max atom move = 1 2.87735e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4505 | 6.4505 | 6.4505 | 0.0 | 71.66 Neigh | 1.2551 | 1.2551 | 1.2551 | 0.0 | 13.94 Comm | 0.41635 | 0.41635 | 0.41635 | 0.0 | 4.63 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.25 Other | | 0.8573 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 290 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861376 -378.11144 -378.11144 216.45083 -247.34326 -6.4127733 903.10853 -378.11144 0 861400 -378.11309 -378.11309 45.190983 80.519149 -4.5310529 59.584855 -378.11309 0 861500 -378.11337 -378.11337 11.559347 8.2395811 19.846537 6.5919224 -378.11337 0 861600 -378.1134 -378.1134 -2.2082505 -3.0466263 -1.4412899 -2.1368354 -378.1134 0 861700 -378.1134 -378.1134 0.93327021 2.113232 2.8111005 -2.1245218 -378.1134 0 861800 -378.1134 -378.1134 0.095460367 0.039677823 0.068112824 0.17859045 -378.1134 0 861900 -378.1134 -378.1134 0.0077970381 0.078132511 -0.11124955 0.056508151 -378.1134 0 862000 -378.1134 -378.1134 -0.049277413 -0.006042001 -0.10729749 -0.034492744 -378.1134 0 862100 -378.1134 -378.1134 0.033735129 0.059631683 0.0081664107 0.033407294 -378.1134 0 862110 -378.1134 -378.1134 0.0094125221 0.062274071 -0.026806963 -0.0072295416 -378.1134 0 Loop time of 6.72437 on 1 procs for 734 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 = -378.111441391 -378.113397887 -378.113397887 Force two-norm initial, final = 0.855286 7.77857e-05 Force max component initial, final = 0.798953 5.51111e-05 Final line search alpha, max atom move = 1 5.51111e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3034 | 5.3034 | 5.3034 | 0.0 | 78.87 Neigh | 0.50824 | 0.50824 | 0.50824 | 0.0 | 7.56 Comm | 0.26121 | 0.26121 | 0.26121 | 0.0 | 3.88 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.6496 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 120 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 : 862110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862110 -378.06407 -378.06407 120.5382 -189.02107 -34.144466 584.78014 -378.06407 0 862200 -378.06493 -378.06493 35.012439 14.915308 54.953291 35.168718 -378.06493 0 862300 -378.06497 -378.06497 -0.19545451 -1.0453981 0.38934805 0.069686513 -378.06497 0 862400 -378.06497 -378.06497 -1.5310015 -0.66145832 -2.4415666 -1.4899794 -378.06497 0 862500 -378.06497 -378.06497 -1.3506529 -2.565399 -0.82336995 -0.66318968 -378.06497 0 862600 -378.06497 -378.06497 -0.15583086 -0.19693437 -0.080631636 -0.18992658 -378.06497 0 862700 -378.06497 -378.06497 -0.0052143631 0.10010659 -0.072161543 -0.04358814 -378.06497 0 862800 -378.06497 -378.06497 -0.0011523168 -0.025818172 0.023961272 -0.0016000506 -378.06497 0 862887 -378.06497 -378.06497 0.00093537189 0.0019731435 0.0015485592 -0.00071558697 -378.06497 0 Loop time of 6.93373 on 1 procs for 777 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 = -378.064072967 -378.064965848 -378.064965848 Force two-norm initial, final = 0.562157 2.7823e-06 Force max component initial, final = 0.517467 1.74639e-06 Final line search alpha, max atom move = 1 1.74639e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7876 | 5.7876 | 5.7876 | 0.0 | 83.47 Neigh | 0.33087 | 0.33087 | 0.33087 | 0.0 | 4.77 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 1.67 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.02 Other | | 0.6975 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 862887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862887 -378.0405 -378.0405 143.08722 -88.291566 -11.119251 528.67247 -378.0405 0 862900 -378.04076 -378.04076 -5.021417 7.3603303 -61.929909 39.505327 -378.04076 0 863000 -378.0409 -378.0409 0.87792636 -7.5224332 3.5164537 6.6397586 -378.0409 0 863100 -378.04091 -378.04091 0.34709421 0.27624887 -0.066163768 0.83119753 -378.04091 0 863200 -378.04091 -378.04091 -0.38857327 -0.36471007 -0.65492956 -0.14608018 -378.04091 0 863300 -378.04091 -378.04091 -0.56927045 -1.8284513 -0.69545461 0.81609455 -378.04091 0 863400 -378.04091 -378.04091 -0.0022457833 -0.004373288 -0.0015948888 -0.00076917312 -378.04091 0 863500 -378.04091 -378.04091 -0.00011149609 -0.00044090418 0.00041651901 -0.00031010311 -378.04091 0 863600 -378.04091 -378.04091 -1.6874733e-06 1.3668747e-05 -7.439406e-05 5.5662894e-05 -378.04091 0 863695 -378.04091 -378.04091 2.1460697e-10 9.8308546e-09 1.8485169e-08 -2.7672203e-08 -378.04091 0 Loop time of 7.19246 on 1 procs for 808 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 = -378.040498303 -378.040913583 -378.040913583 Force two-norm initial, final = 0.48188 3.20136e-11 Force max component initial, final = 0.467884 2.44896e-11 Final line search alpha, max atom move = 1 2.44896e-11 Iterations, force evaluations = 808 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9168 | 5.9168 | 5.9168 | 0.0 | 82.26 Neigh | 0.35496 | 0.35496 | 0.35496 | 0.0 | 4.94 Comm | 0.23673 | 0.23673 | 0.23673 | 0.0 | 3.29 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.02 Other | | 0.6819 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 863695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863695 -378.04132 -378.04132 -48.141972 2.9458359 -7.1415053 -140.23025 -378.04132 0 863700 -378.04133 -378.04133 92.483516 158.7793 145.02669 -26.355442 -378.04133 0 863800 -378.04138 -378.04138 -2.4021357 -0.93231565 -1.5121196 -4.7619718 -378.04138 0 863900 -378.04139 -378.04139 0.24405934 0.3246653 0.34012852 0.067384202 -378.04139 0 864000 -378.04139 -378.04139 0.37298203 0.70648135 0.63333772 -0.220873 -378.04139 0 864100 -378.04139 -378.04139 0.026470359 0.080821015 -0.0770913 0.075681362 -378.04139 0 864200 -378.04139 -378.04139 0.011486132 -0.033809128 0.015786422 0.052481102 -378.04139 0 864234 -378.04139 -378.04139 0.009208262 0.0013992673 0.027500049 -0.0012745304 -378.04139 0 Loop time of 4.81474 on 1 procs for 539 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 = -378.041320108 -378.041387221 -378.041387221 Force two-norm initial, final = 0.127511 4.74564e-05 Force max component initial, final = 0.124125 2.43407e-05 Final line search alpha, max atom move = 1 2.43407e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8116 | 3.8116 | 3.8116 | 0.0 | 79.16 Neigh | 0.24742 | 0.24742 | 0.24742 | 0.0 | 5.14 Comm | 0.17882 | 0.17882 | 0.17882 | 0.0 | 3.71 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.02 Other | | 0.5755 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864234 -378.06619 -378.06619 -25.45574 106.55131 11.661134 -194.57966 -378.06619 0 864300 -378.06642 -378.06642 -8.6149844 -2.3408722 -21.488683 -2.015398 -378.06642 0 864400 -378.06643 -378.06643 0.20856928 -1.9567592 -0.29269125 2.8751583 -378.06643 0 864500 -378.06643 -378.06643 -0.34949383 -1.3026788 0.32836072 -0.074163375 -378.06643 0 864600 -378.06643 -378.06643 -0.0062675945 -0.083967639 0.14940384 -0.084238987 -378.06643 0 864700 -378.06643 -378.06643 -4.3644e-05 0.00013026914 -0.0001651994 -9.6001741e-05 -378.06643 0 864800 -378.06643 -378.06643 2.9155489e-07 -1.1526344e-06 4.5889249e-06 -2.5616258e-06 -378.06643 0 864900 -378.06643 -378.06643 5.8547444e-08 6.5632331e-08 6.8195969e-08 4.1814032e-08 -378.06643 0 865000 -378.06643 -378.06643 -8.7150008e-09 -1.8010534e-08 -1.4808711e-08 6.6742423e-09 -378.06643 0 865100 -378.06643 -378.06643 -2.18625e-09 -1.8920201e-09 -1.3328956e-09 -3.3338343e-09 -378.06643 0 865120 -378.06643 -378.06643 -2.5181829e-09 -6.3864482e-09 -4.4385165e-10 -7.2424884e-10 -378.06643 0 Loop time of 7.72949 on 1 procs for 886 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 = -378.066190843 -378.066433494 -378.066433494 Force two-norm initial, final = 0.20832 5.98521e-12 Force max component initial, final = 0.172225 5.65233e-12 Final line search alpha, max atom move = 1 5.65233e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4417 | 6.4417 | 6.4417 | 0.0 | 83.34 Neigh | 0.30514 | 0.30514 | 0.30514 | 0.0 | 3.95 Comm | 0.24814 | 0.24814 | 0.24814 | 0.0 | 3.21 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.29 Other | | 0.712 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 865120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865120 -378.11491 -378.11491 -143.2583 195.24222 22.112018 -647.12913 -378.11491 0 865200 -378.11588 -378.11588 9.0512256 9.9894412 7.8596642 9.3045715 -378.11588 0 865300 -378.11591 -378.11591 0.4973372 0.17267792 3.4363738 -2.1170401 -378.11591 0 865400 -378.11591 -378.11591 0.023483845 1.0080911 -0.13818484 -0.79945471 -378.11591 0 865500 -378.11591 -378.11591 -0.087222285 -0.16734001 0.023751304 -0.11807815 -378.11591 0 865600 -378.11591 -378.11591 -0.042085977 -0.00092453497 -0.12484866 -0.00048473802 -378.11591 0 865633 -378.11591 -378.11591 0.0031262378 0.0088392188 0.019351965 -0.01881247 -378.11591 0 Loop time of 4.84031 on 1 procs for 513 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 = -378.114905194 -378.115913347 -378.115913347 Force two-norm initial, final = 0.615245 3.16061e-05 Force max component initial, final = 0.572763 1.71257e-05 Final line search alpha, max atom move = 1 1.71257e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8567 | 3.8567 | 3.8567 | 0.0 | 79.68 Neigh | 0.43407 | 0.43407 | 0.43407 | 0.0 | 8.97 Comm | 0.1568 | 0.1568 | 0.1568 | 0.0 | 3.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.3913 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 865633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865633 -378.18864 -378.18864 -239.44065 133.85867 28.106421 -880.28705 -378.18864 0 865700 -378.19057 -378.19057 15.59269 17.880897 15.045358 13.851816 -378.19057 0 865800 -378.19061 -378.19061 -5.9902402 -10.381979 -8.3761818 0.78743998 -378.19061 0 865900 -378.19061 -378.19061 0.76770944 1.0560605 0.35313265 0.89393513 -378.19061 0 866000 -378.19061 -378.19061 -0.025573608 0.12490366 0.022801794 -0.22442628 -378.19061 0 866100 -378.19061 -378.19061 0.0012331768 0.0025391811 0.0035237132 -0.0023633641 -378.19061 0 866200 -378.19061 -378.19061 -4.572892e-07 -1.9061147e-05 7.7476727e-06 9.9416066e-06 -378.19061 0 866300 -378.19061 -378.19061 -3.0990997e-07 -3.0384442e-07 -2.2335537e-07 -4.0253012e-07 -378.19061 0 866341 -378.19061 -378.19061 -7.0998066e-09 -1.0470635e-08 -6.2792547e-09 -4.5495303e-09 -378.19061 0 Loop time of 6.35885 on 1 procs for 708 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 = -378.188639125 -378.190612493 -378.190612493 Force two-norm initial, final = 0.8158 2.02096e-11 Force max component initial, final = 0.778999 9.26328e-12 Final line search alpha, max atom move = 1 9.26328e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9773 | 4.9773 | 4.9773 | 0.0 | 78.27 Neigh | 0.33474 | 0.33474 | 0.33474 | 0.0 | 5.26 Comm | 0.37295 | 0.37295 | 0.37295 | 0.0 | 5.86 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.03 Other | | 0.6718 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 866341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866341 -378.2872 -378.2872 -287.57576 200.92511 46.927864 -1110.5803 -378.2872 0 866400 -378.29024 -378.29024 47.978088 26.184598 45.986558 71.763108 -378.29024 0 866500 -378.29036 -378.29036 11.186816 4.4334286 4.5841128 24.542905 -378.29036 0 866600 -378.29037 -378.29037 -2.4277955 -1.9420689 2.0795847 -7.4209023 -378.29037 0 866700 -378.29037 -378.29037 -0.50872395 -0.31122765 -0.68173184 -0.53321236 -378.29037 0 866800 -378.29037 -378.29037 0.00035763455 -0.023962968 -0.013835374 0.038871245 -378.29037 0 866900 -378.29037 -378.29037 0.00093024604 0.022524636 -0.017025143 -0.0027087548 -378.29037 0 867000 -378.29037 -378.29037 -0.0055079782 -0.0093942671 -0.002612846 -0.0045168215 -378.29037 0 867078 -378.29037 -378.29037 -0.00025616774 0.0046633456 -0.0060914801 0.00065963127 -378.29037 0 Loop time of 7.44176 on 1 procs for 737 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 = -378.287196703 -378.290368183 -378.290368183 Force two-norm initial, final = 1.03501 8.10101e-06 Force max component initial, final = 0.982564 5.38798e-06 Final line search alpha, max atom move = 1 5.38798e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4968 | 5.4968 | 5.4968 | 0.0 | 73.86 Neigh | 0.95098 | 0.95098 | 0.95098 | 0.0 | 12.78 Comm | 0.40326 | 0.40326 | 0.40326 | 0.0 | 5.42 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.24 Other | | 0.5725 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 262 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867078 -378.40895 -378.40895 -307.28966 220.82626 72.742214 -1215.4374 -378.40895 0 867100 -378.41267 -378.41267 -4.4483509 67.864148 -74.567819 -6.6413821 -378.41267 0 867200 -378.41318 -378.41318 -23.138409 -34.079726 -42.698258 7.3627562 -378.41318 0 867300 -378.41323 -378.41323 -7.6181312 -7.1461843 -7.7910436 -7.9171655 -378.41323 0 867400 -378.41323 -378.41323 0.56994321 -0.38050059 -2.5789398 4.66927 -378.41323 0 867500 -378.41323 -378.41323 -0.012030875 -0.1396138 -0.20039897 0.30392015 -378.41323 0 867600 -378.41323 -378.41323 -0.015010378 -0.20633986 -0.32779594 0.48910466 -378.41323 0 867671 -378.41323 -378.41323 3.1522608e-05 -0.0033070448 -0.00059900931 0.004000622 -378.41323 0 Loop time of 6.23252 on 1 procs for 593 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 = -378.40894652 -378.413228484 -378.413228484 Force two-norm initial, final = 1.14126 1.04379e-05 Force max component initial, final = 1.07503 3.53866e-06 Final line search alpha, max atom move = 1 3.53866e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.595 | 4.595 | 4.595 | 0.0 | 73.73 Neigh | 1.1167 | 1.1167 | 1.1167 | 0.0 | 17.92 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 2.62 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.02 Other | | 0.3559 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 254 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867671 -378.55159 -378.55159 -298.5484 365.66243 105.11493 -1366.4226 -378.55159 0 867700 -378.5564 -378.5564 16.034187 -26.347805 -14.791278 89.241643 -378.5564 0 867800 -378.55717 -378.55717 124.34602 120.47603 124.65432 127.9077 -378.55717 0 867900 -378.55725 -378.55725 -8.783665 2.0948731 2.1225523 -30.56842 -378.55725 0 868000 -378.55725 -378.55725 1.0428614 -0.93560862 -0.23673025 4.3009231 -378.55725 0 868100 -378.55725 -378.55725 0.33782022 0.38862884 0.44445482 0.18037699 -378.55725 0 868200 -378.55725 -378.55725 -0.051797243 -0.20293018 -0.53103113 0.57856958 -378.55725 0 868282 -378.55725 -378.55725 -0.00025841787 -0.0011471193 -0.0010249327 0.0013967985 -378.55725 0 Loop time of 6.65883 on 1 procs for 611 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 = -378.551594665 -378.557251072 -378.557251072 Force two-norm initial, final = 1.3067 3.57638e-06 Force max component initial, final = 1.2082 1.23521e-06 Final line search alpha, max atom move = 1 1.23521e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4821 | 4.4821 | 4.4821 | 0.0 | 67.31 Neigh | 1.401 | 1.401 | 1.401 | 0.0 | 21.04 Comm | 0.23675 | 0.23675 | 0.23675 | 0.0 | 3.56 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.02 Other | | 0.5374 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 310 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868282 -378.71094 -378.71094 -302.17091 399.20313 64.063082 -1369.7789 -378.71094 0 868300 -378.71649 -378.71649 -78.646308 -111.82186 113.37921 -237.49627 -378.71649 0 868400 -378.71764 -378.71764 -40.193029 -53.254274 -135.5559 68.231087 -378.71764 0 868500 -378.7177 -378.7177 0.55773804 0.97541497 -0.38684639 1.0846455 -378.7177 0 868600 -378.7177 -378.7177 0.24667053 -0.26557983 1.9631013 -0.95750991 -378.7177 0 868700 -378.7177 -378.7177 -0.39557632 -0.44832393 -0.40729981 -0.33110521 -378.7177 0 868800 -378.7177 -378.7177 0.031119315 -0.035090944 0.10759667 0.020852219 -378.7177 0 868900 -378.7177 -378.7177 0.00096763391 -0.00087188124 0.0024015396 0.0013732434 -378.7177 0 869000 -378.7177 -378.7177 -0.00011149973 -0.0015343621 0.0012578508 -5.7987882e-05 -378.7177 0 869069 -378.7177 -378.7177 -1.5941436e-06 -1.593031e-06 -1.5487435e-06 -1.6406563e-06 -378.7177 0 Loop time of 7.21324 on 1 procs for 787 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 = -378.710938737 -378.717704088 -378.717704088 Force two-norm initial, final = 1.32485 2.55087e-09 Force max component initial, final = 1.21076 1.45038e-09 Final line search alpha, max atom move = 1 1.45038e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9983 | 5.9983 | 5.9983 | 0.0 | 83.16 Neigh | 0.53885 | 0.53885 | 0.53885 | 0.0 | 7.47 Comm | 0.18978 | 0.18978 | 0.18978 | 0.0 | 2.63 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.02 Other | | 0.4842 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869069 -378.88179 -378.88179 -247.588 436.12086 186.38047 -1365.2653 -378.88179 0 869100 -378.88866 -378.88866 24.712567 10.545893 -0.68846378 64.280271 -378.88866 0 869200 -378.88924 -378.88924 -32.847291 -35.597279 14.599165 -77.543759 -378.88924 0 869300 -378.88933 -378.88933 2.9454884 5.488561 -5.0087482 8.3566524 -378.88933 0 869400 -378.88933 -378.88933 -1.0827246 -1.8676426 1.76635 -3.1468812 -378.88933 0 869500 -378.88933 -378.88933 0.015514172 0.028670096 0.032416238 -0.014543819 -378.88933 0 869600 -378.88933 -378.88933 0.00080854641 0.0005775531 -0.00073967198 0.0025877581 -378.88933 0 869700 -378.88933 -378.88933 -8.0058867e-05 -0.00012333977 -8.7583413e-05 -2.9253419e-05 -378.88933 0 869800 -378.88933 -378.88933 -5.0281445e-08 1.5157348e-06 -1.9504429e-06 2.8386377e-07 -378.88933 0 869900 -378.88933 -378.88933 4.9328092e-09 6.8636208e-09 8.8611186e-09 -9.2631174e-10 -378.88933 0 869924 -378.88933 -378.88933 -6.6108571e-09 -1.0393561e-08 1.3516485e-09 -1.0790659e-08 -378.88933 0 Loop time of 7.84048 on 1 procs for 855 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 = -378.881785291 -378.889331622 -378.889331622 Force two-norm initial, final = 1.34554 1.55902e-11 Force max component initial, final = 1.20633 9.53637e-12 Final line search alpha, max atom move = 1 9.53637e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1481 | 6.1481 | 6.1481 | 0.0 | 78.41 Neigh | 0.61875 | 0.61875 | 0.61875 | 0.0 | 7.89 Comm | 0.34542 | 0.34542 | 0.34542 | 0.0 | 4.41 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.02 Other | | 0.7259 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 128 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 : 869924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869924 -379.05759 -379.05759 -346.60327 342.88132 144.28182 -1526.973 -379.05759 0 870000 -379.06561 -379.06561 3.1827606 8.2372916 26.065081 -24.75409 -379.06561 0 870100 -379.06588 -379.06588 -10.476391 -10.284813 -6.9255814 -14.218779 -379.06588 0 870200 -379.06591 -379.06591 0.56215849 -8.0307279 0.58602545 9.1311779 -379.06591 0 870300 -379.06592 -379.06592 0.48169918 0.27799222 0.67414153 0.4929638 -379.06592 0 870400 -379.06592 -379.06592 0.045119604 -0.049190764 0.066496004 0.11805357 -379.06592 0 870500 -379.06592 -379.06592 -0.02646897 -0.015110846 -0.04449599 -0.019800073 -379.06592 0 870600 -379.06592 -379.06592 0.0026080808 0.012560875 0.014887803 -0.019624436 -379.06592 0 870671 -379.06592 -379.06592 -3.603645e-05 -2.2323356e-05 6.0435688e-05 -0.00014622168 -379.06592 0 Loop time of 7.47923 on 1 procs for 747 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 = -379.05759425 -379.065915813 -379.065915813 Force two-norm initial, final = 1.45751 2.35219e-06 Force max component initial, final = 1.34879 6.16741e-07 Final line search alpha, max atom move = 1 6.16741e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6678 | 5.6678 | 5.6678 | 0.0 | 75.78 Neigh | 0.9961 | 0.9961 | 0.9961 | 0.0 | 13.32 Comm | 0.20302 | 0.20302 | 0.20302 | 0.0 | 2.71 Output | 0.016529 | 0.016529 | 0.016529 | 0.0 | 0.22 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.02 Other | | 0.5941 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 243 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870671 -379.23191 -379.23191 -267.03516 309.4 288.37258 -1398.8781 -379.23191 0 870700 -379.23839 -379.23839 89.252994 34.555997 23.868982 209.334 -379.23839 0 870800 -379.23948 -379.23948 -18.343207 13.49096 -50.646967 -17.873613 -379.23948 0 870900 -379.23961 -379.23961 -26.817095 -55.518394 -33.860917 8.9280258 -379.23961 0 871000 -379.23963 -379.23963 -1.575305 -2.5187103 -1.7939579 -0.41324669 -379.23963 0 871100 -379.23963 -379.23963 0.32331669 0.10160654 0.18126736 0.68707616 -379.23963 0 871200 -379.23963 -379.23963 0.021272464 0.12937075 -0.13243894 0.066885589 -379.23963 0 871300 -379.23963 -379.23963 -0.05809382 0.0031385869 -0.094588944 -0.082831102 -379.23963 0 871400 -379.23963 -379.23963 -0.0065696781 -0.0048337289 -0.0048962031 -0.0099791022 -379.23963 0 871500 -379.23963 -379.23963 -0.0024791545 -0.0035846151 -0.0023365165 -0.0015163318 -379.23963 0 871588 -379.23963 -379.23963 -4.9496236e-06 -1.6275672e-05 1.5834573e-05 -1.4407772e-05 -379.23963 0 Loop time of 8.92113 on 1 procs for 917 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 = -379.231910466 -379.239627769 -379.239627769 Force two-norm initial, final = 1.35888 2.43337e-08 Force max component initial, final = 1.23517 1.43627e-08 Final line search alpha, max atom move = 1 1.43627e-08 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9567 | 6.9567 | 6.9567 | 0.0 | 77.98 Neigh | 0.94614 | 0.94614 | 0.94614 | 0.0 | 10.61 Comm | 0.30958 | 0.30958 | 0.30958 | 0.0 | 3.47 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 0.02 Other | | 0.7062 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 234 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871588 -379.39462 -379.39462 -146.46531 213.32897 367.91731 -1020.6422 -379.39462 0 871600 -379.39901 -379.39901 267.40166 86.892019 -228.68288 943.99585 -379.39901 0 871700 -379.40038 -379.40038 31.989923 122.54201 -117.92345 91.351209 -379.40038 0 871800 -379.40057 -379.40057 75.633555 68.866316 68.133025 89.901323 -379.40057 0 871900 -379.4006 -379.4006 0.18334205 2.8895405 0.11957723 -2.4590915 -379.4006 0 872000 -379.4006 -379.4006 -0.037770922 0.31468377 -0.34254249 -0.085454042 -379.4006 0 872100 -379.4006 -379.4006 -0.72029506 -0.43458861 -0.77955659 -0.94673997 -379.4006 0 872200 -379.4006 -379.4006 0.035782621 -0.0032527837 0.19801457 -0.08741392 -379.4006 0 872300 -379.4006 -379.4006 -0.007214512 -0.0060833818 -0.0078273699 -0.0077327843 -379.4006 0 872400 -379.4006 -379.4006 2.9058898e-06 -5.1401041e-06 2.8798829e-06 1.097789e-05 -379.4006 0 872439 -379.4006 -379.4006 2.1327675e-06 1.548239e-06 1.1849005e-06 3.6651631e-06 -379.4006 0 Loop time of 8.76164 on 1 procs for 851 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 = -379.394616054 -379.400602773 -379.400602773 Force two-norm initial, final = 1.05162 5.98481e-09 Force max component initial, final = 0.90087 3.23587e-09 Final line search alpha, max atom move = 1 3.23587e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4919 | 6.4919 | 6.4919 | 0.0 | 74.09 Neigh | 1.3368 | 1.3368 | 1.3368 | 0.0 | 15.26 Comm | 0.4663 | 0.4663 | 0.4663 | 0.0 | 5.32 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.02 Other | | 0.4643 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 312 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872439 -379.53494 -379.53494 -103.93115 70.232514 439.58857 -821.61452 -379.53494 0 872500 -379.53906 -379.53906 -50.851002 -38.109255 -130.98809 16.544343 -379.53906 0 872600 -379.53926 -379.53926 14.464634 38.548746 -23.301944 28.1471 -379.53926 0 872700 -379.53929 -379.53929 -4.8824432 -8.1193318 -0.41732666 -6.1106712 -379.53929 0 872800 -379.53929 -379.53929 0.36659539 2.5311705 1.4344832 -2.8658675 -379.53929 0 872900 -379.53929 -379.53929 1.5956701 2.1293192 1.3977711 1.2599202 -379.53929 0 873000 -379.53929 -379.53929 -0.16929848 0.16613759 -0.79796754 0.12393452 -379.53929 0 873097 -379.53929 -379.53929 0.01770213 -0.0012630395 0.025966921 0.028402508 -379.53929 0 Loop time of 6.67017 on 1 procs for 658 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 = -379.534942242 -379.539293295 -379.539293295 Force two-norm initial, final = 0.891652 3.49556e-05 Force max component initial, final = 0.725014 2.50687e-05 Final line search alpha, max atom move = 1 2.50687e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1514 | 5.1514 | 5.1514 | 0.0 | 77.23 Neigh | 0.99081 | 0.99081 | 0.99081 | 0.0 | 14.85 Comm | 0.11575 | 0.11575 | 0.11575 | 0.0 | 1.74 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.02 Other | | 0.4105 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 226 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873097 -379.64467 -379.64467 -118.61259 -109.44527 501.67095 -748.06344 -379.64467 0 873100 -379.64512 -379.64512 9.9419043 314.19834 154.69211 -439.06474 -379.64512 0 873200 -379.6475 -379.6475 9.1342331 10.416432 11.461578 5.5246896 -379.6475 0 873300 -379.64754 -379.64754 0.5085822 13.781145 -3.4264595 -8.8289393 -379.64754 0 873400 -379.64754 -379.64754 -0.10362088 0.19122964 -0.39691538 -0.10517691 -379.64754 0 873500 -379.64754 -379.64754 0.0081307852 -0.011152477 0.064625177 -0.029080344 -379.64754 0 873551 -379.64754 -379.64754 0.0029461573 0.0085041808 -0.0040303271 0.0043646182 -379.64754 0 Loop time of 4.87872 on 1 procs for 454 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 = -379.644665364 -379.647543943 -379.647543943 Force two-norm initial, final = 0.845395 1.07835e-05 Force max component initial, final = 0.660009 7.50272e-06 Final line search alpha, max atom move = 1 7.50272e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2465 | 3.2465 | 3.2465 | 0.0 | 66.54 Neigh | 1.0405 | 1.0405 | 1.0405 | 0.0 | 21.33 Comm | 0.20214 | 0.20214 | 0.20214 | 0.0 | 4.14 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.02 Other | | 0.3884 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 214 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873551 -379.71846 -379.71846 -76.94687 -211.67973 559.05353 -578.21442 -379.71846 0 873600 -379.71986 -379.71986 79.21117 73.710413 71.051387 92.87171 -379.71986 0 873700 -379.71997 -379.71997 -1.4813808 -8.2962054 -7.7076574 11.55972 -379.71997 0 873800 -379.71998 -379.71998 -1.5700113 -5.0673196 8.4120309 -8.0547453 -379.71998 0 873900 -379.71998 -379.71998 -0.10286557 -0.16496152 -0.086174408 -0.057460771 -379.71998 0 873940 -379.71998 -379.71998 -0.0034252425 -0.079328048 -0.0095642317 0.078616553 -379.71998 0 Loop time of 3.9975 on 1 procs for 389 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 = -379.718458765 -379.719979883 -379.719979883 Force two-norm initial, final = 0.757539 0.000108275 Force max component initial, final = 0.510102 6.99871e-05 Final line search alpha, max atom move = 1 6.99871e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7491 | 2.7491 | 2.7491 | 0.0 | 68.77 Neigh | 0.63449 | 0.63449 | 0.63449 | 0.0 | 15.87 Comm | 0.25846 | 0.25846 | 0.25846 | 0.0 | 6.47 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.3544 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873940 -379.75704 -379.75704 102.42629 -193.1415 576.03973 -75.619381 -379.75704 0 874000 -379.75736 -379.75736 -3.474066 -1.8505602 -5.6743735 -2.8972643 -379.75736 0 874100 -379.75736 -379.75736 -0.78057325 -0.18273545 2.1063325 -4.2653168 -379.75736 0 874200 -379.75736 -379.75736 0.20826114 0.16265843 0.23548626 0.22663875 -379.75736 0 874300 -379.75736 -379.75736 -3.1937477e-06 0.00050744823 0.00076027861 -0.0012773081 -379.75736 0 874400 -379.75736 -379.75736 -1.3247766e-05 -2.2518609e-05 -4.2337893e-06 -1.29909e-05 -379.75736 0 874468 -379.75736 -379.75736 -3.4113439e-09 -1.4934454e-07 1.0154151e-07 3.7569002e-08 -379.75736 0 Loop time of 4.58402 on 1 procs for 528 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 = -379.757040663 -379.757357755 -379.757357755 Force two-norm initial, final = 0.547591 1.67624e-10 Force max component initial, final = 0.508152 1.31774e-10 Final line search alpha, max atom move = 1 1.31774e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7838 | 3.7838 | 3.7838 | 0.0 | 82.54 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 2.42 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 2.70 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.02 Other | | 0.5645 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 874468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874468 -379.76407 -379.76407 -35.842166 -461.23955 418.39202 -64.678968 -379.76407 0 874500 -379.7642 -379.7642 56.132304 46.232473 47.498351 74.666088 -379.7642 0 874600 -379.76421 -379.76421 0.89375069 -3.5522317 1.2532666 4.9802171 -379.76421 0 874700 -379.76421 -379.76421 -0.15216556 -0.13721384 -0.40151118 0.082228343 -379.76421 0 874800 -379.76421 -379.76421 0.040006165 -0.17726204 0.46007169 -0.16279116 -379.76421 0 874900 -379.76421 -379.76421 0.037621363 0.045035041 0.076924825 -0.0090957771 -379.76421 0 875000 -379.76421 -379.76421 -0.040473144 0.083300753 -0.061848461 -0.14287172 -379.76421 0 875100 -379.76421 -379.76421 -0.016105149 -0.0011517801 -0.040481907 -0.0066817581 -379.76421 0 875200 -379.76421 -379.76421 -0.00071013359 0.0029520994 0.0031453568 -0.008227857 -379.76421 0 875300 -379.76421 -379.76421 5.5953221e-05 5.4421765e-05 5.486871e-05 5.8569189e-05 -379.76421 0 875370 -379.76421 -379.76421 6.600111e-06 -3.7745489e-06 1.8307784e-05 5.2670983e-06 -379.76421 0 Loop time of 7.91458 on 1 procs for 902 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 = -379.764065857 -379.764213128 -379.764213128 Force two-norm initial, final = 0.552928 1.71797e-08 Force max component initial, final = 0.406912 1.61469e-08 Final line search alpha, max atom move = 1 1.61469e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6601 | 6.6601 | 6.6601 | 0.0 | 84.15 Neigh | 0.30953 | 0.30953 | 0.30953 | 0.0 | 3.91 Comm | 0.27987 | 0.27987 | 0.27987 | 0.0 | 3.54 Output | 0.016652 | 0.016652 | 0.016652 | 0.0 | 0.21 Modify | 0.018191 | 0.018191 | 0.018191 | 0.0 | 0.23 Other | | 0.6302 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875370 -379.74477 -379.74477 -155.96192 -778.32425 442.94577 -132.50729 -379.74477 0 875400 -379.74502 -379.74502 0.84591163 13.465923 6.0628975 -16.991086 -379.74502 0 875500 -379.74503 -379.74503 -0.071544343 -0.46487182 0.84431539 -0.5940766 -379.74503 0 875600 -379.74503 -379.74503 0.52538477 0.58886016 0.42106195 0.56623222 -379.74503 0 875700 -379.74503 -379.74503 0.14597644 0.1298769 0.19628402 0.11176838 -379.74503 0 875795 -379.74503 -379.74503 -4.1089061e-05 -0.00020672901 -0.00028798009 0.00037144191 -379.74503 0 Loop time of 3.66975 on 1 procs for 425 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 = -379.744774452 -379.745029222 -379.745029222 Force two-norm initial, final = 0.799875 4.57226e-07 Force max component initial, final = 0.68663 3.27654e-07 Final line search alpha, max atom move = 1 3.27654e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0819 | 3.0819 | 3.0819 | 0.0 | 83.98 Neigh | 0.01398 | 0.01398 | 0.01398 | 0.0 | 0.38 Comm | 0.20707 | 0.20707 | 0.20707 | 0.0 | 5.64 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.02 Other | | 0.3657 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 875795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875795 -379.70717 -379.70717 -52.359991 -819.64313 462.53978 200.02338 -379.70717 0 875800 -379.70753 -379.70753 -156.97577 -146.64867 2.3799567 -326.65858 -379.70753 0 875900 -379.70768 -379.70768 0.67598478 1.0058456 0.030509365 0.99159936 -379.70768 0 876000 -379.70768 -379.70768 0.013165619 0.24264128 -0.20060611 -0.0025383074 -379.70768 0 876100 -379.70768 -379.70768 -0.033168742 -0.026697741 -0.025447166 -0.047361319 -379.70768 0 876140 -379.70768 -379.70768 -0.001389809 -0.0024319592 -0.0013097964 -0.00042767146 -379.70768 0 Loop time of 3.17879 on 1 procs for 345 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 = -379.707174995 -379.70768391 -379.70768391 Force two-norm initial, final = 0.85389 3.35628e-06 Force max component initial, final = 0.722997 2.14606e-06 Final line search alpha, max atom move = 1 2.14606e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4688 | 2.4688 | 2.4688 | 0.0 | 77.66 Neigh | 0.19666 | 0.19666 | 0.19666 | 0.0 | 6.19 Comm | 0.20896 | 0.20896 | 0.20896 | 0.0 | 6.57 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.017071 | 0.017071 | 0.017071 | 0.0 | 0.54 Other | | 0.2872 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876140 -379.65955 -379.65955 -104.85183 -743.90994 441.2053 -11.850848 -379.65955 0 876200 -379.66006 -379.66006 0.96016355 1.0401627 2.1839796 -0.34365174 -379.66006 0 876300 -379.66006 -379.66006 -0.39848519 -0.42948922 -0.22709505 -0.53887129 -379.66006 0 876400 -379.66006 -379.66006 0.062966162 0.050369403 0.039265146 0.099263937 -379.66006 0 876500 -379.66006 -379.66006 0.028084562 0.025122894 0.03023855 0.02889224 -379.66006 0 876561 -379.66006 -379.66006 -3.0328181e-05 -0.00043987053 0.00034533998 3.5460033e-06 -379.66006 0 Loop time of 3.63132 on 1 procs for 421 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 = -379.659551059 -379.660055858 -379.660055858 Force two-norm initial, final = 0.771352 1.06445e-06 Force max component initial, final = 0.65618 3.88109e-07 Final line search alpha, max atom move = 1 3.88109e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8239 | 2.8239 | 2.8239 | 0.0 | 77.76 Neigh | 0.046684 | 0.046684 | 0.046684 | 0.0 | 1.29 Comm | 0.22142 | 0.22142 | 0.22142 | 0.0 | 6.10 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.03 Other | | 0.5382 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 876561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876561 -379.60921 -379.60921 19.348778 -618.24811 425.94692 250.34753 -379.60921 0 876600 -379.60997 -379.60997 -25.682322 -61.507177 -49.454163 33.914375 -379.60997 0 876700 -379.61003 -379.61003 14.064229 -0.50180588 21.396242 21.298252 -379.61003 0 876800 -379.61003 -379.61003 0.1722345 0.16579909 0.14834715 0.20255726 -379.61003 0 876900 -379.61003 -379.61003 0.047790327 -0.057710338 0.10041072 0.1006706 -379.61003 0 877000 -379.61003 -379.61003 0.0005731223 0.075827853 0.019267497 -0.093375983 -379.61003 0 877048 -379.61003 -379.61003 -0.0012254787 -0.0016081487 0.00048172644 -0.0025500138 -379.61003 0 Loop time of 4.60982 on 1 procs for 487 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 = -379.609212186 -379.610027537 -379.610027537 Force two-norm initial, final = 0.709802 2.93686e-06 Force max component initial, final = 0.545296 2.24891e-06 Final line search alpha, max atom move = 1 2.24891e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 76.16 Neigh | 0.36442 | 0.36442 | 0.36442 | 0.0 | 7.91 Comm | 0.16305 | 0.16305 | 0.16305 | 0.0 | 3.54 Output | 0.016473 | 0.016473 | 0.016473 | 0.0 | 0.36 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.02 Other | | 0.5539 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 877048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877048 -379.56358 -379.56358 36.192184 -447.3371 339.0978 216.81585 -379.56358 0 877100 -379.5641 -379.5641 -2.5391799 -0.021336231 -3.6492353 -3.946968 -379.5641 0 877200 -379.56411 -379.56411 0.49545363 0.033178784 0.34698848 1.1061936 -379.56411 0 877300 -379.56411 -379.56411 0.84727667 0.78831539 0.9189497 0.83456491 -379.56411 0 877400 -379.56411 -379.56411 -0.0018103144 0.011526025 -0.020024812 0.0030678437 -379.56411 0 877500 -379.56411 -379.56411 2.6889304e-07 0.0006002675 -0.00051907046 -8.0390358e-05 -379.56411 0 877600 -379.56411 -379.56411 -9.5823083e-08 7.9177288e-08 -2.8982993e-07 -7.6816604e-08 -379.56411 0 877700 -379.56411 -379.56411 -5.9710771e-09 -3.2158858e-08 4.3963105e-08 -2.9717478e-08 -379.56411 0 877754 -379.56411 -379.56411 1.1059638e-09 1.8201637e-09 5.0589395e-10 9.9183372e-10 -379.56411 0 Loop time of 6.25141 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563580949 -379.564112379 -379.564112379 Force two-norm initial, final = 0.543865 2.79035e-12 Force max component initial, final = 0.39458 1.6059e-12 Final line search alpha, max atom move = 1 1.6059e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5005 | 5.5005 | 5.5005 | 0.0 | 87.99 Neigh | 0.25349 | 0.25349 | 0.25349 | 0.0 | 4.05 Comm | 0.1388 | 0.1388 | 0.1388 | 0.0 | 2.22 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.29 Other | | 0.3405 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 877754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877754 -379.52788 -379.52788 88.844772 -307.26409 253.22825 320.57016 -379.52788 0 877800 -379.52827 -379.52827 15.283508 3.0067031 12.505119 30.338701 -379.52827 0 877900 -379.52829 -379.52829 -0.016586494 -0.043609186 1.9827528 -1.9889031 -379.52829 0 878000 -379.5283 -379.5283 -0.83518898 -0.62964937 -1.0108565 -0.86506102 -379.5283 0 878100 -379.5283 -379.5283 0.052856642 0.43708433 0.074071892 -0.35258629 -379.5283 0 878200 -379.5283 -379.5283 0.0024299047 2.7314378e-05 0.0046496587 0.002612741 -379.5283 0 878300 -379.5283 -379.5283 1.4782007e-06 -1.1406073e-05 -9.1178459e-08 1.5931853e-05 -379.5283 0 878348 -379.5283 -379.5283 3.294291e-08 1.8878028e-08 3.9573143e-08 4.0377557e-08 -379.5283 0 Loop time of 5.37422 on 1 procs for 594 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 = -379.527882427 -379.528295421 -379.528295421 Force two-norm initial, final = 0.461598 6.27471e-11 Force max component initial, final = 0.282772 3.56151e-11 Final line search alpha, max atom move = 1 3.56151e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5992 | 4.5992 | 4.5992 | 0.0 | 85.58 Neigh | 0.26548 | 0.26548 | 0.26548 | 0.0 | 4.94 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 1.88 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.034801 | 0.034801 | 0.034801 | 0.0 | 0.65 Other | | 0.3732 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 878348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878348 -379.50523 -379.50523 -5.5385287 -308.92772 151.80487 140.50726 -379.50523 0 878400 -379.50537 -379.50537 11.367946 27.184568 5.0905818 1.8286868 -379.50537 0 878500 -379.50537 -379.50537 -2.0834452 -0.33270816 -3.619994 -2.2976335 -379.50537 0 878600 -379.50538 -379.50538 -2.7187184 -2.6686248 -2.2757008 -3.2118296 -379.50538 0 878700 -379.50538 -379.50538 -0.23696641 -0.531025 0.53885319 -0.71872742 -379.50538 0 878800 -379.50538 -379.50538 0.0040935116 0.005210243 0.0027195858 0.004350706 -379.50538 0 878900 -379.50538 -379.50538 0.0012183065 0.0032248869 0.0026261836 -0.0021961509 -379.50538 0 878973 -379.50538 -379.50538 -2.385208e-05 -1.7331039e-05 -1.7999534e-05 -3.6225669e-05 -379.50538 0 Loop time of 5.47652 on 1 procs for 625 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 = -379.505228966 -379.505376078 -379.505376078 Force two-norm initial, final = 0.333203 5.61862e-08 Force max component initial, final = 0.272521 3.19547e-08 Final line search alpha, max atom move = 1 3.19547e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4341 | 4.4341 | 4.4341 | 0.0 | 80.97 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 2.65 Comm | 0.17184 | 0.17184 | 0.17184 | 0.0 | 3.14 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 0.04 Other | | 0.723 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878973 -379.49844 -379.49844 -35.470337 -155.10785 48.201139 0.49569496 -379.49844 0 879000 -379.49845 -379.49845 -1.0371154 -2.2696115 -0.15305269 -0.68868185 -379.49845 0 879100 -379.49845 -379.49845 -0.37916841 -0.7757624 -0.76936381 0.40762098 -379.49845 0 879200 -379.49845 -379.49845 -0.093207464 -0.33785181 -0.015889513 0.074118935 -379.49845 0 879300 -379.49845 -379.49845 -0.0061971693 -0.019708542 -1.8548595e-05 0.0011355829 -379.49845 0 879376 -379.49845 -379.49845 -0.0044397339 -0.010450151 -0.0024079847 -0.00046106589 -379.49845 0 Loop time of 3.44135 on 1 procs for 403 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 = -379.49843733 -379.498450523 -379.498450523 Force two-norm initial, final = 0.144471 1.46794e-05 Force max component initial, final = 0.136828 9.219e-06 Final line search alpha, max atom move = 1 9.219e-06 Iterations, force evaluations = 403 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1044 | 3.1044 | 3.1044 | 0.0 | 90.21 Neigh | 0.019634 | 0.019634 | 0.019634 | 0.0 | 0.57 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 3.49 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.1963 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879376 -379.50846 -379.50846 -19.774676 86.173306 -55.749626 -89.747708 -379.50846 0 879400 -379.50848 -379.50848 -8.1856918 -1.5766647 10.356245 -33.336656 -379.50848 0 879500 -379.50849 -379.50849 -0.22142067 -0.75075625 -0.11206341 0.19855767 -379.50849 0 879600 -379.50849 -379.50849 0.17542442 0.38188632 0.26870267 -0.12431574 -379.50849 0 879700 -379.50849 -379.50849 0.22780006 0.34496864 0.10344278 0.23498876 -379.50849 0 879756 -379.50849 -379.50849 0.00044528219 -0.00066537508 0.003369421 -0.0013681994 -379.50849 0 Loop time of 3.30352 on 1 procs for 380 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 = -379.508457066 -379.508487383 -379.508487383 Force two-norm initial, final = 0.122966 2.06117e-05 Force max component initial, final = 0.0791688 4.49758e-06 Final line search alpha, max atom move = 1 4.49758e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4214 | 2.4214 | 2.4214 | 0.0 | 73.30 Neigh | 0.07069 | 0.07069 | 0.07069 | 0.0 | 2.14 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 4.11 Output | 0.016416 | 0.016416 | 0.016416 | 0.0 | 0.50 Modify | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.52 Other | | 0.6422 | | | 19.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879756 -379.53331 -379.53331 -46.056803 242.72473 -158.02612 -222.86902 -379.53331 0 879800 -379.53348 -379.53348 -12.384693 -4.7759487 -27.244028 -5.1341039 -379.53348 0 879900 -379.53349 -379.53349 -0.416938 -0.064094693 -0.64508103 -0.54163828 -379.53349 0 880000 -379.53349 -379.53349 0.023523754 -0.12474651 0.3565661 -0.16124833 -379.53349 0 880100 -379.53349 -379.53349 -0.005535952 -0.050182394 0.003994287 0.029580252 -379.53349 0 880200 -379.53349 -379.53349 -1.9462142e-05 -1.9878805e-05 -1.951682e-05 -1.8990801e-05 -379.53349 0 880220 -379.53349 -379.53349 -2.6868269e-07 1.2864601e-06 -7.9494965e-07 -1.2975585e-06 -379.53349 0 Loop time of 4.08542 on 1 procs for 464 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 = -379.533306442 -379.533490513 -379.533490513 Force two-norm initial, final = 0.328574 5.19446e-09 Force max component initial, final = 0.21411 1.14464e-09 Final line search alpha, max atom move = 1 1.14464e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5492 | 3.5492 | 3.5492 | 0.0 | 86.87 Neigh | 0.090542 | 0.090542 | 0.090542 | 0.0 | 2.22 Comm | 0.14148 | 0.14148 | 0.14148 | 0.0 | 3.46 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.017331 | 0.017331 | 0.017331 | 0.0 | 0.42 Other | | 0.2867 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 880220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880220 -379.57088 -379.57088 -91.944719 322.87817 -256.55901 -342.15332 -379.57088 0 880300 -379.57138 -379.57138 -15.734666 -2.6070678 -6.7023409 -37.894589 -379.57138 0 880400 -379.57139 -379.57139 0.86205284 -0.34589097 -3.1522567 6.0843062 -379.57139 0 880500 -379.57139 -379.57139 -0.27961411 -0.22082617 -1.512015 0.89399884 -379.57139 0 880600 -379.57139 -379.57139 0.017077778 -0.042790243 0.033986238 0.060037337 -379.57139 0 880700 -379.57139 -379.57139 0.0028525292 0.0033328728 0.008218728 -0.0029940132 -379.57139 0 880800 -379.57139 -379.57139 -0.00020689892 0.00013103131 -0.00025215715 -0.00049957091 -379.57139 0 880865 -379.57139 -379.57139 1.7481079e-05 5.3220211e-05 -5.5248822e-05 5.4471846e-05 -379.57139 0 Loop time of 5.76526 on 1 procs for 645 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 = -379.570879988 -379.571390944 -379.571390944 Force two-norm initial, final = 0.482965 1.17632e-07 Force max component initial, final = 0.301806 4.87357e-08 Final line search alpha, max atom move = 1 4.87357e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6667 | 4.6667 | 4.6667 | 0.0 | 80.95 Neigh | 0.35196 | 0.35196 | 0.35196 | 0.0 | 6.10 Comm | 0.13688 | 0.13688 | 0.13688 | 0.0 | 2.37 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.02 Other | | 0.6081 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880865 -379.61865 -379.61865 -110.0838 442.68708 -350.53977 -422.3987 -379.61865 0 880900 -379.61937 -379.61937 10.523612 43.81309 3.8069725 -16.049226 -379.61937 0 881000 -379.61945 -379.61945 2.0431962 1.9982183 1.8818911 2.249479 -379.61945 0 881100 -379.61945 -379.61945 0.94901389 0.75521076 1.3064971 0.78533383 -379.61945 0 881200 -379.61945 -379.61945 0.78326242 1.1485162 -0.08811991 1.289391 -379.61945 0 881300 -379.61945 -379.61945 0.0052017281 0.0088412082 0.0018633294 0.0049006466 -379.61945 0 881400 -379.61945 -379.61945 0.00011712151 5.8305256e-05 0.00019114159 0.00010191768 -379.61945 0 881500 -379.61945 -379.61945 4.524193e-06 5.4471754e-06 2.6116325e-06 5.5137711e-06 -379.61945 0 881600 -379.61945 -379.61945 -6.0604221e-07 -5.3964467e-07 -6.6813475e-07 -6.1034722e-07 -379.61945 0 881700 -379.61945 -379.61945 6.5380117e-09 9.0466887e-10 1.8229358e-08 4.8000833e-10 -379.61945 0 881729 -379.61945 -379.61945 -3.6461005e-09 -6.8898168e-09 -7.8123448e-10 -3.2672504e-09 -379.61945 0 Loop time of 7.59142 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 = -379.618649496 -379.619453872 -379.619453872 Force two-norm initial, final = 0.634086 1.27014e-11 Force max component initial, final = 0.390443 6.0745e-12 Final line search alpha, max atom move = 1 6.0745e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3129 | 6.3129 | 6.3129 | 0.0 | 83.16 Neigh | 0.35112 | 0.35112 | 0.35112 | 0.0 | 4.63 Comm | 0.26671 | 0.26671 | 0.26671 | 0.0 | 3.51 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.02 Other | | 0.6585 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 881729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881729 -379.67025 -379.67025 -91.379268 608.80939 -435.83064 -447.11656 -379.67025 0 881800 -379.67107 -379.67107 5.8221546 6.8052588 5.0480306 5.6131745 -379.67107 0 881900 -379.6711 -379.6711 1.4597897 1.3086025 -0.62956527 3.7003318 -379.6711 0 882000 -379.6711 -379.6711 -0.059110718 -0.097635738 0.12613953 -0.20583595 -379.6711 0 882100 -379.6711 -379.6711 0.0018153771 0.0011425989 0.0024126455 0.001890887 -379.6711 0 882200 -379.6711 -379.6711 3.0332948e-06 7.8835071e-06 4.5025187e-07 7.6612562e-07 -379.6711 0 882300 -379.6711 -379.6711 -4.4120369e-08 -5.7841238e-08 -6.4473448e-08 -1.0046422e-08 -379.6711 0 882351 -379.6711 -379.6711 4.0992833e-09 2.5825846e-08 -1.0781187e-08 -2.7468086e-09 -379.6711 0 Loop time of 5.522 on 1 procs for 622 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 = -379.67025141 -379.671097469 -379.671097469 Force two-norm initial, final = 0.780329 2.50787e-11 Force max component initial, final = 0.536895 2.27663e-11 Final line search alpha, max atom move = 1 2.27663e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4878 | 4.4878 | 4.4878 | 0.0 | 81.27 Neigh | 0.27742 | 0.27742 | 0.27742 | 0.0 | 5.02 Comm | 0.15218 | 0.15218 | 0.15218 | 0.0 | 2.76 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.02 Other | | 0.603 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 882351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882351 -379.7184 -379.7184 -131.02552 609.70681 -527.65106 -475.13231 -379.7184 0 882400 -379.71926 -379.71926 43.740051 84.476993 3.3898329 43.353326 -379.71926 0 882500 -379.7193 -379.7193 -0.45128173 -4.9995927 6.3182898 -2.6725423 -379.7193 0 882600 -379.7193 -379.7193 0.6683105 0.70476125 1.0638602 0.23631007 -379.7193 0 882700 -379.7193 -379.7193 0.0044358681 -0.0082962501 0.019289219 0.002314636 -379.7193 0 882800 -379.7193 -379.7193 -1.7759221e-06 2.3225225e-06 2.4558229e-06 -1.0106112e-05 -379.7193 0 882889 -379.7193 -379.7193 2.4469131e-06 2.023642e-06 1.9316068e-06 3.3854906e-06 -379.7193 0 Loop time of 4.93682 on 1 procs for 538 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 = -379.718403709 -379.719302031 -379.719302031 Force two-norm initial, final = 0.835358 3.88755e-09 Force max component initial, final = 0.537647 2.9856e-09 Final line search alpha, max atom move = 1 2.9856e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0487 | 4.0487 | 4.0487 | 0.0 | 82.01 Neigh | 0.36046 | 0.36046 | 0.36046 | 0.0 | 7.30 Comm | 0.18033 | 0.18033 | 0.18033 | 0.0 | 3.65 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.02 Other | | 0.3459 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 882889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882889 -379.7566 -379.7566 -113.40342 647.2 -562.39582 -425.01443 -379.7566 0 882900 -379.75716 -379.75716 29.758304 8.017286 -4.7392359 85.996861 -379.75716 0 883000 -379.75729 -379.75729 7.2233254 11.334571 14.186797 -3.8513912 -379.75729 0 883100 -379.75731 -379.75731 -5.2942217 -7.6439453 -9.2477238 1.0090039 -379.75731 0 883200 -379.75731 -379.75731 0.018687598 0.12653964 0.075848218 -0.14632507 -379.75731 0 883300 -379.75731 -379.75731 -0.00021176858 0.00076053096 -0.0033740768 0.0019782401 -379.75731 0 883355 -379.75731 -379.75731 2.5557565e-05 0.00037714126 -0.0002890152 -1.1453365e-05 -379.75731 0 Loop time of 4.86428 on 1 procs for 466 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 = -379.756598391 -379.757306939 -379.757306939 Force two-norm initial, final = 0.85003 1.24471e-06 Force max component initial, final = 0.570652 3.32382e-07 Final line search alpha, max atom move = 1 3.32382e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3255 | 3.3255 | 3.3255 | 0.0 | 68.36 Neigh | 0.82141 | 0.82141 | 0.82141 | 0.0 | 16.89 Comm | 0.29854 | 0.29854 | 0.29854 | 0.0 | 6.14 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.02 Other | | 0.4176 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 190 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883355 -379.77568 -379.77568 -56.164663 652.69806 -611.25544 -209.93661 -379.77568 0 883400 -379.77603 -379.77603 -25.543641 -28.244194 -24.833151 -23.553577 -379.77603 0 883500 -379.77604 -379.77604 2.0194262 -0.95137635 8.6416366 -1.6319817 -379.77604 0 883600 -379.77604 -379.77604 0.1537304 1.4143521 0.54540007 -1.4985609 -379.77604 0 883700 -379.77604 -379.77604 0.013820416 -0.29164703 0.046051622 0.28705666 -379.77604 0 883800 -379.77604 -379.77604 0.029729279 0.048073089 0.02282793 0.018286818 -379.77604 0 883900 -379.77604 -379.77604 4.0827106e-05 2.1523957e-05 0.0001061401 -5.1827437e-06 -379.77604 0 883999 -379.77604 -379.77604 -8.5623314e-07 -1.5218761e-06 -3.4672397e-06 2.4204164e-06 -379.77604 0 Loop time of 5.66998 on 1 procs for 644 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 = -379.77567553 -379.776039766 -379.776039766 Force two-norm initial, final = 0.811744 1.93875e-08 Force max component initial, final = 0.575451 4.33323e-09 Final line search alpha, max atom move = 1 4.33323e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6313 | 4.6313 | 4.6313 | 0.0 | 81.68 Neigh | 0.20537 | 0.20537 | 0.20537 | 0.0 | 3.62 Comm | 0.18435 | 0.18435 | 0.18435 | 0.0 | 3.25 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.02 Other | | 0.6474 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 46 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883999 -379.7665 -379.7665 64.858364 598.25364 -539.80863 136.13008 -379.7665 0 884000 -379.76666 -379.76666 -78.834353 -40.037528 -95.294743 -101.17079 -379.76666 0 884100 -379.76674 -379.76674 1.8207617 4.6890914 1.8652363 -1.0920427 -379.76674 0 884200 -379.76675 -379.76675 0.27407683 1.9411063 1.0483337 -2.1672094 -379.76675 0 884300 -379.76675 -379.76675 0.82021637 0.72674594 1.8491651 -0.11526197 -379.76675 0 884400 -379.76675 -379.76675 -0.36161004 -0.29588568 -0.89716765 0.10822321 -379.76675 0 884500 -379.76675 -379.76675 -0.1074374 0.027868645 0.014325984 -0.36450683 -379.76675 0 884600 -379.76675 -379.76675 -0.033168185 0.00016584644 0.13813367 -0.23780407 -379.76675 0 884700 -379.76675 -379.76675 -0.16520263 -0.15886642 -0.29152626 -0.045215201 -379.76675 0 884800 -379.76675 -379.76675 -0.023141995 -0.11227321 0.13406249 -0.091215261 -379.76675 0 884884 -379.76675 -379.76675 0.0055987694 0.016202018 0.0019490808 -0.0013547905 -379.76675 0 Loop time of 8.05906 on 1 procs for 885 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 = -379.766497852 -379.76674973 -379.76674973 Force two-norm initial, final = 0.72156 1.63202e-05 Force max component initial, final = 0.527428 1.42799e-05 Final line search alpha, max atom move = 1 1.42799e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0933 | 7.0933 | 7.0933 | 0.0 | 88.02 Neigh | 0.43148 | 0.43148 | 0.43148 | 0.0 | 5.35 Comm | 0.20104 | 0.20104 | 0.20104 | 0.0 | 2.49 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0019865 | 0.0019865 | 0.0019865 | 0.0 | 0.02 Other | | 0.3308 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 114 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884884 -379.72352 -379.72352 147.45364 494.79753 -535.06983 482.63324 -379.72352 0 884900 -379.72419 -379.72419 6.3778878 20.359938 6.8404997 -8.0667741 -379.72419 0 885000 -379.72435 -379.72435 -3.6064415 0.51110356 -5.2885308 -6.0418971 -379.72435 0 885100 -379.72435 -379.72435 -0.77136261 -1.9384602 -0.36592908 -0.0096985117 -379.72435 0 885200 -379.72435 -379.72435 -0.12221192 0.04939327 0.40175808 -0.81778712 -379.72435 0 885300 -379.72435 -379.72435 0.015934265 0.001682766 0.017918799 0.02820123 -379.72435 0 885400 -379.72435 -379.72435 7.7168427e-05 0.00057996412 -0.00041231485 6.3856013e-05 -379.72435 0 885429 -379.72435 -379.72435 -5.5215709e-05 -7.3035724e-05 -6.0570786e-05 -3.2040619e-05 -379.72435 0 Loop time of 4.9189 on 1 procs for 545 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 = -379.723520767 -379.724346778 -379.724346778 Force two-norm initial, final = 0.780239 9.18144e-08 Force max component initial, final = 0.471746 6.43834e-08 Final line search alpha, max atom move = 1 6.43834e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8584 | 3.8584 | 3.8584 | 0.0 | 78.44 Neigh | 0.25216 | 0.25216 | 0.25216 | 0.0 | 5.13 Comm | 0.16656 | 0.16656 | 0.16656 | 0.0 | 3.39 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.066222 | 0.066222 | 0.066222 | 0.0 | 1.35 Other | | 0.5753 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 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 : 885429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885429 -379.64384 -379.64384 190.00521 369.81804 -561.46973 761.66733 -379.64384 0 885500 -379.64581 -379.64581 -3.8132608 2.6552864 -0.31533683 -13.779732 -379.64581 0 885600 -379.64586 -379.64586 1.344439 1.1665948 5.6950062 -2.8282841 -379.64586 0 885700 -379.64587 -379.64587 -0.26457581 -0.9479622 0.075710823 0.078523953 -379.64587 0 885800 -379.64587 -379.64587 0.001407807 0.020935599 0.041973584 -0.058685762 -379.64587 0 885900 -379.64587 -379.64587 -0.0016317862 -0.0012965212 -0.001647938 -0.0019508995 -379.64587 0 886000 -379.64587 -379.64587 -2.0710105e-06 -2.7607069e-06 -5.3129778e-07 -2.9210268e-06 -379.64587 0 886100 -379.64587 -379.64587 2.4828101e-08 3.0370241e-08 -1.0939711e-09 4.5208034e-08 -379.64587 0 886200 -379.64587 -379.64587 3.7996794e-09 4.0780952e-09 3.8227399e-09 3.4982032e-09 -379.64587 0 Loop time of 7.36006 on 1 procs for 771 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.643836104 -379.645865605 -379.645865605 Force two-norm initial, final = 0.921432 7.88057e-12 Force max component initial, final = 0.6716 3.59579e-12 Final line search alpha, max atom move = 1 3.59579e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0255 | 6.0255 | 6.0255 | 0.0 | 81.87 Neigh | 0.7972 | 0.7972 | 0.7972 | 0.0 | 10.83 Comm | 0.18722 | 0.18722 | 0.18722 | 0.0 | 2.54 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.02 Other | | 0.3481 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 178 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886200 -379.52771 -379.52771 212.32159 123.46159 -522.32284 1035.826 -379.52771 0 886300 -379.5314 -379.5314 -6.3402346 -25.798878 -70.671357 77.449531 -379.5314 0 886400 -379.53146 -379.53146 2.6607952 4.2397595 1.5627447 2.1798815 -379.53146 0 886500 -379.53146 -379.53146 0.72544766 0.63970346 0.95952792 0.5771116 -379.53146 0 886600 -379.53146 -379.53146 0.022066119 0.046343252 -0.11576533 0.13562044 -379.53146 0 886700 -379.53146 -379.53146 0.0057797011 0.003976106 0.0043497736 0.0090132237 -379.53146 0 886800 -379.53146 -379.53146 0.00017586025 1.229806e-05 0.00011992632 0.00039535636 -379.53146 0 886900 -379.53146 -379.53146 2.0141292e-06 -4.8152225e-06 5.7219236e-06 5.1356865e-06 -379.53146 0 886907 -379.53146 -379.53146 -1.0191488e-06 -2.4255826e-06 -1.640494e-06 1.0086301e-06 -379.53146 0 Loop time of 6.50481 on 1 procs for 707 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 = -379.527711351 -379.531458466 -379.531458466 Force two-norm initial, final = 1.07358 7.25809e-09 Force max component initial, final = 0.913469 2.13937e-09 Final line search alpha, max atom move = 1 2.13937e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.262 | 5.262 | 5.262 | 0.0 | 80.89 Neigh | 0.60371 | 0.60371 | 0.60371 | 0.0 | 9.28 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 3.07 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.02 Other | | 0.4375 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 886907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886907 -379.38047 -379.38047 322.9769 -52.094021 -366.24108 1387.2658 -379.38047 0 887000 -379.38651 -379.38651 -48.587573 -44.52238 17.116643 -118.35698 -379.38651 0 887100 -379.38662 -379.38662 -3.4085044 0.88381147 -2.7284597 -8.3808649 -379.38662 0 887200 -379.38662 -379.38662 1.2784895 0.0056994766 -2.134077 5.9638459 -379.38662 0 887300 -379.38662 -379.38662 0.13083376 0.36523261 0.74743825 -0.72016959 -379.38662 0 887400 -379.38662 -379.38662 -0.06662804 0.12718697 0.16083533 -0.48790641 -379.38662 0 887500 -379.38662 -379.38662 0.10053995 0.029384585 0.069098608 0.20313664 -379.38662 0 887600 -379.38662 -379.38662 0.214151 0.10089239 0.12924175 0.41231885 -379.38662 0 887695 -379.38662 -379.38662 0.00040788965 -0.0022734174 0.0031125332 0.00038455309 -379.38662 0 Loop time of 7.39442 on 1 procs for 788 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 = -379.380470983 -379.386618445 -379.386618445 Force two-norm initial, final = 1.326 5.27167e-06 Force max component initial, final = 1.22359 2.74635e-06 Final line search alpha, max atom move = 1 2.74635e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7111 | 5.7111 | 5.7111 | 0.0 | 77.24 Neigh | 0.67981 | 0.67981 | 0.67981 | 0.0 | 9.19 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 3.38 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0016685 | 0.0016685 | 0.0016685 | 0.0 | 0.02 Other | | 0.7518 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887695 -379.2124 -379.2124 369.39989 -210.19043 -293.00298 1611.3931 -379.2124 0 887700 -379.21571 -379.21571 -13.892486 -803.09218 -916.43411 1677.8488 -379.21571 0 887800 -379.22032 -379.22032 -23.589798 -25.3788 -14.08106 -31.309536 -379.22032 0 887900 -379.22037 -379.22037 0.88050074 1.2501215 1.1164877 0.27489299 -379.22037 0 888000 -379.22037 -379.22037 -0.95478029 -1.9969816 -0.78376208 -0.083597175 -379.22037 0 888100 -379.22037 -379.22037 -0.1280432 0.00039010516 -0.23876867 -0.14575102 -379.22037 0 888200 -379.22037 -379.22037 0.0020587169 0.0035856546 0.0022476497 0.00034284647 -379.22037 0 888300 -379.22037 -379.22037 0.00077690084 0.00053857983 0.00094845532 0.00084366738 -379.22037 0 888338 -379.22037 -379.22037 3.4254496e-06 -5.8000855e-05 3.1574113e-05 3.6703091e-05 -379.22037 0 Loop time of 6.11784 on 1 procs for 643 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212400339 -379.220367401 -379.220367401 Force two-norm initial, final = 1.52545 6.71689e-08 Force max component initial, final = 1.42164 5.11954e-08 Final line search alpha, max atom move = 1 5.11954e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6492 | 4.6492 | 4.6492 | 0.0 | 75.99 Neigh | 0.62318 | 0.62318 | 0.62318 | 0.0 | 10.19 Comm | 0.32827 | 0.32827 | 0.32827 | 0.0 | 5.37 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.02 Other | | 0.5154 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 136 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 : 888338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888338 -379.0336 -379.0336 420.45139 -314.75971 -306.98379 1883.0977 -379.0336 0 888400 -379.04274 -379.04274 -69.554626 -7.8642976 -213.60102 12.80144 -379.04274 0 888500 -379.04314 -379.04314 -21.324335 -40.758826 2.5070105 -25.721188 -379.04314 0 888600 -379.04316 -379.04316 -1.7466395 -2.8989307 -1.8859557 -0.45503223 -379.04316 0 888700 -379.04316 -379.04316 1.5318568 10.361376 -1.7020272 -4.0637779 -379.04316 0 888800 -379.04316 -379.04316 -0.22760928 0.067231865 -0.064352894 -0.6857068 -379.04316 0 888896 -379.04316 -379.04316 -0.015412735 -0.032755557 -0.0090625416 -0.0044201069 -379.04316 0 Loop time of 5.36047 on 1 procs for 558 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 = -379.033604362 -379.04316119 -379.04316119 Force two-norm initial, final = 1.77517 5.75504e-05 Force max component initial, final = 1.66185 2.89234e-05 Final line search alpha, max atom move = 1 2.89234e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1338 | 4.1338 | 4.1338 | 0.0 | 77.12 Neigh | 0.55059 | 0.55059 | 0.55059 | 0.0 | 10.27 Comm | 0.2592 | 0.2592 | 0.2592 | 0.0 | 4.84 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.02 Other | | 0.4154 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 122 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 : 888896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888896 -378.85566 -378.85566 519.69829 -278.9619 -159.54172 1997.5985 -378.85566 0 888900 -378.86193 -378.86193 -253.25699 552.22838 -788.7473 -523.25207 -378.86193 0 889000 -378.8656 -378.8656 -82.108221 -60.762709 -83.840233 -101.72172 -378.8656 0 889100 -378.86584 -378.86584 -1.6056079 -3.0061497 -2.9873781 1.1767041 -378.86584 0 889200 -378.86585 -378.86585 2.2170028 0.78636084 1.588269 4.2763785 -378.86585 0 889300 -378.86586 -378.86586 -0.24564845 -0.20641146 -0.36413487 -0.16639902 -378.86586 0 889400 -378.86586 -378.86586 -0.0023244561 -0.0044589639 -0.0037648726 0.0012504681 -378.86586 0 889480 -378.86586 -378.86586 -0.0141495 0.000597371 -0.044058784 0.0010129118 -378.86586 0 Loop time of 5.59997 on 1 procs for 584 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.855660509 -378.865855175 -378.865855175 Force two-norm initial, final = 1.85596 3.95305e-05 Force max component initial, final = 1.76352 3.89122e-05 Final line search alpha, max atom move = 1 3.89122e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0331 | 4.0331 | 4.0331 | 0.0 | 72.02 Neigh | 0.62674 | 0.62674 | 0.62674 | 0.0 | 11.19 Comm | 0.25713 | 0.25713 | 0.25713 | 0.0 | 4.59 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.02 Other | | 0.6814 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 132 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 : 889480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889480 -378.68716 -378.68716 386.81493 -391.26444 -192.40547 1744.1147 -378.68716 0 889500 -378.69483 -378.69483 -70.604838 -110.21542 -144.82197 43.222873 -378.69483 0 889600 -378.69573 -378.69573 10.635181 17.548246 16.866689 -2.5093919 -378.69573 0 889700 -378.6958 -378.6958 -2.184908 -3.3515581 0.034620944 -3.2377869 -378.6958 0 889800 -378.6958 -378.6958 0.045852821 -0.032513622 0.093113993 0.076958092 -378.6958 0 889900 -378.6958 -378.6958 0.0040036341 -0.014807571 0.05554667 -0.028728197 -378.6958 0 890000 -378.6958 -378.6958 0.0018513457 0.0024847968 -0.00035331795 0.0034225584 -378.6958 0 890100 -378.6958 -378.6958 6.7450644e-05 0.000202157 -0.00017199176 0.0001721867 -378.6958 0 890103 -378.6958 -378.6958 -2.289127e-06 -1.4015481e-05 -1.1925374e-05 1.9073474e-05 -378.6958 0 Loop time of 6.12613 on 1 procs for 623 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 = -378.687161687 -378.69580278 -378.69580278 Force two-norm initial, final = 1.65777 7.17342e-08 Force max component initial, final = 1.54041 1.68432e-08 Final line search alpha, max atom move = 1 1.68432e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7548 | 4.7548 | 4.7548 | 0.0 | 77.61 Neigh | 0.6861 | 0.6861 | 0.6861 | 0.0 | 11.20 Comm | 0.19409 | 0.19409 | 0.19409 | 0.0 | 3.17 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.02 Other | | 0.4894 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 172 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 : 890103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890103 -378.71124 -378.71124 -78.587011 -2.0849713 -33.023235 -200.65283 -378.71124 0 890200 -378.71133 -378.71133 -6.1003785 -6.7537329 -1.3833926 -10.16401 -378.71133 0 890300 -378.71134 -378.71134 0.65548226 -0.43701134 4.4315569 -2.0280987 -378.71134 0 890400 -378.71134 -378.71134 0.084064309 0.11562181 0.093222796 0.043348317 -378.71134 0 890500 -378.71134 -378.71134 0.0057875825 0.010598176 0.0021548099 0.0046097619 -378.71134 0 890600 -378.71134 -378.71134 7.7108567e-07 1.6577461e-06 -5.8006437e-07 1.2355753e-06 -378.71134 0 890682 -378.71134 -378.71134 -1.3413093e-09 -1.1118089e-08 -6.7879907e-10 7.7729601e-09 -378.71134 0 Loop time of 5.1255 on 1 procs for 579 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 = -378.711239412 -378.711335621 -378.711335621 Force two-norm initial, final = 0.184775 1.27707e-11 Force max component initial, final = 0.177286 9.82261e-12 Final line search alpha, max atom move = 1 9.82261e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1498 | 4.1498 | 4.1498 | 0.0 | 80.96 Neigh | 0.19105 | 0.19105 | 0.19105 | 0.0 | 3.73 Comm | 0.17072 | 0.17072 | 0.17072 | 0.0 | 3.33 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.03 Other | | 0.6124 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890682 -378.54651 -378.54651 316.77399 -487.49105 -138.22371 1576.0367 -378.54651 0 890700 -378.55263 -378.55263 -60.849242 -145.66612 -7.019665 -29.861945 -378.55263 0 890800 -378.55356 -378.55356 15.86656 22.970787 5.8073028 18.82159 -378.55356 0 890900 -378.55358 -378.55358 -0.36916992 0.23307047 -0.90539094 -0.4351893 -378.55358 0 891000 -378.55358 -378.55358 0.98568053 1.1391175 0.91444128 0.90348279 -378.55358 0 891100 -378.55358 -378.55358 -0.0075573973 -0.0095704653 -0.019610392 0.0065086655 -378.55358 0 891153 -378.55358 -378.55358 0.0018702741 -0.0041190574 0.004899885 0.0048299948 -378.55358 0 Loop time of 4.55501 on 1 procs for 471 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 = -378.546512985 -378.55358362 -378.55358362 Force two-norm initial, final = 1.52638 7.26836e-06 Force max component initial, final = 1.39241 4.33007e-06 Final line search alpha, max atom move = 1 4.33007e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4189 | 3.4189 | 3.4189 | 0.0 | 75.06 Neigh | 0.50885 | 0.50885 | 0.50885 | 0.0 | 11.17 Comm | 0.18038 | 0.18038 | 0.18038 | 0.0 | 3.96 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.017455 | 0.017455 | 0.017455 | 0.0 | 0.38 Other | | 0.4292 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 891153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891153 -378.40712 -378.40712 425.83412 -349.06477 60.955373 1565.6117 -378.40712 0 891200 -378.41313 -378.41313 151.73811 187.52407 225.18958 42.500684 -378.41313 0 891300 -378.41344 -378.41344 41.500915 48.690195 58.007191 17.805359 -378.41344 0 891400 -378.41347 -378.41347 1.8131981 1.6157786 -0.10065708 3.9244727 -378.41347 0 891500 -378.41348 -378.41348 -1.6442143 -3.9345502 -0.15727467 -0.84081798 -378.41348 0 891600 -378.41348 -378.41348 0.032123934 0.24128908 0.52704691 -0.67196419 -378.41348 0 891700 -378.41348 -378.41348 -0.22590862 -0.27551824 -0.36743259 -0.034775051 -378.41348 0 891800 -378.41348 -378.41348 -0.076851125 -0.093573298 -0.054207417 -0.08277266 -378.41348 0 891844 -378.41348 -378.41348 0.0149436 0.039611069 0.032838658 -0.027618927 -378.41348 0 Loop time of 7.39116 on 1 procs for 691 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 = -378.407124915 -378.413476952 -378.413476952 Force two-norm initial, final = 1.47521 5.6289e-05 Force max component initial, final = 1.38364 3.50265e-05 Final line search alpha, max atom move = 1 3.50265e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0978 | 5.0978 | 5.0978 | 0.0 | 68.97 Neigh | 1.4056 | 1.4056 | 1.4056 | 0.0 | 19.02 Comm | 0.31395 | 0.31395 | 0.31395 | 0.0 | 4.25 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.017922 | 0.017922 | 0.017922 | 0.0 | 0.24 Other | | 0.5556 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 317 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891844 -378.29104 -378.29104 402.72635 -215.55471 47.637317 1376.0965 -378.29104 0 891900 -378.29565 -378.29565 -14.647017 -28.557474 -1.5628218 -13.820756 -378.29565 0 892000 -378.29587 -378.29587 -1.9718367 5.8975687 0.91695998 -12.730039 -378.29587 0 892100 -378.29588 -378.29588 0.38493046 2.4977026 -1.8453031 0.50239186 -378.29588 0 892200 -378.29588 -378.29588 -1.6461243 -2.8830235 -0.72092438 -1.334425 -378.29588 0 892300 -378.29588 -378.29588 0.18610536 0.39170113 -0.022305948 0.18892088 -378.29588 0 892400 -378.29588 -378.29588 0.096339786 0.21704764 0.0052732763 0.066698437 -378.29588 0 892500 -378.29588 -378.29588 0.026352782 0.077499807 -0.0056874138 0.0072459514 -378.29588 0 892600 -378.29588 -378.29588 0.073535769 0.062639053 0.082324693 0.075643562 -378.29588 0 892700 -378.29588 -378.29588 4.6982782e-05 0.00083300647 -0.00044126602 -0.00025079211 -378.29588 0 892720 -378.29588 -378.29588 4.2390405e-06 -6.3030377e-05 9.4997944e-05 -1.9250445e-05 -378.29588 0 Loop time of 7.98228 on 1 procs for 876 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 = -378.291035239 -378.295881253 -378.295881253 Force two-norm initial, final = 1.28113 1.65839e-07 Force max component initial, final = 1.21662 8.40125e-08 Final line search alpha, max atom move = 1 8.40125e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3852 | 6.3852 | 6.3852 | 0.0 | 79.99 Neigh | 0.6189 | 0.6189 | 0.6189 | 0.0 | 7.75 Comm | 0.43956 | 0.43956 | 0.43956 | 0.0 | 5.51 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0019448 | 0.0019448 | 0.0019448 | 0.0 | 0.02 Other | | 0.5363 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 122 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 : 892720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892720 -378.19724 -378.19724 239.51167 -328.86311 -21.776481 1069.1746 -378.19724 0 892800 -378.20011 -378.20011 24.140714 85.889283 40.559954 -54.027096 -378.20011 0 892900 -378.20024 -378.20024 -2.4694712 -4.3882395 -2.8494867 -0.17068749 -378.20024 0 893000 -378.20025 -378.20025 0.38929712 0.077240594 0.21080423 0.87984653 -378.20025 0 893100 -378.20025 -378.20025 0.020138029 -0.48978707 -0.32959335 0.8797945 -378.20025 0 893176 -378.20025 -378.20025 -0.00055857044 0.0057047932 0.0050773423 -0.012457847 -378.20025 0 Loop time of 4.35209 on 1 procs for 456 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.197240158 -378.200245282 -378.200245282 Force two-norm initial, final = 1.02717 1.53855e-05 Force max component initial, final = 0.945616 1.10174e-05 Final line search alpha, max atom move = 1 1.10174e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.38 | 3.38 | 3.38 | 0.0 | 77.66 Neigh | 0.47389 | 0.47389 | 0.47389 | 0.0 | 10.89 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 2.60 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.02 Other | | 0.3839 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 893176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893176 -378.12626 -378.12626 192.2968 -244.67529 -4.9802196 826.5459 -378.12626 0 893200 -378.12797 -378.12797 32.326759 37.920183 25.799205 33.260888 -378.12797 0 893300 -378.12827 -378.12827 12.237706 10.040013 4.2995786 22.373526 -378.12827 0 893400 -378.12829 -378.12829 -0.51239084 -1.2951956 1.6113836 -1.8533605 -378.12829 0 893500 -378.12829 -378.12829 0.026975633 0.094935413 0.59068263 -0.60469114 -378.12829 0 893600 -378.12829 -378.12829 -0.041846865 0.0035499038 -0.099621797 -0.0294687 -378.12829 0 893700 -378.12829 -378.12829 -0.0001284929 -0.00025563834 3.3648099e-05 -0.00016348845 -378.12829 0 893800 -378.12829 -378.12829 1.7098329e-08 8.4607864e-08 5.2408424e-08 -8.5721302e-08 -378.12829 0 893900 -378.12829 -378.12829 9.3927802e-10 -1.1805954e-10 -9.7668974e-10 3.9125833e-09 -378.12829 0 893976 -378.12829 -378.12829 -4.2158195e-10 -2.9434862e-09 -4.6822719e-09 6.3610123e-09 -378.12829 0 Loop time of 7.19759 on 1 procs for 800 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 = -378.126262112 -378.128288991 -378.128288991 Force two-norm initial, final = 0.790973 8.48183e-12 Force max component initial, final = 0.731213 5.62706e-12 Final line search alpha, max atom move = 1 5.62706e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8349 | 5.8349 | 5.8349 | 0.0 | 81.07 Neigh | 0.49229 | 0.49229 | 0.49229 | 0.0 | 6.84 Comm | 0.28687 | 0.28687 | 0.28687 | 0.0 | 3.99 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.02 Other | | 0.5815 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893976 -378.0799 -378.0799 94.914569 -187.44041 -34.60556 506.78967 -378.0799 0 894000 -378.0806 -378.0806 -8.4243745 -30.619332 -40.474882 45.82109 -378.0806 0 894100 -378.08076 -378.08076 11.962247 5.1848267 14.156086 16.545829 -378.08076 0 894200 -378.08078 -378.08078 -0.069643094 -2.9384288 4.6793876 -1.9498881 -378.08078 0 894300 -378.08078 -378.08078 0.14504961 -0.48949966 0.20887579 0.71577271 -378.08078 0 894379 -378.08078 -378.08078 -0.0021707619 0.0039833099 -0.0069987354 -0.0034968601 -378.08078 0 Loop time of 3.94083 on 1 procs for 403 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 = -378.079898615 -378.080778996 -378.080778996 Force two-norm initial, final = 0.498124 1.18548e-05 Force max component initial, final = 0.448448 6.19377e-06 Final line search alpha, max atom move = 1 6.19377e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8818 | 2.8818 | 2.8818 | 0.0 | 73.13 Neigh | 0.55095 | 0.55095 | 0.55095 | 0.0 | 13.98 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 4.05 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.3476 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 894379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894379 -378.05706 -378.05706 70.612678 -87.871887 -18.053616 317.76354 -378.05706 0 894400 -378.05724 -378.05724 50.83626 69.826042 12.64353 70.039208 -378.05724 0 894500 -378.05728 -378.05728 1.4963088 2.0077087 1.7445531 0.7366645 -378.05728 0 894600 -378.05728 -378.05728 -0.18439745 -0.06807573 -0.13545007 -0.34966654 -378.05728 0 894700 -378.05728 -378.05728 0.13675581 0.17709777 -0.088212648 0.3213823 -378.05728 0 894800 -378.05728 -378.05728 0.083496282 0.099805625 -0.027006261 0.17768948 -378.05728 0 894900 -378.05728 -378.05728 9.8778697e-05 -0.00016311904 0.00042001541 3.9439713e-05 -378.05728 0 895000 -378.05728 -378.05728 4.5837366e-05 1.0390355e-05 8.5674436e-05 4.1447307e-05 -378.05728 0 895020 -378.05728 -378.05728 9.5690173e-07 7.7649087e-06 -3.068018e-06 -1.8261855e-06 -378.05728 0 Loop time of 5.56044 on 1 procs for 641 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 = -378.057059089 -378.057278188 -378.057278188 Force two-norm initial, final = 0.300275 1.90152e-08 Force max component initial, final = 0.281222 6.87267e-09 Final line search alpha, max atom move = 1 6.87267e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5584 | 4.5584 | 4.5584 | 0.0 | 81.98 Neigh | 0.18899 | 0.18899 | 0.18899 | 0.0 | 3.40 Comm | 0.21574 | 0.21574 | 0.21574 | 0.0 | 3.88 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.017599 | 0.017599 | 0.017599 | 0.0 | 0.32 Other | | 0.5794 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895020 -378.05822 -378.05822 -1.6793434 7.4341533 -2.630098 -9.8420855 -378.05822 0 895100 -378.05823 -378.05823 3.4926285 -1.7067034 10.562117 1.6224714 -378.05823 0 895200 -378.05823 -378.05823 1.8300374 2.4555347 -1.356636 4.3912136 -378.05823 0 895300 -378.05823 -378.05823 0.14346469 0.15014036 0.13793439 0.14231932 -378.05823 0 895302 -378.05823 -378.05823 0.00083410249 -0.031000745 0.018171545 0.015331508 -378.05823 0 Loop time of 2.37839 on 1 procs for 282 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.058219448 -378.058234432 -378.058234432 Force two-norm initial, final = 0.0225043 5.29871e-05 Force max component initial, final = 0.0087109 2.74376e-05 Final line search alpha, max atom move = 1 2.74376e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0626 | 2.0626 | 2.0626 | 0.0 | 86.72 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 1.03 Comm | 0.096959 | 0.096959 | 0.096959 | 0.0 | 4.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.03 Other | | 0.1935 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 895302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895302 -378.08359 -378.08359 -97.448437 102.21935 8.5146322 -403.07929 -378.08359 0 895400 -378.08389 -378.08389 -9.2652252 -8.6594597 7.9685794 -27.104795 -378.08389 0 895500 -378.0839 -378.0839 0.35432944 1.1928795 1.6633052 -1.7931964 -378.0839 0 895600 -378.0839 -378.0839 0.13768056 0.11203013 0.12417527 0.17683628 -378.0839 0 895700 -378.0839 -378.0839 -0.0053905929 -0.034557033 -0.041939575 0.06032483 -378.0839 0 895800 -378.0839 -378.0839 -0.0020563882 -0.004438413 -0.00052921648 -0.0012015351 -378.0839 0 895828 -378.0839 -378.0839 -0.00022735264 7.8732574e-05 7.1902889e-05 -0.00083269339 -378.0839 0 Loop time of 4.74021 on 1 procs for 526 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.083591998 -378.083904127 -378.083904127 Force two-norm initial, final = 0.376647 7.5096e-07 Force max component initial, final = 0.356751 7.37007e-07 Final line search alpha, max atom move = 1 7.37007e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7242 | 3.7242 | 3.7242 | 0.0 | 78.57 Neigh | 0.41798 | 0.41798 | 0.41798 | 0.0 | 8.82 Comm | 0.23755 | 0.23755 | 0.23755 | 0.0 | 5.01 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.02 Other | | 0.3592 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 895828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895828 -378.13301 -378.13301 -73.172597 205.17909 24.825843 -449.52272 -378.13301 0 895900 -378.13387 -378.13387 3.73369 -10.627451 6.7134451 15.115076 -378.13387 0 896000 -378.13389 -378.13389 4.5142648 1.2683785 0.31477205 11.959644 -378.13389 0 896100 -378.1339 -378.1339 0.16627323 -1.4750184 1.1554923 0.81834577 -378.1339 0 896200 -378.1339 -378.1339 -0.0054384516 -0.044854787 -0.016942534 0.045481966 -378.1339 0 896215 -378.1339 -378.1339 -0.027943858 -0.026765853 -0.039064562 -0.018001159 -378.1339 0 Loop time of 3.66546 on 1 procs for 387 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 = -378.133011124 -378.133897836 -378.133897836 Force two-norm initial, final = 0.457686 6.38519e-05 Force max component initial, final = 0.397819 3.45665e-05 Final line search alpha, max atom move = 1 3.45665e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7375 | 2.7375 | 2.7375 | 0.0 | 74.68 Neigh | 0.45191 | 0.45191 | 0.45191 | 0.0 | 12.33 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 3.57 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.02 Other | | 0.3443 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 896215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896215 -378.20728 -378.20728 -145.67645 216.23527 33.976847 -687.24146 -378.20728 0 896300 -378.20896 -378.20896 68.534559 99.26958 69.801785 36.532313 -378.20896 0 896400 -378.209 -378.209 13.52386 12.876745 15.178905 12.51593 -378.209 0 896500 -378.209 -378.209 -1.8706721 -4.167458 -1.3249942 -0.11956414 -378.209 0 896600 -378.209 -378.209 0.29619897 -0.23781233 1.9917031 -0.86529382 -378.209 0 896700 -378.209 -378.209 -0.038669776 0.12721414 0.14828229 -0.39150576 -378.209 0 896800 -378.209 -378.209 -0.027546163 0.055644471 -0.11200388 -0.026279081 -378.209 0 896900 -378.209 -378.209 -0.0026586142 0.0066849693 -0.027670573 0.013009761 -378.209 0 897000 -378.209 -378.209 -1.6386029e-05 0.00080644049 -0.001299697 0.0004440984 -378.209 0 897100 -378.209 -378.209 1.8110033e-06 -1.1651738e-05 1.2442456e-05 4.6422923e-06 -378.209 0 897138 -378.209 -378.209 2.8391349e-08 -5.9291778e-08 9.0281348e-08 5.4184476e-08 -378.209 0 Loop time of 8.25874 on 1 procs for 923 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 = -378.207275965 -378.209004502 -378.209004502 Force two-norm initial, final = 0.669149 1.79528e-10 Force max component initial, final = 0.608096 7.98714e-11 Final line search alpha, max atom move = 1 7.98714e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4772 | 6.4772 | 6.4772 | 0.0 | 78.43 Neigh | 0.46794 | 0.46794 | 0.46794 | 0.0 | 5.67 Comm | 0.32827 | 0.32827 | 0.32827 | 0.0 | 3.97 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.034563 | 0.034563 | 0.034563 | 0.0 | 0.42 Other | | 0.9504 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 897138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897138 -378.30611 -378.30611 -240.95703 207.49142 47.709885 -978.07241 -378.30611 0 897200 -378.30901 -378.30901 -43.000127 -38.442747 -86.293873 -4.2637598 -378.30901 0 897300 -378.30914 -378.30914 8.9197721 10.407989 11.390084 4.9612437 -378.30914 0 897400 -378.30915 -378.30915 4.1446498 4.8460556 5.4962251 2.0916689 -378.30915 0 897500 -378.30915 -378.30915 0.23411368 0.27830558 0.84974462 -0.42570915 -378.30915 0 897600 -378.30915 -378.30915 0.034589977 0.054466678 -0.016878281 0.066181536 -378.30915 0 897700 -378.30915 -378.30915 0.068743798 0.092339053 0.085546537 0.028345805 -378.30915 0 897800 -378.30915 -378.30915 0.042956161 0.038315412 0.026914428 0.063638643 -378.30915 0 897900 -378.30915 -378.30915 -6.0691436e-05 0.0013295619 0.0015226814 -0.0030343176 -378.30915 0 897933 -378.30915 -378.30915 3.5099796e-06 1.5234389e-05 1.1657746e-05 -1.6362197e-05 -378.30915 0 Loop time of 7.36029 on 1 procs for 795 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.306105717 -378.309154989 -378.309154989 Force two-norm initial, final = 0.924148 2.39101e-07 Force max component initial, final = 0.865264 5.7268e-08 Final line search alpha, max atom move = 1 5.7268e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7152 | 5.7152 | 5.7152 | 0.0 | 77.65 Neigh | 0.60242 | 0.60242 | 0.60242 | 0.0 | 8.18 Comm | 0.31893 | 0.31893 | 0.31893 | 0.0 | 4.33 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.019352 | 0.019352 | 0.019352 | 0.0 | 0.26 Other | | 0.704 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897933 -378.42801 -378.42801 -260.00813 227.31647 72.911853 -1080.2527 -378.42801 0 898000 -378.432 -378.432 40.749173 -65.367787 32.12072 155.49459 -378.432 0 898100 -378.43221 -378.43221 25.093581 -6.4010516 25.829695 55.852099 -378.43221 0 898200 -378.43222 -378.43222 -2.589613 -4.4052785 -2.3848592 -0.97870132 -378.43222 0 898300 -378.43222 -378.43222 -0.053383023 0.32340789 -0.90644811 0.42289115 -378.43222 0 898400 -378.43222 -378.43222 -0.00091183762 0.0015660531 -0.0056203552 0.0013187892 -378.43222 0 898500 -378.43222 -378.43222 -0.0003187637 0.0034460725 -0.0029425802 -0.0014597834 -378.43222 0 898598 -378.43222 -378.43222 -0.00028765011 -0.00016424286 -0.00059003706 -0.00010867041 -378.43222 0 Loop time of 6.31152 on 1 procs for 665 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 = -378.428005106 -378.432219757 -378.432219757 Force two-norm initial, final = 1.02879 6.40727e-07 Force max component initial, final = 0.955389 5.21686e-07 Final line search alpha, max atom move = 1 5.21686e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6026 | 4.6026 | 4.6026 | 0.0 | 72.92 Neigh | 0.7228 | 0.7228 | 0.7228 | 0.0 | 11.45 Comm | 0.19797 | 0.19797 | 0.19797 | 0.0 | 3.14 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.54 Other | | 0.7538 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 144 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 : 898598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898598 -378.57071 -378.57071 -250.73852 353.35478 65.400839 -1170.9712 -378.57071 0 898600 -378.57115 -378.57115 -227.01656 -545.8381 -395.09488 259.88331 -378.57115 0 898700 -378.57607 -378.57607 20.676566 -2.7802601 11.965554 52.844404 -378.57607 0 898800 -378.5762 -378.5762 6.4980098 16.286605 0.74719135 2.4602325 -378.5762 0 898900 -378.57621 -378.57621 0.7576962 -0.19815926 0.76575649 1.7054914 -378.57621 0 899000 -378.57621 -378.57621 -0.17459138 -0.36164707 -0.16507219 0.002945099 -378.57621 0 899100 -378.57621 -378.57621 -0.11056975 -0.13564601 -0.079763526 -0.1162997 -378.57621 0 899200 -378.57621 -378.57621 -0.11284239 0.054786763 -0.14348852 -0.24982541 -378.57621 0 899300 -378.57621 -378.57621 0.034449367 0.047736842 0.013795001 0.041816258 -378.57621 0 899400 -378.57621 -378.57621 0.00079781056 0.0010471089 0.00071878525 0.00062753756 -378.57621 0 899425 -378.57621 -378.57621 -3.3607005e-05 -0.00032117105 -0.00031149357 0.00053184361 -378.57621 0 Loop time of 7.97653 on 1 procs for 827 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 = -378.570708801 -378.576206686 -378.576206686 Force two-norm initial, final = 1.14232 6.49278e-07 Force max component initial, final = 1.03529 4.70254e-07 Final line search alpha, max atom move = 1 4.70254e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0819 | 6.0819 | 6.0819 | 0.0 | 76.25 Neigh | 0.79212 | 0.79212 | 0.79212 | 0.0 | 9.93 Comm | 0.29127 | 0.29127 | 0.29127 | 0.0 | 3.65 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.01 Modify | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 0.02 Other | | 0.8089 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 201 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899425 -378.72964 -378.72964 -277.63205 444.22268 133.02732 -1410.1462 -378.72964 0 899500 -378.73606 -378.73606 5.9035249 27.422055 67.913858 -77.625338 -378.73606 0 899600 -378.73637 -378.73637 14.000985 15.01516 8.6963996 18.291397 -378.73637 0 899700 -378.73638 -378.73638 -4.0874329 5.3529721 -13.448589 -4.1666818 -378.73638 0 899800 -378.73639 -378.73639 1.5825091 1.4568076 1.8044366 1.486283 -378.73639 0 899900 -378.73639 -378.73639 -0.30596759 -0.094458342 -0.32961046 -0.49383397 -378.73639 0 900000 -378.73639 -378.73639 -0.0034609373 -0.00064500629 -0.006910001 -0.0028278047 -378.73639 0 900100 -378.73639 -378.73639 -3.6536547e-06 -7.7437097e-05 5.6142376e-05 1.0333758e-05 -378.73639 0 900200 -378.73639 -378.73639 3.8276569e-06 1.208758e-06 3.743848e-06 6.5303647e-06 -378.73639 0 900285 -378.73639 -378.73639 -3.0684898e-09 -1.1656892e-08 4.7514849e-09 -2.3000627e-09 -378.73639 0 Loop time of 8.18086 on 1 procs for 860 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 = -378.72964475 -378.736385723 -378.736385723 Force two-norm initial, final = 1.37232 1.48925e-11 Force max component initial, final = 1.24633 1.02969e-11 Final line search alpha, max atom move = 1 1.02969e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3831 | 6.3831 | 6.3831 | 0.0 | 78.03 Neigh | 0.83375 | 0.83375 | 0.83375 | 0.0 | 10.19 Comm | 0.32456 | 0.32456 | 0.32456 | 0.0 | 3.97 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.018202 | 0.018202 | 0.018202 | 0.0 | 0.22 Other | | 0.6209 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900285 -378.89935 -378.89935 -244.5564 438.87894 178.979 -1351.5271 -378.89935 0 900300 -378.90525 -378.90525 421.43586 244.92822 619.13795 400.2414 -378.90525 0 900400 -378.90664 -378.90664 -57.336261 -36.834435 -43.551183 -91.623166 -378.90664 0 900500 -378.90673 -378.90673 -1.7801352 -2.3928397 0.13871636 -3.0862821 -378.90673 0 900600 -378.90674 -378.90674 -0.56248002 1.4175818 -1.5400336 -1.5649882 -378.90674 0 900700 -378.90674 -378.90674 0.078531844 0.20358462 -0.33576003 0.36777095 -378.90674 0 900800 -378.90674 -378.90674 0.015431433 0.020414971 0.022572933 0.0033063948 -378.90674 0 900900 -378.90674 -378.90674 -0.0044240073 -0.0014429548 -0.0053296536 -0.0064994133 -378.90674 0 901000 -378.90674 -378.90674 -8.4480584e-06 3.7232245e-05 0.00034156354 -0.00040413996 -378.90674 0 901100 -378.90674 -378.90674 6.5586575e-09 -5.0253879e-08 5.015771e-09 6.491408e-08 -378.90674 0 901200 -378.90674 -378.90674 8.8707662e-09 6.2427109e-08 -6.2051097e-08 2.6236287e-08 -378.90674 0 901275 -378.90674 -378.90674 -3.7677697e-08 -3.4257611e-08 -4.5405489e-08 -3.3369992e-08 -378.90674 0 Loop time of 9.56003 on 1 procs for 990 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 = -378.8993488 -378.906739032 -378.906739032 Force two-norm initial, final = 1.33366 5.88081e-11 Force max component initial, final = 1.19411 4.01048e-11 Final line search alpha, max atom move = 1 4.01048e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1195 | 7.1195 | 7.1195 | 0.0 | 74.47 Neigh | 1.1864 | 1.1864 | 1.1864 | 0.0 | 12.41 Comm | 0.37255 | 0.37255 | 0.37255 | 0.0 | 3.90 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.018466 | 0.018466 | 0.018466 | 0.0 | 0.19 Other | | 0.8626 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 250 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901275 -379.07298 -379.07298 -246.36772 394.17758 229.1845 -1362.4652 -379.07298 0 901300 -379.07962 -379.07962 -180.2844 -283.58226 -206.66782 -50.603118 -379.07962 0 901400 -379.08057 -379.08057 -45.846321 -28.454148 -51.333405 -57.751411 -379.08057 0 901500 -379.08071 -379.08071 7.1593635 6.1542317 10.42917 4.8946889 -379.08071 0 901600 -379.08071 -379.08071 -1.8759655 -0.91023492 -2.7455152 -1.9721465 -379.08071 0 901700 -379.08071 -379.08071 -0.37603486 -0.9829469 -1.0283993 0.88324163 -379.08071 0 901800 -379.08071 -379.08071 -0.66507532 -0.38132327 -0.81496002 -0.79894267 -379.08071 0 901900 -379.08071 -379.08071 -0.21620593 -0.4430778 -0.089195525 -0.11634446 -379.08071 0 902000 -379.08071 -379.08071 -0.015568605 -0.014922695 -0.015549674 -0.016233446 -379.08071 0 902093 -379.08071 -379.08071 -0.00056542205 -0.00027545807 -0.00066195395 -0.00075885412 -379.08071 0 Loop time of 8.06257 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 = -379.072977353 -379.080710482 -379.080710482 Force two-norm initial, final = 1.33973 1.12261e-06 Force max component initial, final = 1.20337 6.70383e-07 Final line search alpha, max atom move = 1 6.70383e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6745 | 5.6745 | 5.6745 | 0.0 | 70.38 Neigh | 1.0661 | 1.0661 | 1.0661 | 0.0 | 13.22 Comm | 0.43672 | 0.43672 | 0.43672 | 0.0 | 5.42 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.050533 | 0.050533 | 0.050533 | 0.0 | 0.63 Other | | 0.8344 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 233 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902093 -379.2434 -379.2434 -259.65 292.859 239.41498 -1311.224 -379.2434 0 902100 -379.24819 -379.24819 -277.17436 -197.93794 -158.48916 -475.09597 -379.24819 0 902200 -379.25074 -379.25074 -10.709601 -27.186085 -17.214932 12.272215 -379.25074 0 902300 -379.25089 -379.25089 0.67992593 -9.1762707 4.3907757 6.8252728 -379.25089 0 902400 -379.25089 -379.25089 -1.0756294 -2.7013843 -0.2834271 -0.24207672 -379.25089 0 902500 -379.25089 -379.25089 -0.15522027 0.016781448 -0.23768824 -0.24475403 -379.25089 0 902600 -379.25089 -379.25089 -0.019316348 -0.12303177 -0.00015387566 0.065236597 -379.25089 0 902700 -379.25089 -379.25089 0.0025555396 0.002298214 0.0024231582 0.0029452465 -379.25089 0 902800 -379.25089 -379.25089 6.7561447e-05 -2.9918111e-06 0.00053951931 -0.00033384315 -379.25089 0 902900 -379.25089 -379.25089 -3.8791915e-08 3.7063944e-09 -7.4807424e-08 -4.5274717e-08 -379.25089 0 903000 -379.25089 -379.25089 -2.0538334e-10 -2.8305654e-09 5.890739e-09 -3.6763235e-09 -379.25089 0 903100 -379.25089 -379.25089 -2.9828396e-09 -1.8642529e-09 -3.687734e-09 -3.3965319e-09 -379.25089 0 903120 -379.25089 -379.25089 1.088849e-09 -7.071977e-10 4.4226756e-09 -4.4893086e-10 -379.25089 0 Loop time of 9.61413 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 = -379.243399174 -379.250890396 -379.250890396 Force two-norm initial, final = 1.27637 4.33137e-12 Force max component initial, final = 1.15774 3.90373e-12 Final line search alpha, max atom move = 1 3.90373e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7215 | 7.7215 | 7.7215 | 0.0 | 80.31 Neigh | 0.91648 | 0.91648 | 0.91648 | 0.0 | 9.53 Comm | 0.32977 | 0.32977 | 0.32977 | 0.0 | 3.43 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.01 Modify | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.19 Other | | 0.6274 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903120 -379.40121 -379.40121 -208.66498 197.17305 347.08635 -1170.2544 -379.40121 0 903200 -379.40742 -379.40742 19.501787 47.42715 73.301465 -62.223254 -379.40742 0 903300 -379.40755 -379.40755 -4.2095574 -4.9266788 -5.0852033 -2.61679 -379.40755 0 903400 -379.40756 -379.40756 6.4937845 3.6716584 5.9670698 9.8426252 -379.40756 0 903500 -379.40757 -379.40757 -0.37081532 -0.083529941 -0.55416059 -0.47475542 -379.40757 0 903575 -379.40757 -379.40757 0.062421029 0.054031743 0.035039842 0.098191503 -379.40757 0 Loop time of 4.80125 on 1 procs for 455 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.401212478 -379.407565413 -379.407565413 Force two-norm initial, final = 1.15774 0.000104127 Force max component initial, final = 1.03296 8.66932e-05 Final line search alpha, max atom move = 1 8.66932e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5559 | 3.5559 | 3.5559 | 0.0 | 74.06 Neigh | 0.89085 | 0.89085 | 0.89085 | 0.0 | 18.55 Comm | 0.16872 | 0.16872 | 0.16872 | 0.0 | 3.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.017327 | 0.017327 | 0.017327 | 0.0 | 0.36 Other | | 0.1683 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903575 -379.53653 -379.53653 -188.86517 50.452751 354.42395 -971.47221 -379.53653 0 903600 -379.54027 -379.54027 248.34872 101.45127 252.70731 390.88757 -379.54027 0 903700 -379.54114 -379.54114 -1.1088843 -2.8795781 -29.318298 28.871223 -379.54114 0 903800 -379.54118 -379.54118 -0.09620236 0.0040162772 -0.60930088 0.31667752 -379.54118 0 903900 -379.54118 -379.54118 1.3603598 0.18295749 0.72793808 3.1701839 -379.54118 0 904000 -379.54118 -379.54118 0.04302022 0.10306103 0.042190617 -0.016190986 -379.54118 0 904100 -379.54118 -379.54118 -0.03175717 -0.033775709 0.00032721023 -0.061823013 -379.54118 0 904200 -379.54118 -379.54118 0.001427633 0.0050525885 -0.035034742 0.034265052 -379.54118 0 904300 -379.54118 -379.54118 0.0016415735 -0.0014970048 0.0016990429 0.0047226823 -379.54118 0 904369 -379.54118 -379.54118 9.9426043e-06 1.1707576e-05 -6.4512141e-05 8.2632378e-05 -379.54118 0 Loop time of 7.42132 on 1 procs for 794 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 = -379.536525482 -379.541179227 -379.541179227 Force two-norm initial, final = 0.972704 1.24967e-07 Force max component initial, final = 0.85729 7.29355e-08 Final line search alpha, max atom move = 1 7.29355e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1053 | 6.1053 | 6.1053 | 0.0 | 82.27 Neigh | 0.71455 | 0.71455 | 0.71455 | 0.0 | 9.63 Comm | 0.28248 | 0.28248 | 0.28248 | 0.0 | 3.81 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.24 Other | | 0.3006 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 147 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 : 904369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904369 -379.6411 -379.6411 -132.46856 -112.71229 421.40306 -706.09646 -379.6411 0 904400 -379.6434 -379.6434 127.56127 152.31907 137.97304 92.391699 -379.6434 0 904500 -379.64376 -379.64376 -14.704141 7.7245493 -27.450961 -24.38601 -379.64376 0 904600 -379.64378 -379.64378 -3.6352421 9.6151634 -10.780368 -9.740522 -379.64378 0 904700 -379.64379 -379.64379 2.2844658 1.1535284 1.3383643 4.3615046 -379.64379 0 904800 -379.64379 -379.64379 0.35199376 0.13050534 0.36067631 0.56479964 -379.64379 0 904900 -379.64379 -379.64379 0.0011516082 0.008030389 -0.006747851 0.0021722867 -379.64379 0 905000 -379.64379 -379.64379 -0.00016839691 -0.00028811144 1.4194668e-05 -0.00023127394 -379.64379 0 905100 -379.64379 -379.64379 -1.1820206e-05 3.3892654e-05 3.6730701e-05 -0.00010608397 -379.64379 0 905200 -379.64379 -379.64379 1.2178934e-08 3.3155567e-08 6.3601178e-09 -2.9788821e-09 -379.64379 0 905204 -379.64379 -379.64379 -5.1502382e-09 4.2546393e-08 -3.273718e-08 -2.5259928e-08 -379.64379 0 Loop time of 7.94012 on 1 procs for 835 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 = -379.641099139 -379.643786545 -379.643786545 Force two-norm initial, final = 0.777351 5.32391e-11 Force max component initial, final = 0.62297 3.75348e-11 Final line search alpha, max atom move = 1 3.75348e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4579 | 6.4579 | 6.4579 | 0.0 | 81.33 Neigh | 0.81868 | 0.81868 | 0.81868 | 0.0 | 10.31 Comm | 0.26809 | 0.26809 | 0.26809 | 0.0 | 3.38 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Modify | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 0.02 Other | | 0.3931 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 174 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905204 -379.70925 -379.70925 -43.871778 -164.1851 553.45449 -520.88473 -379.70925 0 905300 -379.71054 -379.71054 -5.9076595 -21.449471 -4.2463963 7.972889 -379.71054 0 905400 -379.71056 -379.71056 -2.9101414 -0.22174079 -5.2388265 -3.2698569 -379.71056 0 905500 -379.71056 -379.71056 0.029267423 0.11858098 0.59704527 -0.62782399 -379.71056 0 905600 -379.71056 -379.71056 -0.00029621487 -0.002725653 0.0045537489 -0.0027167405 -379.71056 0 905617 -379.71056 -379.71056 -0.0048449791 0.01073121 -0.027490065 0.0022239178 -379.71056 0 Loop time of 4.08682 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 = -379.709251521 -379.710564468 -379.710564468 Force two-norm initial, final = 0.707212 2.70622e-05 Force max component initial, final = 0.488245 2.42435e-05 Final line search alpha, max atom move = 1 2.42435e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8336 | 2.8336 | 2.8336 | 0.0 | 69.34 Neigh | 0.62577 | 0.62577 | 0.62577 | 0.0 | 15.31 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 3.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.017174 | 0.017174 | 0.017174 | 0.0 | 0.42 Other | | 0.4611 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 128 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 : 905617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905617 -379.74228 -379.74228 87.499117 -230.7771 524.42015 -31.145698 -379.74228 0 905700 -379.74252 -379.74252 -1.9053409 -5.8977921 1.0631795 -0.8814102 -379.74252 0 905800 -379.74252 -379.74252 -0.08827441 0.46780246 0.92747976 -1.6601054 -379.74252 0 905900 -379.74252 -379.74252 0.027997095 0.3893281 0.17475066 -0.48008748 -379.74252 0 906000 -379.74252 -379.74252 -0.027854559 -0.011178202 -0.034840781 -0.037544693 -379.74252 0 906051 -379.74252 -379.74252 -0.00043474917 -0.00090102927 0.00082381481 -0.0012270331 -379.74252 0 Loop time of 3.75402 on 1 procs for 434 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 = -379.742282153 -379.742523245 -379.742523245 Force two-norm initial, final = 0.512035 4.10449e-06 Force max component initial, final = 0.462598 1.08248e-06 Final line search alpha, max atom move = 1 1.08248e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9649 | 2.9649 | 2.9649 | 0.0 | 78.98 Neigh | 0.12475 | 0.12475 | 0.12475 | 0.0 | 3.32 Comm | 0.20371 | 0.20371 | 0.20371 | 0.0 | 5.43 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.02 Other | | 0.4595 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 906051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906051 -379.7448 -379.7448 18.119258 -480.07971 542.03256 -7.5950828 -379.7448 0 906100 -379.74494 -379.74494 -0.038420846 -0.35608243 -0.29087907 0.53169896 -379.74494 0 906200 -379.74494 -379.74494 0.077209759 0.25432632 0.2673325 -0.29002954 -379.74494 0 906300 -379.74494 -379.74494 0.13206178 0.20197556 0.080590574 0.1136192 -379.74494 0 906400 -379.74494 -379.74494 0.25505427 0.4590544 0.14617556 0.15993285 -379.74494 0 906500 -379.74494 -379.74494 -0.028626533 -0.039996719 -0.03713785 -0.0087450302 -379.74494 0 906600 -379.74494 -379.74494 -0.0014029565 0.00099046883 -0.0025935797 -0.0026057588 -379.74494 0 906700 -379.74494 -379.74494 2.4534509e-05 0.00014547096 -3.3170064e-05 -3.8697371e-05 -379.74494 0 906800 -379.74494 -379.74494 3.3176996e-06 2.2112961e-05 -1.2615124e-05 4.5526169e-07 -379.74494 0 906833 -379.74494 -379.74494 -9.3290081e-09 -3.5459263e-08 2.5055625e-08 -1.7583386e-08 -379.74494 0 Loop time of 6.58795 on 1 procs for 782 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 = -379.744800169 -379.744938446 -379.744938446 Force two-norm initial, final = 0.63894 4.39121e-11 Force max component initial, final = 0.478164 3.12903e-11 Final line search alpha, max atom move = 1 3.12903e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5602 | 5.5602 | 5.5602 | 0.0 | 84.40 Neigh | 0.054976 | 0.054976 | 0.054976 | 0.0 | 0.83 Comm | 0.33894 | 0.33894 | 0.33894 | 0.0 | 5.14 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.03 Other | | 0.6318 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906833 -379.72206 -379.72206 -104.02867 -772.69953 501.7104 -41.096891 -379.72206 0 906900 -379.72234 -379.72234 -2.4434798 -2.4545947 -1.6247897 -3.2510551 -379.72234 0 907000 -379.72234 -379.72234 -0.51076078 0.046518356 -0.34071655 -1.2380841 -379.72234 0 907100 -379.72234 -379.72234 -0.040935186 0.17975241 0.41232339 -0.71488136 -379.72234 0 907200 -379.72234 -379.72234 -0.0089496383 0.051539461 -0.021253224 -0.057135152 -379.72234 0 907300 -379.72234 -379.72234 -0.00097996999 0.0053715173 -0.0014814361 -0.0068299911 -379.72234 0 907374 -379.72234 -379.72234 -0.0013090328 -0.011079255 0.0061936658 0.00095849083 -379.72234 0 Loop time of 4.62163 on 1 procs for 541 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 = -379.722055484 -379.722344655 -379.722344655 Force two-norm initial, final = 0.815468 1.12878e-05 Force max component initial, final = 0.681661 9.77707e-06 Final line search alpha, max atom move = 1 9.77707e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1676 | 4.1676 | 4.1676 | 0.0 | 90.18 Neigh | 0.080301 | 0.080301 | 0.080301 | 0.0 | 1.74 Comm | 0.18047 | 0.18047 | 0.18047 | 0.0 | 3.90 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.02 Other | | 0.1919 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907374 -379.67992 -379.67992 51.81871 -726.70271 520.67492 361.48391 -379.67992 0 907400 -379.68052 -379.68052 -61.711947 -164.84042 33.382598 -53.678019 -379.68052 0 907500 -379.68059 -379.68059 0.64228783 1.4593836 0.65253473 -0.18505485 -379.68059 0 907600 -379.68059 -379.68059 -0.031353168 -0.23065739 -0.78214281 0.91874069 -379.68059 0 907700 -379.68059 -379.68059 -0.029935544 0.080523659 0.041416118 -0.21174641 -379.68059 0 907800 -379.68059 -379.68059 0.00022433025 0.00021884479 0.0009527966 -0.00049865065 -379.68059 0 907900 -379.68059 -379.68059 3.4711097e-06 6.9610768e-06 7.1773231e-07 2.7345199e-06 -379.68059 0 908000 -379.68059 -379.68059 -1.6022886e-08 -5.5933834e-07 3.6217179e-07 1.490979e-07 -379.68059 0 908100 -379.68059 -379.68059 -6.2428717e-08 -5.9215974e-08 -9.4003577e-08 -3.40666e-08 -379.68059 0 908140 -379.68059 -379.68059 -1.2155398e-09 1.7705099e-08 -8.332424e-09 -1.3019295e-08 -379.68059 0 Loop time of 6.891 on 1 procs for 766 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 = -379.679915602 -379.680588739 -379.680588739 Force two-norm initial, final = 0.857613 2.34445e-11 Force max component initial, final = 0.641034 1.56246e-11 Final line search alpha, max atom move = 1 1.56246e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5629 | 5.5629 | 5.5629 | 0.0 | 80.73 Neigh | 0.24689 | 0.24689 | 0.24689 | 0.0 | 3.58 Comm | 0.27287 | 0.27287 | 0.27287 | 0.0 | 3.96 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.26 Other | | 0.7902 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908140 -379.62869 -379.62869 -120.48946 -771.0311 397.20137 12.361358 -379.62869 0 908200 -379.62922 -379.62922 0.083669421 -1.6930807 0.089753527 1.8543354 -379.62922 0 908300 -379.62922 -379.62922 -0.52263068 -0.27295251 0.39136899 -1.6863085 -379.62922 0 908400 -379.62922 -379.62922 0.24933061 0.074264894 0.22445228 0.44927465 -379.62922 0 908500 -379.62922 -379.62922 0.017161136 0.018926047 0.0153527 0.017204662 -379.62922 0 908555 -379.62922 -379.62922 -0.0037126668 -0.044245449 0.045902987 -0.012795539 -379.62922 0 Loop time of 3.55434 on 1 procs for 415 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 = -379.628685286 -379.629220632 -379.629220632 Force two-norm initial, final = 0.774335 5.829e-05 Force max component initial, final = 0.680163 4.04789e-05 Final line search alpha, max atom move = 1 4.04789e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1935 | 3.1935 | 3.1935 | 0.0 | 89.85 Neigh | 0.063111 | 0.063111 | 0.063111 | 0.0 | 1.78 Comm | 0.038536 | 0.038536 | 0.038536 | 0.0 | 1.08 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.02 Other | | 0.2581 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 908555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908555 -379.57587 -379.57587 48.423168 -627.07946 368.39369 403.95528 -379.57587 0 908600 -379.57661 -379.57661 -30.238576 2.8447905 -68.735393 -24.825127 -379.57661 0 908700 -379.57666 -379.57666 1.2108977 1.4497638 -0.24813938 2.4310686 -379.57666 0 908800 -379.57666 -379.57666 -0.047853561 -0.071244928 1.3272521 -1.3995678 -379.57666 0 908900 -379.57666 -379.57666 -0.021388965 0.14351219 -0.12704465 -0.080634433 -379.57666 0 909000 -379.57666 -379.57666 -0.0009295219 -0.0024677463 -0.0051149798 0.0047941604 -379.57666 0 909023 -379.57666 -379.57666 0.00081312367 -0.012842016 0.013408718 0.0018726698 -379.57666 0 Loop time of 4.34821 on 1 procs for 468 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 = -379.57587065 -379.576663018 -379.576663018 Force two-norm initial, final = 0.746276 1.67102e-05 Force max component initial, final = 0.553128 1.18256e-05 Final line search alpha, max atom move = 1 1.18256e-05 Iterations, force evaluations = 468 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4448 | 3.4448 | 3.4448 | 0.0 | 79.22 Neigh | 0.34918 | 0.34918 | 0.34918 | 0.0 | 8.03 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 2.65 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.02 Other | | 0.4376 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 909023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909023 -379.52854 -379.52854 39.800776 -438.39041 323.60597 234.18677 -379.52854 0 909100 -379.52915 -379.52915 8.2131102 11.072634 12.056963 1.5097337 -379.52915 0 909200 -379.52917 -379.52917 0.097765584 -2.4063478 1.8567292 0.84291534 -379.52917 0 909300 -379.52917 -379.52917 0.44067782 0.65768776 0.68299505 -0.018649355 -379.52917 0 909400 -379.52917 -379.52917 0.0066348051 -0.0062498016 -0.0042673926 0.030421609 -379.52917 0 909500 -379.52917 -379.52917 0.00095585248 0.0011998599 0.00081871371 0.00084898387 -379.52917 0 909600 -379.52917 -379.52917 9.4348123e-08 -1.7069059e-07 -1.0621565e-06 1.5158915e-06 -379.52917 0 909672 -379.52917 -379.52917 2.5593719e-08 7.3167235e-08 8.6008305e-08 -8.2394382e-08 -379.52917 0 Loop time of 5.79879 on 1 procs for 649 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 = -379.528539315 -379.529172335 -379.529172335 Force two-norm initial, final = 0.537251 1.25497e-10 Force max component initial, final = 0.386706 7.58635e-11 Final line search alpha, max atom move = 1 7.58635e-11 Iterations, force evaluations = 649 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8033 | 4.8033 | 4.8033 | 0.0 | 82.83 Neigh | 0.27444 | 0.27444 | 0.27444 | 0.0 | 4.73 Comm | 0.186 | 0.186 | 0.186 | 0.0 | 3.21 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.017639 | 0.017639 | 0.017639 | 0.0 | 0.30 Other | | 0.5172 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 909672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909672 -379.49236 -379.49236 18.847709 -313.54493 230.71586 139.3722 -379.49236 0 909700 -379.49266 -379.49266 12.199711 0.77131882 5.7650958 30.062717 -379.49266 0 909800 -379.49268 -379.49268 -0.49620862 -0.81634202 -1.1838781 0.51159429 -379.49268 0 909900 -379.49268 -379.49268 -0.36025994 -1.0373453 1.6803581 -1.7237926 -379.49268 0 910000 -379.49268 -379.49268 0.79114534 0.95052247 -0.24444168 1.6673552 -379.49268 0 910100 -379.49268 -379.49268 0.09488682 0.26203993 -0.016871594 0.039492129 -379.49268 0 910196 -379.49268 -379.49268 -0.018783511 0.0059778652 -0.044770722 -0.017557677 -379.49268 0 Loop time of 4.73674 on 1 procs for 524 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 = -379.492364431 -379.492678898 -379.492678898 Force two-norm initial, final = 0.376815 4.87173e-05 Force max component initial, final = 0.276603 3.9492e-05 Final line search alpha, max atom move = 1 3.9492e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8174 | 3.8174 | 3.8174 | 0.0 | 80.59 Neigh | 0.21372 | 0.21372 | 0.21372 | 0.0 | 4.51 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 2.40 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.03 Other | | 0.5904 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 910196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910196 -379.46942 -379.46942 -5.1177135 -301.55908 143.31775 142.88819 -379.46942 0 910200 -379.46947 -379.46947 -99.715376 -120.98667 16.234834 -194.39429 -379.46947 0 910300 -379.46957 -379.46957 0.7775495 1.1652897 0.83609905 0.33125971 -379.46957 0 910400 -379.46957 -379.46957 -0.25035263 0.051545537 -0.42263204 -0.37997138 -379.46957 0 910500 -379.46957 -379.46957 -0.17214092 0.1402917 -0.34646077 -0.3102537 -379.46957 0 910600 -379.46957 -379.46957 -0.0017870509 0.019602843 0.0088240329 -0.033788029 -379.46957 0 910700 -379.46957 -379.46957 -0.00061299648 -0.00095917154 -0.0015968146 0.00071699665 -379.46957 0 910800 -379.46957 -379.46957 -4.2150418e-07 1.8202904e-06 -7.5021383e-06 4.4173354e-06 -379.46957 0 910900 -379.46957 -379.46957 -7.9817823e-09 1.1775066e-07 -1.9808136e-07 5.6385353e-08 -379.46957 0 911000 -379.46957 -379.46957 5.8647738e-09 1.978951e-08 1.8805205e-09 -4.0757087e-09 -379.46957 0 911063 -379.46957 -379.46957 1.8731597e-10 -1.4152276e-09 -4.3265617e-09 6.3037372e-09 -379.46957 0 Loop time of 7.48809 on 1 procs for 867 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 = -379.46942228 -379.469570144 -379.469570144 Force two-norm initial, final = 0.32585 7.61512e-12 Force max component initial, final = 0.266034 5.56082e-12 Final line search alpha, max atom move = 1 5.56082e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.526 | 6.526 | 6.526 | 0.0 | 87.15 Neigh | 0.0659 | 0.0659 | 0.0659 | 0.0 | 0.88 Comm | 0.17902 | 0.17902 | 0.17902 | 0.0 | 2.39 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Modify | 0.0020745 | 0.0020745 | 0.0020745 | 0.0 | 0.03 Other | | 0.7147 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 911063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911063 -379.46286 -379.46286 11.682858 -63.407511 43.580262 54.875821 -379.46286 0 911100 -379.46288 -379.46288 -2.8930875 -20.996705 4.5239354 7.7935074 -379.46288 0 911200 -379.46288 -379.46288 0.034553071 -0.11086969 -0.67061076 0.88513966 -379.46288 0 911300 -379.46288 -379.46288 0.19400325 -0.24129091 0.36861352 0.45468715 -379.46288 0 911400 -379.46288 -379.46288 0.029616563 0.14791771 0.049437657 -0.10850568 -379.46288 0 911500 -379.46288 -379.46288 -3.5041425e-05 -2.9846436e-07 -4.5914914e-05 -5.8910895e-05 -379.46288 0 911600 -379.46288 -379.46288 6.776832e-07 1.8151814e-05 -1.537571e-05 -7.4305479e-07 -379.46288 0 911700 -379.46288 -379.46288 -2.5822707e-09 9.0011812e-09 -2.1197616e-08 4.4496227e-09 -379.46288 0 911704 -379.46288 -379.46288 -1.52041e-08 -2.3410863e-08 -7.6411183e-08 5.4209745e-08 -379.46288 0 Loop time of 5.57905 on 1 procs for 641 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 = -379.462859892 -379.462881094 -379.462881094 Force two-norm initial, final = 0.0864349 8.78036e-11 Force max component initial, final = 0.0559378 6.74089e-11 Final line search alpha, max atom move = 1 6.74089e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9213 | 4.9213 | 4.9213 | 0.0 | 88.21 Neigh | 0.067554 | 0.067554 | 0.067554 | 0.0 | 1.21 Comm | 0.21954 | 0.21954 | 0.21954 | 0.0 | 3.94 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.017802 | 0.017802 | 0.017802 | 0.0 | 0.32 Other | | 0.3526 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911704 -379.47349 -379.47349 -68.382003 3.4729089 -56.52322 -152.0957 -379.47349 0 911800 -379.47354 -379.47354 0.43797966 0.58374059 0.42539472 0.30480367 -379.47354 0 911900 -379.47354 -379.47354 -0.11482603 -0.11265617 -0.1091274 -0.12269452 -379.47354 0 912000 -379.47354 -379.47354 -0.009921269 -0.0036187162 -0.017478139 -0.0086669518 -379.47354 0 912092 -379.47354 -379.47354 -3.3980513e-08 5.2379057e-06 -3.4350931e-06 -1.9047541e-06 -379.47354 0 Loop time of 3.446 on 1 procs for 388 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 = -379.473491079 -379.473543332 -379.473543332 Force two-norm initial, final = 0.146352 1.39069e-08 Force max component initial, final = 0.134179 4.62063e-09 Final line search alpha, max atom move = 1 4.62063e-09 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9855 | 2.9855 | 2.9855 | 0.0 | 86.64 Neigh | 0.14191 | 0.14191 | 0.14191 | 0.0 | 4.12 Comm | 0.072946 | 0.072946 | 0.072946 | 0.0 | 2.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.017156 | 0.017156 | 0.017156 | 0.0 | 0.50 Other | | 0.2283 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 912092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912092 -379.49933 -379.49933 -47.870865 243.8713 -154.93049 -232.5534 -379.49933 0 912100 -379.49946 -379.49946 1.9823782 -10.331786 31.5977 -15.318779 -379.49946 0 912200 -379.49953 -379.49953 2.22849 8.2261609 -3.3564479 1.815757 -379.49953 0 912300 -379.49953 -379.49953 -0.2456875 1.3163835 -0.19057136 -1.8628747 -379.49953 0 912400 -379.49953 -379.49953 0.53459435 0.35584429 0.59413969 0.65379907 -379.49953 0 912500 -379.49953 -379.49953 -0.05996546 -0.077217366 -0.052008429 -0.050670584 -379.49953 0 912600 -379.49953 -379.49953 -0.0054994164 -0.0048933304 -0.0075091574 -0.0040957615 -379.49953 0 912700 -379.49953 -379.49953 -0.00015932088 -0.00066558805 -0.00017514806 0.00036277346 -379.49953 0 912705 -379.49953 -379.49953 0.00011935127 0.00026575936 -0.00020878088 0.00030107534 -379.49953 0 Loop time of 5.33453 on 1 procs for 613 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 = -379.499328506 -379.499526407 -379.499526407 Force two-norm initial, final = 0.333816 4.42058e-07 Force max component initial, final = 0.215133 2.65608e-07 Final line search alpha, max atom move = 1 2.65608e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6529 | 4.6529 | 4.6529 | 0.0 | 87.22 Neigh | 0.087126 | 0.087126 | 0.087126 | 0.0 | 1.63 Comm | 0.21623 | 0.21623 | 0.21623 | 0.0 | 4.05 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.03 Other | | 0.3766 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 912705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912705 -379.53822 -379.53822 -94.378202 321.99142 -249.71145 -355.41457 -379.53822 0 912800 -379.53868 -379.53868 -3.1509947 -5.218613 -2.0423663 -2.1920048 -379.53868 0 912900 -379.53869 -379.53869 0.020375124 0.1769439 -0.67705019 0.56123167 -379.53869 0 913000 -379.53869 -379.53869 0.081664393 0.11081375 0.061956163 0.072223265 -379.53869 0 913100 -379.53869 -379.53869 -0.0013473381 -0.00093124679 -0.0017446241 -0.0013661435 -379.53869 0 913200 -379.53869 -379.53869 -6.5029063e-07 -1.4215353e-06 -1.1766023e-06 6.4726568e-07 -379.53869 0 913242 -379.53869 -379.53869 1.4263191e-09 1.7597351e-09 4.9372349e-09 -2.4180128e-09 -379.53869 0 Loop time of 4.8782 on 1 procs for 537 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 = -379.538218327 -379.538686752 -379.538686752 Force two-norm initial, final = 0.487924 1.21476e-11 Force max component initial, final = 0.313519 4.3554e-12 Final line search alpha, max atom move = 1 4.3554e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9148 | 3.9148 | 3.9148 | 0.0 | 80.25 Neigh | 0.29902 | 0.29902 | 0.29902 | 0.0 | 6.13 Comm | 0.13146 | 0.13146 | 0.13146 | 0.0 | 2.69 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.03 Other | | 0.5315 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913242 -379.58742 -379.58742 -112.73435 438.68383 -338.80332 -438.08354 -379.58742 0 913300 -379.58813 -379.58813 6.480594 3.9414918 0.28934553 15.210945 -379.58813 0 913400 -379.58816 -379.58816 0.44703029 0.9524968 0.47150366 -0.082909596 -379.58816 0 913500 -379.58816 -379.58816 -0.11894463 -0.095849977 -0.16997656 -0.091007347 -379.58816 0 913600 -379.58816 -379.58816 0.00023013018 -0.0011752029 0.015715829 -0.013850236 -379.58816 0 913678 -379.58816 -379.58816 0.00012733932 7.7845242e-05 0.00017160202 0.0001325707 -379.58816 0 Loop time of 4.06099 on 1 procs for 436 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 = -379.587424899 -379.588162215 -379.588162215 Force two-norm initial, final = 0.636151 2.0407e-07 Force max component initial, final = 0.386944 1.51373e-07 Final line search alpha, max atom move = 1 1.51373e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3842 | 3.3842 | 3.3842 | 0.0 | 83.33 Neigh | 0.32654 | 0.32654 | 0.32654 | 0.0 | 8.04 Comm | 0.081312 | 0.081312 | 0.081312 | 0.0 | 2.00 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.02 Other | | 0.2678 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 913678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913678 -379.64067 -379.64067 -94.361611 601.61209 -419.40081 -465.29611 -379.64067 0 913700 -379.64147 -379.64147 -81.708237 -120.78338 -142.91392 18.57259 -379.64147 0 913800 -379.64157 -379.64157 7.6741572 12.767809 8.7511097 1.5035525 -379.64157 0 913900 -379.64157 -379.64157 -0.97020806 -1.6992525 -1.1050798 -0.10629195 -379.64157 0 914000 -379.64157 -379.64157 0.72655578 0.5118371 0.79625809 0.87157214 -379.64157 0 914100 -379.64157 -379.64157 -0.03098711 0.0079426032 0.0097283858 -0.11063232 -379.64157 0 914200 -379.64157 -379.64157 -0.00059383612 0.0016145557 -0.0012982895 -0.0020977745 -379.64157 0 914300 -379.64157 -379.64157 -4.2938512e-07 5.3760898e-07 -1.2245342e-06 -6.0123014e-07 -379.64157 0 914400 -379.64157 -379.64157 -1.9978081e-07 -2.276675e-07 -2.0755371e-07 -1.6412123e-07 -379.64157 0 914455 -379.64157 -379.64157 -3.8425334e-07 -4.0862741e-07 -6.0363372e-07 -1.4049889e-07 -379.64157 0 Loop time of 6.94179 on 1 procs for 777 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 = -379.640672884 -379.641570616 -379.641570616 Force two-norm initial, final = 0.778226 6.5811e-10 Force max component initial, final = 0.530608 5.32467e-10 Final line search alpha, max atom move = 1 5.32467e-10 Iterations, force evaluations = 777 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9418 | 5.9418 | 5.9418 | 0.0 | 85.59 Neigh | 0.32081 | 0.32081 | 0.32081 | 0.0 | 4.62 Comm | 0.22735 | 0.22735 | 0.22735 | 0.0 | 3.28 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.02 Other | | 0.4498 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914455 -379.69167 -379.69167 -112.91777 637.49015 -483.88847 -492.35498 -379.69167 0 914500 -379.69256 -379.69256 11.554192 16.205525 27.838145 -9.3810953 -379.69256 0 914600 -379.69262 -379.69262 11.41193 23.530533 11.816106 -1.1108481 -379.69262 0 914700 -379.69262 -379.69262 0.42252927 0.62191084 -0.097561776 0.74323875 -379.69262 0 914800 -379.69262 -379.69262 0.096532843 0.12900845 0.21076532 -0.050175241 -379.69262 0 914900 -379.69262 -379.69262 -0.0057640448 -0.0095941139 0.021043508 -0.028741529 -379.69262 0 915000 -379.69262 -379.69262 -1.048012e-05 -5.5872698e-05 4.5547139e-05 -2.1114801e-05 -379.69262 0 915002 -379.69262 -379.69262 -0.00046747855 -0.00013151213 -0.00039186262 -0.00087906091 -379.69262 0 Loop time of 4.96462 on 1 procs for 547 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 = -379.691672114 -379.692621179 -379.692621179 Force two-norm initial, final = 0.839433 8.60013e-07 Force max component initial, final = 0.56221 7.75329e-07 Final line search alpha, max atom move = 1 7.75329e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2173 | 4.2173 | 4.2173 | 0.0 | 84.95 Neigh | 0.33488 | 0.33488 | 0.33488 | 0.0 | 6.75 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 2.98 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.02 Other | | 0.2633 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 66 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 : 915002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915002 -379.73309 -379.73309 -143.21221 595.33557 -565.95592 -459.01627 -379.73309 0 915100 -379.73386 -379.73386 27.133991 26.59293 26.490056 28.318989 -379.73386 0 915200 -379.73387 -379.73387 -1.0233278 -2.7867042 -1.686834 1.403555 -379.73387 0 915300 -379.73387 -379.73387 0.76723501 0.55078241 1.5592631 0.19165948 -379.73387 0 915400 -379.73387 -379.73387 0.027228489 -0.18409939 0.32316097 -0.057376118 -379.73387 0 915500 -379.73387 -379.73387 -0.03449855 -0.022649845 -0.042351795 -0.03849401 -379.73387 0 915600 -379.73387 -379.73387 -0.00051198246 -0.0039582578 -0.0010784531 0.0035007634 -379.73387 0 915700 -379.73387 -379.73387 9.9838804e-05 8.3967753e-05 0.0001150162 0.00010053246 -379.73387 0 915800 -379.73387 -379.73387 -1.1497749e-08 -1.3405326e-08 -1.0084231e-08 -1.1003691e-08 -379.73387 0 915882 -379.73387 -379.73387 3.8694925e-09 1.9433582e-09 6.5060914e-09 3.1590281e-09 -379.73387 0 Loop time of 8.35345 on 1 procs for 880 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 = -379.733085193 -379.733872774 -379.733872774 Force two-norm initial, final = 0.83737 7.40697e-12 Force max component initial, final = 0.524987 5.73836e-12 Final line search alpha, max atom move = 1 5.73836e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1021 | 7.1021 | 7.1021 | 0.0 | 85.02 Neigh | 0.7226 | 0.7226 | 0.7226 | 0.0 | 8.65 Comm | 0.20667 | 0.20667 | 0.20667 | 0.0 | 2.47 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.018187 | 0.018187 | 0.018187 | 0.0 | 0.22 Other | | 0.3035 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 184 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915882 -379.75506 -379.75506 -60.269649 646.65536 -588.21223 -239.25208 -379.75506 0 915900 -379.75541 -379.75541 34.408828 71.421866 31.159554 0.64506479 -379.75541 0 916000 -379.75545 -379.75545 6.2405123 12.31866 12.731229 -6.3283524 -379.75545 0 916100 -379.75546 -379.75546 -2.5940198 -2.690754 -2.8190861 -2.2722194 -379.75546 0 916200 -379.75546 -379.75546 -0.24642757 0.40343786 1.4287615 -2.571482 -379.75546 0 916300 -379.75546 -379.75546 1.0166606 -0.61834095 -0.2555029 3.9238257 -379.75546 0 916400 -379.75546 -379.75546 0.61142771 1.0555512 0.37111063 0.40762135 -379.75546 0 916500 -379.75546 -379.75546 -0.066272286 0.0045776819 -0.018388925 -0.18500562 -379.75546 0 916600 -379.75546 -379.75546 0.060618203 0.034697224 0.067608541 0.079548843 -379.75546 0 916700 -379.75546 -379.75546 -0.0026593838 -0.0052551479 0.0027379273 -0.005460931 -379.75546 0 916800 -379.75546 -379.75546 -0.00059101434 -0.00045979912 -0.00040823197 -0.00090501192 -379.75546 0 916900 -379.75546 -379.75546 -3.1203098e-05 -0.00010553808 1.8227045e-05 -6.2982613e-06 -379.75546 0 916956 -379.75546 -379.75546 -1.6018114e-06 -3.9838651e-07 -2.8041131e-06 -1.6029346e-06 -379.75546 0 Loop time of 9.85216 on 1 procs for 1074 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 = -379.755059705 -379.755457525 -379.755457525 Force two-norm initial, final = 0.801662 3.48231e-09 Force max component initial, final = 0.570181 2.4732e-09 Final line search alpha, max atom move = 1 2.4732e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9773 | 7.9773 | 7.9773 | 0.0 | 80.97 Neigh | 0.6835 | 0.6835 | 0.6835 | 0.0 | 6.94 Comm | 0.27898 | 0.27898 | 0.27898 | 0.0 | 2.83 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.19 Other | | 0.8933 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 152 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 : 916956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916956 -379.75064 -379.75064 31.941127 583.1818 -579.09156 91.733141 -379.75064 0 917000 -379.75087 -379.75087 -9.849999 -14.829569 -2.8638816 -11.856546 -379.75087 0 917100 -379.75089 -379.75089 -0.080930897 0.63197711 -1.086593 0.21182323 -379.75089 0 917200 -379.75089 -379.75089 0.17956643 0.59098998 -0.028659639 -0.023631051 -379.75089 0 917300 -379.75089 -379.75089 -0.5918464 -0.5523232 -0.54027278 -0.68294321 -379.75089 0 917400 -379.75089 -379.75089 0.0072649964 -0.016041941 -0.00041500208 0.038251933 -379.75089 0 917491 -379.75089 -379.75089 -0.042689572 -0.012001575 -0.040297514 -0.075769627 -379.75089 0 Loop time of 4.77781 on 1 procs for 535 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 = -379.750635881 -379.750888664 -379.750888664 Force two-norm initial, final = 0.729737 9.54123e-05 Force max component initial, final = 0.51419 6.68041e-05 Final line search alpha, max atom move = 1 6.68041e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1037 | 4.1037 | 4.1037 | 0.0 | 85.89 Neigh | 0.20057 | 0.20057 | 0.20057 | 0.0 | 4.20 Comm | 0.064552 | 0.064552 | 0.064552 | 0.0 | 1.35 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.03 Other | | 0.4076 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917491 -379.71185 -379.71185 116.66025 488.04519 -575.60565 437.5412 -379.71185 0 917500 -379.71233 -379.71233 128.8585 161.79639 105.25564 119.52348 -379.71233 0 917600 -379.71258 -379.71258 17.17159 10.607414 25.027967 15.879389 -379.71258 0 917700 -379.71259 -379.71259 -2.7540968 -2.0762863 -2.3152017 -3.8708023 -379.71259 0 917800 -379.71259 -379.71259 0.84682544 0.47193582 -0.30171655 2.370257 -379.71259 0 917900 -379.71259 -379.71259 0.042989301 -0.053939734 -0.046294746 0.22920238 -379.71259 0 918000 -379.71259 -379.71259 0.040526541 -0.0010198511 -0.071424266 0.19402374 -379.71259 0 918100 -379.71259 -379.71259 -0.080453346 -0.12843587 -0.095564757 -0.017359412 -379.71259 0 918200 -379.71259 -379.71259 0.012466942 -0.082414872 0.087769902 0.032045795 -379.71259 0 918300 -379.71259 -379.71259 7.5900124e-05 8.5296106e-05 7.6986219e-05 6.5418046e-05 -379.71259 0 Loop time of 7.51289 on 1 procs for 809 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 = -379.711846505 -379.712589701 -379.712589701 Force two-norm initial, final = 0.77685 1.17081e-07 Force max component initial, final = 0.507505 7.51959e-08 Final line search alpha, max atom move = 1 7.51959e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9137 | 5.9137 | 5.9137 | 0.0 | 78.71 Neigh | 0.66883 | 0.66883 | 0.66883 | 0.0 | 8.90 Comm | 0.29681 | 0.29681 | 0.29681 | 0.0 | 3.95 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.24 Other | | 0.615 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 134 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 : 918300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918300 -379.6364 -379.6364 135.36882 295.14947 -557.03704 667.99404 -379.6364 0 918400 -379.63816 -379.63816 -25.127769 -39.481408 -45.199414 9.2975145 -379.63816 0 918500 -379.63819 -379.63819 0.74535066 -0.32260913 1.7900189 0.76864223 -379.63819 0 918600 -379.63819 -379.63819 -0.15756082 -0.41610767 0.40503966 -0.46161447 -379.63819 0 918700 -379.63819 -379.63819 0.15529722 0.061254043 0.30604359 0.098594012 -379.63819 0 918800 -379.63819 -379.63819 0.0034407773 -0.043929885 0.041926989 0.012325228 -379.63819 0 918837 -379.63819 -379.63819 -0.0031937031 -0.0039480756 -0.004089409 -0.0015436247 -379.63819 0 Loop time of 5.31233 on 1 procs for 537 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 = -379.636401577 -379.63819497 -379.63819497 Force two-norm initial, final = 0.834342 6.73433e-06 Force max component initial, final = 0.589034 3.60754e-06 Final line search alpha, max atom move = 1 3.60754e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0887 | 4.0887 | 4.0887 | 0.0 | 76.97 Neigh | 0.86345 | 0.86345 | 0.86345 | 0.0 | 16.25 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 2.14 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.02 Other | | 0.2449 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 178 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918837 -379.52461 -379.52461 204.32966 117.12912 -500.3509 996.21075 -379.52461 0 918900 -379.52791 -379.52791 -34.421863 -43.781686 -58.750143 -0.73375865 -379.52791 0 919000 -379.52809 -379.52809 -1.1755108 -1.9453194 10.449642 -12.030855 -379.52809 0 919100 -379.5281 -379.5281 -1.5474699 -3.5238023 1.5033652 -2.6219726 -379.5281 0 919200 -379.5281 -379.5281 0.029238185 0.038161631 0.028440077 0.021112846 -379.5281 0 919300 -379.5281 -379.5281 0.0012600187 0.0050245134 0.018649174 -0.019893631 -379.5281 0 919337 -379.5281 -379.5281 -0.016301271 -0.023157838 -0.011805161 -0.013940815 -379.5281 0 Loop time of 4.85809 on 1 procs for 500 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 = -379.524614141 -379.52809538 -379.52809538 Force two-norm initial, final = 1.03167 2.79524e-05 Force max component initial, final = 0.878574 2.04266e-05 Final line search alpha, max atom move = 1 2.04266e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6644 | 3.6644 | 3.6644 | 0.0 | 75.43 Neigh | 0.58765 | 0.58765 | 0.58765 | 0.0 | 12.10 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 2.81 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.017319 | 0.017319 | 0.017319 | 0.0 | 0.36 Other | | 0.4519 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 132 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 : 919337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919337 -379.38165 -379.38165 290.935 -55.522949 -371.20219 1299.5301 -379.38165 0 919400 -379.38708 -379.38708 73.650112 60.426347 78.638471 81.88552 -379.38708 0 919500 -379.38725 -379.38725 5.6096965 5.31139 6.3712596 5.1464399 -379.38725 0 919600 -379.38725 -379.38725 2.4094589 2.6526476 2.7766205 1.7991085 -379.38725 0 919700 -379.38725 -379.38725 0.0023789093 0.027759664 -0.023528069 0.0029051325 -379.38725 0 919800 -379.38725 -379.38725 0.014898994 0.012047252 0.0021297045 0.030520027 -379.38725 0 919900 -379.38725 -379.38725 0.00018376658 0.00019346565 0.00019230111 0.00016553299 -379.38725 0 920000 -379.38725 -379.38725 1.9267778e-07 3.8022225e-06 -2.1745511e-06 -1.0496381e-06 -379.38725 0 920100 -379.38725 -379.38725 2.5203576e-08 2.9617321e-08 2.2421516e-08 2.3571891e-08 -379.38725 0 920152 -379.38725 -379.38725 -3.8850963e-09 -4.4541631e-10 3.3061244e-09 -1.4515997e-08 -379.38725 0 Loop time of 7.53139 on 1 procs for 815 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 = -379.381654546 -379.387250178 -379.387250178 Force two-norm initial, final = 1.25202 1.38681e-11 Force max component initial, final = 1.14628 1.28013e-11 Final line search alpha, max atom move = 1 1.28013e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0911 | 6.0911 | 6.0911 | 0.0 | 80.88 Neigh | 0.58026 | 0.58026 | 0.58026 | 0.0 | 7.70 Comm | 0.23595 | 0.23595 | 0.23595 | 0.0 | 3.13 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.02 Other | | 0.6219 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 131 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 : 920152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920152 -379.21681 -379.21681 314.97309 -214.77001 -362.15059 1521.8399 -379.21681 0 920200 -379.22388 -379.22388 188.78179 243.14436 105.41843 217.78258 -379.22388 0 920300 -379.22416 -379.22416 0.98766304 -2.7952328 4.5112719 1.24695 -379.22416 0 920400 -379.22416 -379.22416 -2.3997018 -6.4263046 1.239114 -2.0119148 -379.22416 0 920500 -379.22416 -379.22416 -0.049081219 -0.097077322 0.042647463 -0.092813799 -379.22416 0 920600 -379.22416 -379.22416 0.00055335716 -0.00082927655 -0.0024289478 0.0049182958 -379.22416 0 920700 -379.22416 -379.22416 2.299515e-05 7.9135873e-06 3.8507425e-05 2.2564438e-05 -379.22416 0 920774 -379.22416 -379.22416 -1.8878778e-08 -1.8981007e-07 1.5524409e-07 -2.2070348e-08 -379.22416 0 Loop time of 5.91162 on 1 procs for 622 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 = -379.21680569 -379.224162897 -379.224162897 Force two-norm initial, final = 1.46059 3.9688e-10 Force max component initial, final = 1.34268 1.67535e-10 Final line search alpha, max atom move = 1 1.67535e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6617 | 4.6617 | 4.6617 | 0.0 | 78.86 Neigh | 0.61291 | 0.61291 | 0.61291 | 0.0 | 10.37 Comm | 0.13941 | 0.13941 | 0.13941 | 0.0 | 2.36 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.017693 | 0.017693 | 0.017693 | 0.0 | 0.30 Other | | 0.4797 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 126 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 : 920774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920774 -379.04055 -379.04055 437.94825 -298.52167 -250.71818 1863.0846 -379.04055 0 920800 -379.0491 -379.0491 47.929179 47.638691 109.34943 -13.200581 -379.0491 0 920900 -379.04982 -379.04982 186.19709 156.45201 199.43415 202.70512 -379.04982 0 921000 -379.04991 -379.04991 -4.8620646 -7.0679659 -3.4553668 -4.062861 -379.04991 0 921100 -379.04991 -379.04991 0.5745047 2.8981456 -0.082867496 -1.091764 -379.04991 0 921200 -379.04991 -379.04991 -0.39858352 2.1983185 -1.720309 -1.67376 -379.04991 0 921300 -379.04991 -379.04991 -0.30592346 0.21490355 -0.69589253 -0.4367814 -379.04991 0 921400 -379.04991 -379.04991 -0.10653489 -0.19890104 0.26047362 -0.38117726 -379.04991 0 921500 -379.04991 -379.04991 -0.085161976 -0.10008044 -0.025069014 -0.13033647 -379.04991 0 921600 -379.04991 -379.04991 -0.013908962 -0.012764108 -0.012357617 -0.016605161 -379.04991 0 921700 -379.04991 -379.04991 -3.8263248e-05 -2.4568581e-05 -9.1289689e-05 1.0685263e-06 -379.04991 0 921800 -379.04991 -379.04991 -6.0281182e-07 -3.5905998e-07 -3.3481572e-07 -1.1145598e-06 -379.04991 0 921892 -379.04991 -379.04991 2.7095741e-09 5.793107e-09 1.3649075e-09 9.7070797e-10 -379.04991 0 Loop time of 10.3141 on 1 procs for 1118 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 = -379.040554173 -379.049914528 -379.049914528 Force two-norm initial, final = 1.74793 6.62583e-12 Force max component initial, final = 1.64418 5.11538e-12 Final line search alpha, max atom move = 1 5.11538e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0938 | 8.0938 | 8.0938 | 0.0 | 78.47 Neigh | 0.64272 | 0.64272 | 0.64272 | 0.0 | 6.23 Comm | 0.42598 | 0.42598 | 0.42598 | 0.0 | 4.13 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.02 Other | | 1.149 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 173 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921892 -378.86542 -378.86542 489.57514 -304.21994 -192.14113 1965.0865 -378.86542 0 921900 -378.87262 -378.87262 -162.03327 -933.07947 124.64629 322.33338 -378.87262 0 922000 -378.87508 -378.87508 -36.844995 -10.019075 -2.6307919 -97.885119 -378.87508 0 922100 -378.87527 -378.87527 -9.478717 0.19951513 -0.50390556 -28.131761 -378.87527 0 922200 -378.87528 -378.87528 1.9324324 2.0315807 1.7093438 2.0563728 -378.87528 0 922300 -378.87529 -378.87529 3.1686925 2.7176511 3.8669838 2.9214426 -378.87529 0 922400 -378.87529 -378.87529 -0.013744488 -0.048611624 -0.034719775 0.042097936 -378.87529 0 922500 -378.87529 -378.87529 -4.7230122e-05 2.6094722e-05 -0.00070575748 0.00053797239 -378.87529 0 922516 -378.87529 -378.87529 0.00014382156 -0.0052009964 0.0021659385 0.0034665226 -378.87529 0 Loop time of 7.36171 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 = -378.865415886 -378.875286078 -378.875286078 Force two-norm initial, final = 1.83186 6.44764e-06 Force max component initial, final = 1.73483 4.5944e-06 Final line search alpha, max atom move = 1 4.5944e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5957 | 4.5957 | 4.5957 | 0.0 | 62.43 Neigh | 1.7294 | 1.7294 | 1.7294 | 0.0 | 23.49 Comm | 0.36469 | 0.36469 | 0.36469 | 0.0 | 4.95 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.25 Other | | 0.6534 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 424 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922516 -378.69853 -378.69853 382.97876 -393.87477 -181.45003 1724.2611 -378.69853 0 922600 -378.70686 -378.70686 -5.9631954 -6.9048779 -4.0294887 -6.9552196 -378.70686 0 922700 -378.7069 -378.7069 7.7739064 -2.9939846 11.803376 14.512328 -378.7069 0 922800 -378.70691 -378.70691 -0.53812848 1.7950963 -2.7519036 -0.65757812 -378.70691 0 922900 -378.70691 -378.70691 0.41732829 1.8067001 0.8075354 -1.3622506 -378.70691 0 923000 -378.70691 -378.70691 -0.0024696738 0.085570251 -0.037246385 -0.055732888 -378.70691 0 923100 -378.70691 -378.70691 -0.018464165 -0.012076439 -0.013080128 -0.030235928 -378.70691 0 923200 -378.70691 -378.70691 -0.0053667979 0.0088971834 -0.02723866 0.0022410833 -378.70691 0 923300 -378.70691 -378.70691 -6.0006224e-05 -7.5004122e-05 -3.8221696e-05 -6.6792853e-05 -378.70691 0 923400 -378.70691 -378.70691 -9.9639637e-09 -5.1459007e-09 -1.22969e-09 -2.35163e-08 -378.70691 0 923447 -378.70691 -378.70691 6.6322242e-10 9.8212896e-10 -2.0654987e-10 1.2140882e-09 -378.70691 0 Loop time of 8.48793 on 1 procs for 931 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 = -378.698529814 -378.706907709 -378.706907709 Force two-norm initial, final = 1.63944 4.48955e-12 Force max component initial, final = 1.52285 1.17018e-12 Final line search alpha, max atom move = 1 1.17018e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0182 | 7.0182 | 7.0182 | 0.0 | 82.68 Neigh | 0.4886 | 0.4886 | 0.4886 | 0.0 | 5.76 Comm | 0.3027 | 0.3027 | 0.3027 | 0.0 | 3.57 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.002214 | 0.002214 | 0.002214 | 0.0 | 0.03 Other | | 0.6758 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 923447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923447 -378.72901 -378.72901 -43.630141 1.7522047 73.524012 -206.16664 -378.72901 0 923500 -378.72913 -378.72913 6.7225425 3.606687 13.296413 3.2645271 -378.72913 0 923600 -378.72914 -378.72914 0.51641085 1.6837082 -1.129369 0.99489334 -378.72914 0 923700 -378.72914 -378.72914 0.85923482 1.6695181 1.5336289 -0.62544252 -378.72914 0 923800 -378.72914 -378.72914 0.37108789 0.86075176 4.3210926 -4.0685807 -378.72914 0 923900 -378.72914 -378.72914 -0.0068505399 -0.007062844 -0.011728726 -0.0017600501 -378.72914 0 923917 -378.72914 -378.72914 0.00038274481 0.0017022014 0.0019097109 -0.0024636778 -378.72914 0 Loop time of 4.11151 on 1 procs for 470 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.729012792 -378.729139367 -378.729139367 Force two-norm initial, final = 0.20143 7.97209e-06 Force max component initial, final = 0.182147 2.1767e-06 Final line search alpha, max atom move = 1 2.1767e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3554 | 3.3554 | 3.3554 | 0.0 | 81.61 Neigh | 0.088738 | 0.088738 | 0.088738 | 0.0 | 2.16 Comm | 0.17755 | 0.17755 | 0.17755 | 0.0 | 4.32 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.03 Other | | 0.4886 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 923917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923917 -378.56666 -378.56666 359.25257 -458.9356 -74.57705 1611.2703 -378.56666 0 924000 -378.57369 -378.57369 -6.1420958 -34.227259 -23.915417 39.716388 -378.57369 0 924100 -378.5738 -378.5738 -5.4142363 -1.3473131 0.25142618 -15.146822 -378.5738 0 924200 -378.57381 -378.57381 0.91963081 0.66752612 -1.2844201 3.3757865 -378.57381 0 924300 -378.57381 -378.57381 0.27215769 0.74101164 0.018044403 0.057417036 -378.57381 0 924400 -378.57381 -378.57381 0.1303762 -0.23084854 0.691104 -0.069126871 -378.57381 0 924500 -378.57381 -378.57381 0.11154373 0.24662952 0.35948255 -0.27148087 -378.57381 0 924600 -378.57381 -378.57381 0.10300091 0.11502579 0.0093777038 0.18459923 -378.57381 0 924700 -378.57381 -378.57381 0.00067115777 0.0090625693 0.0048681993 -0.011917295 -378.57381 0 924800 -378.57381 -378.57381 3.5125998e-05 0.00021664116 -0.00019278023 8.1517066e-05 -378.57381 0 924862 -378.57381 -378.57381 1.010621e-06 -1.8097584e-05 3.4893142e-05 -1.3763695e-05 -378.57381 0 Loop time of 8.84102 on 1 procs for 945 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 = -378.566661272 -378.573807844 -378.573807844 Force two-norm initial, final = 1.54399 3.72285e-08 Force max component initial, final = 1.42349 3.08346e-08 Final line search alpha, max atom move = 1 3.08346e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2844 | 7.2844 | 7.2844 | 0.0 | 82.39 Neigh | 0.71609 | 0.71609 | 0.71609 | 0.0 | 8.10 Comm | 0.27537 | 0.27537 | 0.27537 | 0.0 | 3.11 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.02 Other | | 0.5626 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 172 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 : 924862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924862 -378.42905 -378.42905 375.13925 -354.37002 -3.1142943 1482.9021 -378.42905 0 924900 -378.43461 -378.43461 -70.110123 4.7158462 -87.920333 -127.12588 -378.43461 0 925000 -378.43495 -378.43495 91.853507 77.593704 72.845796 125.12102 -378.43495 0 925100 -378.43497 -378.43497 2.348614 1.7439909 2.7600536 2.5417974 -378.43497 0 925200 -378.43497 -378.43497 -0.040316436 -0.021664527 0.027651942 -0.12693672 -378.43497 0 925300 -378.43497 -378.43497 -0.0092312418 -0.1322025 0.046265719 0.058243053 -378.43497 0 925400 -378.43497 -378.43497 -0.0078683501 -0.016917868 0.0061027213 -0.012789904 -378.43497 0 925500 -378.43497 -378.43497 0.021010178 0.010248825 0.03281985 0.019961859 -378.43497 0 925600 -378.43497 -378.43497 -0.012045112 0.013272992 -0.0079465932 -0.041461734 -378.43497 0 925640 -378.43497 -378.43497 -9.0529576e-05 0.00015808648 0.00019104618 -0.00062072138 -378.43497 0 Loop time of 7.47647 on 1 procs for 778 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 = -378.429053084 -378.434974422 -378.434974422 Force two-norm initial, final = 1.40412 5.96495e-07 Force max component initial, final = 1.31052 5.48522e-07 Final line search alpha, max atom move = 1 5.48522e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6087 | 5.6087 | 5.6087 | 0.0 | 75.02 Neigh | 0.6976 | 0.6976 | 0.6976 | 0.0 | 9.33 Comm | 0.41888 | 0.41888 | 0.41888 | 0.0 | 5.60 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.24 Other | | 0.733 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 186 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925640 -378.31339 -378.31339 330.21232 -227.49231 -30.601366 1248.7306 -378.31339 0 925700 -378.31761 -378.31761 35.81906 -6.9858594 30.739097 83.703942 -378.31761 0 925800 -378.31779 -378.31779 6.5811726 1.2415489 7.9105971 10.591372 -378.31779 0 925900 -378.31781 -378.31781 0.9906649 -1.1940187 0.85604945 3.3099639 -378.31781 0 926000 -378.31781 -378.31781 0.014741936 0.39416818 0.27883291 -0.62877529 -378.31781 0 926100 -378.31781 -378.31781 -0.021086964 -0.044368252 -0.04679365 0.027901011 -378.31781 0 926200 -378.31781 -378.31781 -0.00078516076 -0.011529926 0.015711782 -0.006537339 -378.31781 0 926300 -378.31781 -378.31781 0.011920403 0.017678007 0.0088427832 0.009240418 -378.31781 0 926400 -378.31781 -378.31781 9.1009516e-06 1.1916966e-05 5.7431144e-06 9.6427741e-06 -378.31781 0 926500 -378.31781 -378.31781 -5.2665454e-08 1.2445938e-07 -1.1478178e-07 -1.6767396e-07 -378.31781 0 926566 -378.31781 -378.31781 4.0208941e-09 -7.8852701e-09 3.4473696e-09 1.6500583e-08 -378.31781 0 Loop time of 8.32632 on 1 procs for 926 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 = -378.313394389 -378.317807246 -378.317807246 Force two-norm initial, final = 1.17276 1.697e-11 Force max component initial, final = 1.10395 1.45872e-11 Final line search alpha, max atom move = 1 1.45872e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4544 | 6.4544 | 6.4544 | 0.0 | 77.52 Neigh | 0.5141 | 0.5141 | 0.5141 | 0.0 | 6.17 Comm | 0.3726 | 0.3726 | 0.3726 | 0.0 | 4.48 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.02 Other | | 0.9828 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 926566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926566 -378.21976 -378.21976 191.0911 -367.57282 -56.393698 997.2398 -378.21976 0 926600 -378.22238 -378.22238 80.796413 55.67116 101.10675 85.611327 -378.22238 0 926700 -378.22273 -378.22273 -9.5898806 1.3394477 -5.0990554 -25.010034 -378.22273 0 926800 -378.22276 -378.22276 1.7295131 2.2852939 1.9299973 0.97324801 -378.22276 0 926900 -378.22276 -378.22276 0.24409525 -0.1779719 0.26942434 0.64083332 -378.22276 0 927000 -378.22276 -378.22276 0.095690833 0.12713978 -0.065008119 0.22494084 -378.22276 0 927100 -378.22276 -378.22276 -0.0016330659 -0.0056040986 -0.00382829 0.0045331909 -378.22276 0 927200 -378.22276 -378.22276 -0.0020736462 -0.0023717671 -0.00087432123 -0.0029748502 -378.22276 0 927300 -378.22276 -378.22276 -2.393884e-06 -1.8550071e-06 -1.5617876e-06 -3.7648572e-06 -378.22276 0 927400 -378.22276 -378.22276 -1.7567527e-08 -1.3147778e-08 -4.6635766e-08 7.0809631e-09 -378.22276 0 927479 -378.22276 -378.22276 6.2606172e-09 5.7249906e-10 9.4793116e-09 8.730041e-09 -378.22276 0 Loop time of 8.35661 on 1 procs for 913 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 = -378.219758223 -378.222756896 -378.222756896 Force two-norm initial, final = 0.97883 2.13017e-11 Force max component initial, final = 0.881922 8.38459e-12 Final line search alpha, max atom move = 1 8.38459e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.663 | 6.663 | 6.663 | 0.0 | 79.73 Neigh | 0.65841 | 0.65841 | 0.65841 | 0.0 | 7.88 Comm | 0.22523 | 0.22523 | 0.22523 | 0.0 | 2.70 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.02 Other | | 0.8076 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 144 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 : 927479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927479 -378.14941 -378.14941 238.47207 -242.30616 6.6690214 951.05336 -378.14941 0 927500 -378.15108 -378.15108 -138.06706 -48.729648 -224.57465 -140.89689 -378.15108 0 927600 -378.15144 -378.15144 14.921515 5.3416132 12.919776 26.503157 -378.15144 0 927700 -378.15146 -378.15146 2.8432747 5.2623651 1.4955733 1.7718857 -378.15146 0 927800 -378.15146 -378.15146 0.087931614 -0.32340598 -0.11740708 0.7046079 -378.15146 0 927900 -378.15146 -378.15146 -0.02059722 0.17505905 -0.1951737 -0.041677015 -378.15146 0 928000 -378.15146 -378.15146 -0.00049513254 -0.00053495772 -0.0025199039 0.001569464 -378.15146 0 928100 -378.15146 -378.15146 -0.00017787326 -0.00021623945 -0.00038363686 6.6256536e-05 -378.15146 0 928200 -378.15146 -378.15146 1.5700309e-07 -1.7056135e-06 1.4251984e-06 7.5142436e-07 -378.15146 0 928300 -378.15146 -378.15146 -5.7793401e-09 7.7915735e-08 -2.8856158e-08 -6.6397598e-08 -378.15146 0 928400 -378.15146 -378.15146 -2.6528551e-10 1.9058051e-09 -2.4076262e-10 -2.460899e-09 -378.15146 0 928430 -378.15146 -378.15146 7.8146916e-10 5.5986201e-10 2.3912476e-09 -6.0670213e-10 -378.15146 0 Loop time of 8.51667 on 1 procs for 951 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 = -378.149412909 -378.151462643 -378.151462643 Force two-norm initial, final = 0.893887 3.11891e-12 Force max component initial, final = 0.841289 2.11568e-12 Final line search alpha, max atom move = 1 2.11568e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7841 | 6.7841 | 6.7841 | 0.0 | 79.66 Neigh | 0.43874 | 0.43874 | 0.43874 | 0.0 | 5.15 Comm | 0.2878 | 0.2878 | 0.2878 | 0.0 | 3.38 Output | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.20 Modify | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.21 Other | | 0.971 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 928430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928430 -378.1036 -378.1036 188.72515 -147.66221 18.725661 695.11199 -378.1036 0 928500 -378.10455 -378.10455 -11.575909 -26.416152 -56.840914 48.529338 -378.10455 0 928600 -378.10462 -378.10462 -0.034642186 3.170821 -1.7303347 -1.5444128 -378.10462 0 928700 -378.10462 -378.10462 0.15842018 1.4979076 -0.61018508 -0.41246201 -378.10462 0 928800 -378.10462 -378.10462 0.17500868 0.25403748 0.31646913 -0.045480555 -378.10462 0 928900 -378.10462 -378.10462 0.13272761 0.055428155 0.059376203 0.28337848 -378.10462 0 929000 -378.10462 -378.10462 0.15806633 0.11477185 0.2734112 0.08601595 -378.10462 0 929100 -378.10462 -378.10462 0.0690111 -0.04597934 0.098676218 0.15433642 -378.10462 0 929200 -378.10462 -378.10462 0.0073009163 -0.00082693426 0.016595596 0.0061340867 -378.10462 0 929300 -378.10462 -378.10462 4.1720672e-07 1.0328017e-06 1.6614427e-06 -1.4426243e-06 -378.10462 0 929393 -378.10462 -378.10462 2.2016224e-08 -2.0896878e-08 3.5821645e-08 5.1123905e-08 -378.10462 0 Loop time of 8.54399 on 1 procs for 963 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 = -378.103599047 -378.1046209 -378.1046209 Force two-norm initial, final = 0.645946 1.71707e-10 Force max component initial, final = 0.615037 4.89526e-11 Final line search alpha, max atom move = 1 4.89526e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9287 | 6.9287 | 6.9287 | 0.0 | 81.09 Neigh | 0.46657 | 0.46657 | 0.46657 | 0.0 | 5.46 Comm | 0.3586 | 0.3586 | 0.3586 | 0.0 | 4.20 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.035354 | 0.035354 | 0.035354 | 0.0 | 0.41 Other | | 0.7544 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 929393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929393 -378.08168 -378.08168 -2.0281098 -93.375514 -18.495643 105.78683 -378.08168 0 929400 -378.08179 -378.08179 79.645604 95.372215 6.4400513 137.12455 -378.08179 0 929500 -378.08183 -378.08183 -10.140544 -18.102412 -2.980753 -9.3384664 -378.08183 0 929600 -378.08183 -378.08183 1.7603053 1.9928372 2.7301962 0.55788256 -378.08183 0 929700 -378.08183 -378.08183 0.10661375 0.18113347 0.021258467 0.11744932 -378.08183 0 929800 -378.08183 -378.08183 -0.21107311 -0.31122963 -0.41892306 0.096933346 -378.08183 0 929900 -378.08183 -378.08183 -0.033857208 0.12471543 -0.1625362 -0.063750852 -378.08183 0 930000 -378.08183 -378.08183 0.00075359563 0.0037551089 0.005923681 -0.007418003 -378.08183 0 930100 -378.08183 -378.08183 -0.0051127545 -0.004598547 -0.0040075565 -0.0067321599 -378.08183 0 930183 -378.08183 -378.08183 9.3977843e-06 1.3023595e-05 7.1776471e-06 7.9921102e-06 -378.08183 0 Loop time of 6.82537 on 1 procs for 790 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 = -378.081678287 -378.081831042 -378.081831042 Force two-norm initial, final = 0.140931 1.51508e-08 Force max component initial, final = 0.093617 1.15258e-08 Final line search alpha, max atom move = 1 1.15258e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7197 | 5.7197 | 5.7197 | 0.0 | 83.80 Neigh | 0.12502 | 0.12502 | 0.12502 | 0.0 | 1.83 Comm | 0.22378 | 0.22378 | 0.22378 | 0.0 | 3.28 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.018005 | 0.018005 | 0.018005 | 0.0 | 0.26 Other | | 0.7385 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 930183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930183 -378.08347 -378.08347 -3.0277995 12.579292 -4.6342081 -17.028482 -378.08347 0 930200 -378.08348 -378.08348 2.7994885 3.837927 -4.5506355 9.111174 -378.08348 0 930300 -378.08349 -378.08349 1.8298867 3.8549253 1.1084512 0.52628344 -378.08349 0 930400 -378.0835 -378.0835 3.3582523 3.8870895 4.6879667 1.4997007 -378.0835 0 930500 -378.0835 -378.0835 -0.90980243 0.86886906 -0.80016502 -2.7981113 -378.0835 0 930600 -378.0835 -378.0835 -0.5735554 -1.5342306 -0.043642309 -0.14279334 -378.0835 0 930700 -378.0835 -378.0835 0.18314787 0.12502979 0.3853589 0.039054902 -378.0835 0 930800 -378.0835 -378.0835 0.20973273 0.39537426 0.1256965 0.10812743 -378.0835 0 930900 -378.0835 -378.0835 -0.050595707 -0.054211438 -0.057929195 -0.039646487 -378.0835 0 931000 -378.0835 -378.0835 0.00034089833 0.0032591578 0.00059388271 -0.0028303455 -378.0835 0 931029 -378.0835 -378.0835 -9.801764e-05 0.0024663902 -0.0011266621 -0.001633781 -378.0835 0 Loop time of 7.19892 on 1 procs for 846 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 = -378.083470646 -378.083497558 -378.083497558 Force two-norm initial, final = 0.0276837 3.54163e-06 Force max component initial, final = 0.0150697 2.18261e-06 Final line search alpha, max atom move = 1 2.18261e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.129 | 6.129 | 6.129 | 0.0 | 85.14 Neigh | 0.13097 | 0.13097 | 0.13097 | 0.0 | 1.82 Comm | 0.24552 | 0.24552 | 0.24552 | 0.0 | 3.41 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.01 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.03 Other | | 0.6909 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931029 -378.10933 -378.10933 -74.257564 109.00402 7.193916 -338.97063 -378.10933 0 931100 -378.10959 -378.10959 4.0580431 -2.2220513 5.8840682 8.5121124 -378.10959 0 931200 -378.1096 -378.1096 -1.0498387 -1.1328558 -1.2666467 -0.75001369 -378.1096 0 931300 -378.1096 -378.1096 -2.9371354 -3.0695703 0.54022005 -6.2820559 -378.1096 0 931400 -378.1096 -378.1096 0.022142299 -0.46106941 0.44856751 0.078928794 -378.1096 0 931500 -378.1096 -378.1096 -0.0031956044 -0.0030782258 0.00016152939 -0.0066701168 -378.1096 0 931600 -378.1096 -378.1096 -2.4618924e-05 -0.00043422667 0.00024751883 0.00011285107 -378.1096 0 931700 -378.1096 -378.1096 3.733027e-05 -1.750125e-05 0.00034601325 -0.00021652119 -378.1096 0 931800 -378.1096 -378.1096 9.5541426e-08 1.8369806e-06 -1.759014e-06 2.0865761e-07 -378.1096 0 931900 -378.1096 -378.1096 -2.5586306e-09 -1.8325202e-09 -2.7300966e-10 -5.570362e-09 -378.1096 0 931982 -378.1096 -378.1096 -1.8473532e-09 3.6812842e-10 -3.3448555e-09 -2.5653326e-09 -378.1096 0 Loop time of 8.21536 on 1 procs for 953 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 = -378.109329922 -378.109597448 -378.109597448 Force two-norm initial, final = 0.325427 5.33188e-12 Force max component initial, final = 0.299971 2.95985e-12 Final line search alpha, max atom move = 1 2.95985e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9384 | 6.9384 | 6.9384 | 0.0 | 84.46 Neigh | 0.12722 | 0.12722 | 0.12722 | 0.0 | 1.55 Comm | 0.28396 | 0.28396 | 0.28396 | 0.0 | 3.46 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.03 Other | | 0.8633 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 931982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931982 -378.15935 -378.15935 -97.862114 134.71724 19.937838 -448.24142 -378.15935 0 932000 -378.15996 -378.15996 -59.676149 -51.407531 -161.97714 34.356219 -378.15996 0 932100 -378.1602 -378.1602 23.004751 31.206816 29.820744 7.9866911 -378.1602 0 932200 -378.16022 -378.16022 1.2612804 -1.060236 4.1722159 0.67186128 -378.16022 0 932300 -378.16022 -378.16022 -0.071015552 -0.054987264 -0.067002653 -0.09105674 -378.16022 0 932400 -378.16022 -378.16022 -0.00089061063 -0.00086278207 -0.00088904669 -0.00092000315 -378.16022 0 932471 -378.16022 -378.16022 0.00045875531 0.0026338369 -0.002161247 0.00090367596 -378.16022 0 Loop time of 4.61533 on 1 procs for 489 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.159347225 -378.160217887 -378.160217887 Force two-norm initial, final = 0.436843 3.13633e-06 Force max component initial, final = 0.39664 2.33014e-06 Final line search alpha, max atom move = 1 2.33014e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5645 | 3.5645 | 3.5645 | 0.0 | 77.23 Neigh | 0.44508 | 0.44508 | 0.44508 | 0.0 | 9.64 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 2.85 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.02 Other | | 0.4728 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 932471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932471 -378.23393 -378.23393 -169.34659 147.572 27.403849 -683.01562 -378.23393 0 932500 -378.23544 -378.23544 37.813515 12.573339 78.137389 22.729818 -378.23544 0 932600 -378.23566 -378.23566 12.673907 15.700621 11.13326 11.18784 -378.23566 0 932700 -378.23568 -378.23568 -0.53269044 -0.34323194 -0.78531123 -0.46952816 -378.23568 0 932800 -378.23568 -378.23568 1.3478524 1.2426244 -0.99047473 3.7914076 -378.23568 0 932900 -378.23568 -378.23568 -0.071217345 0.017673448 -0.32909843 0.097772947 -378.23568 0 933000 -378.23568 -378.23568 0.08007602 0.14781821 0.014944949 0.077464904 -378.23568 0 933100 -378.23568 -378.23568 -0.0030260127 0.0090700057 -0.0068665094 -0.011281534 -378.23568 0 933200 -378.23568 -378.23568 -0.0061682752 -0.002860372 -0.0038713679 -0.011773086 -378.23568 0 933237 -378.23568 -378.23568 5.7227791e-05 0.00096921088 0.0010285031 -0.0018260306 -378.23568 0 Loop time of 7.16744 on 1 procs for 766 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 = -378.233929785 -378.235683441 -378.235683441 Force two-norm initial, final = 0.651837 2.05082e-06 Force max component initial, final = 0.604288 1.61559e-06 Final line search alpha, max atom move = 1 1.61559e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7741 | 5.7741 | 5.7741 | 0.0 | 80.56 Neigh | 0.69193 | 0.69193 | 0.69193 | 0.0 | 9.65 Comm | 0.19791 | 0.19791 | 0.19791 | 0.0 | 2.76 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.02 Other | | 0.5015 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 162 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 : 933237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933237 -378.33302 -378.33302 -169.41059 292.28213 47.799201 -848.31311 -378.33302 0 933300 -378.33565 -378.33565 29.866519 27.091987 42.287488 20.220083 -378.33565 0 933400 -378.33577 -378.33577 -8.9186211 -0.2784918 -11.690144 -14.787228 -378.33577 0 933500 -378.33578 -378.33578 -0.97451486 -1.8684386 0.047642562 -1.1027485 -378.33578 0 933600 -378.33578 -378.33578 -1.3878337 -0.96442812 -1.6998047 -1.4992682 -378.33578 0 933700 -378.33578 -378.33578 0.0038920317 0.012485034 0.011683498 -0.012492437 -378.33578 0 933785 -378.33578 -378.33578 1.2124596e-06 2.9916914e-05 -4.5522674e-05 1.9243139e-05 -378.33578 0 Loop time of 5.25582 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 = -378.333024534 -378.33577619 -378.33577619 Force two-norm initial, final = 0.836445 1.19071e-07 Force max component initial, final = 0.750358 4.02581e-08 Final line search alpha, max atom move = 1 4.02581e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8019 | 3.8019 | 3.8019 | 0.0 | 72.34 Neigh | 0.65707 | 0.65707 | 0.65707 | 0.0 | 12.50 Comm | 0.23782 | 0.23782 | 0.23782 | 0.0 | 4.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.41 Other | | 0.5372 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 136 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 : 933785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933785 -378.45479 -378.45479 -259.6878 209.5278 28.840713 -1017.4319 -378.45479 0 933800 -378.45802 -378.45802 -35.099326 75.199145 10.624161 -191.12128 -378.45802 0 933900 -378.45881 -378.45881 40.34595 35.143736 104.40135 -18.507232 -378.45881 0 934000 -378.45889 -378.45889 4.3359325 3.4055713 7.7781469 1.8240793 -378.45889 0 934100 -378.45889 -378.45889 -0.89672041 -0.036634137 -0.97180686 -1.6817202 -378.45889 0 934200 -378.45889 -378.45889 0.54153813 0.94060492 0.17259264 0.51141682 -378.45889 0 934300 -378.45889 -378.45889 -0.0005193718 0.00073395578 2.5149468e-06 -0.0022945861 -378.45889 0 934364 -378.45889 -378.45889 7.6594573e-05 -0.0005646872 -0.00056224501 0.0013567159 -378.45889 0 Loop time of 5.93678 on 1 procs for 579 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 = -378.454788464 -378.458889815 -378.458889815 Force two-norm initial, final = 0.973088 2.03716e-06 Force max component initial, final = 0.899729 1.19981e-06 Final line search alpha, max atom move = 1 1.19981e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4191 | 4.4191 | 4.4191 | 0.0 | 74.44 Neigh | 0.85383 | 0.85383 | 0.85383 | 0.0 | 14.38 Comm | 0.17653 | 0.17653 | 0.17653 | 0.0 | 2.97 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.02 Other | | 0.4858 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 220 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934364 -378.59729 -378.59729 -250.1403 358.13909 53.679062 -1162.239 -378.59729 0 934400 -378.60223 -378.60223 -3.8130952 65.440151 -214.4883 137.60887 -378.60223 0 934500 -378.60272 -378.60272 -0.99135626 -9.8186341 -9.0092964 15.853862 -378.60272 0 934600 -378.60273 -378.60273 -1.6776786 1.9007915 -3.871976 -3.0618513 -378.60273 0 934700 -378.60273 -378.60273 -0.26729624 -0.16536028 -0.77358714 0.13705872 -378.60273 0 934800 -378.60273 -378.60273 0.5193568 0.53166807 1.2288545 -0.20245219 -378.60273 0 934900 -378.60273 -378.60273 -0.00028184002 0.052836052 -0.01230371 -0.041377862 -378.60273 0 935000 -378.60273 -378.60273 1.5578692e-05 0.00030862961 0.00051901019 -0.00078090373 -378.60273 0 Loop time of 5.81817 on 1 procs for 636 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 = -378.597290768 -378.602732146 -378.602732146 Force two-norm initial, final = 1.13547 1.86585e-06 Force max component initial, final = 1.02745 6.90413e-07 Final line search alpha, max atom move = 1 6.90413e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.725 | 4.725 | 4.725 | 0.0 | 81.21 Neigh | 0.43909 | 0.43909 | 0.43909 | 0.0 | 7.55 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 2.46 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.02 Other | | 0.5093 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 935000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935000 -378.75513 -378.75513 -227.02169 455.72113 127.11057 -1263.8968 -378.75513 0 935100 -378.76141 -378.76141 73.276632 100.82295 100.5122 18.494747 -378.76141 0 935200 -378.76154 -378.76154 6.8539883 14.524869 17.133334 -11.096239 -378.76154 0 935300 -378.76154 -378.76154 0.58945433 2.1489629 -1.3577635 0.97716356 -378.76154 0 935400 -378.76154 -378.76154 -0.13588966 -0.24045256 0.025340022 -0.19255643 -378.76154 0 935500 -378.76154 -378.76154 -0.022694054 -0.26534178 0.1961611 0.0010985189 -378.76154 0 935600 -378.76154 -378.76154 -0.0066432868 0.0024805981 0.0060100392 -0.028420498 -378.76154 0 935621 -378.76154 -378.76154 0.00084386702 0.007004906 -0.013282879 0.0088095742 -378.76154 0 Loop time of 7.04283 on 1 procs for 621 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 = -378.755132352 -378.761543293 -378.761543293 Force two-norm initial, final = 1.25601 2.12423e-05 Force max component initial, final = 1.11695 1.17356e-05 Final line search alpha, max atom move = 1 1.17356e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3476 | 4.3476 | 4.3476 | 0.0 | 61.73 Neigh | 1.5271 | 1.5271 | 1.5271 | 0.0 | 21.68 Comm | 0.33272 | 0.33272 | 0.33272 | 0.0 | 4.72 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.02 Other | | 0.8338 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 362 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935621 -378.92227 -378.92227 -239.18554 441.7944 167.14572 -1326.4968 -378.92227 0 935700 -378.92936 -378.92936 31.721772 -14.267727 14.990203 94.44284 -378.92936 0 935800 -378.92959 -378.92959 10.178067 12.347395 -9.0885879 27.275395 -378.92959 0 935900 -378.9296 -378.9296 -0.046650115 0.22373972 -0.094056027 -0.26963403 -378.9296 0 936000 -378.9296 -378.9296 0.080472675 0.055703274 0.12400086 0.061713887 -378.9296 0 936100 -378.9296 -378.9296 0.005845358 -0.017277382 -0.017857287 0.052670742 -378.9296 0 936200 -378.9296 -378.9296 0.00062304877 0.0012142626 0.00022574248 0.00042914122 -378.9296 0 936300 -378.9296 -378.9296 3.8603853e-05 0.00024327385 0.00014916826 -0.00027663055 -378.9296 0 936325 -378.9296 -378.9296 -2.8339271e-07 0.00012593934 -0.00014077453 1.3985008e-05 -378.9296 0 Loop time of 6.95428 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 = -378.922273204 -378.929602545 -378.929602545 Force two-norm initial, final = 1.31167 1.90652e-07 Force max component initial, final = 1.17192 1.24336e-07 Final line search alpha, max atom move = 1 1.24336e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4189 | 5.4189 | 5.4189 | 0.0 | 77.92 Neigh | 0.88095 | 0.88095 | 0.88095 | 0.0 | 12.67 Comm | 0.2496 | 0.2496 | 0.2496 | 0.0 | 3.59 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.02 Other | | 0.4029 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936325 -379.09246 -379.09246 -286.4655 385.71765 211.80529 -1456.9194 -379.09246 0 936400 -379.09989 -379.09989 -55.093091 -83.459478 -94.734301 12.914508 -379.09989 0 936500 -379.10011 -379.10011 -0.1087482 -5.2425284 -1.9387319 6.8550156 -379.10011 0 936600 -379.10012 -379.10012 -0.81619126 -0.59025701 -2.4458698 0.58755301 -379.10012 0 936700 -379.10012 -379.10012 0.031404259 -0.10537172 -0.094303285 0.29388778 -379.10012 0 936800 -379.10012 -379.10012 -0.041967803 -0.025415111 0.032135081 -0.13262338 -379.10012 0 936900 -379.10012 -379.10012 -0.0018041633 0.059890383 -0.013579582 -0.051723291 -379.10012 0 937000 -379.10012 -379.10012 0.026830827 0.046735153 0.017521577 0.016235751 -379.10012 0 937040 -379.10012 -379.10012 0.00020203818 0.0052017739 0.0048168274 -0.0094124867 -379.10012 0 Loop time of 6.97862 on 1 procs for 715 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 = -379.092457249 -379.100118944 -379.100118944 Force two-norm initial, final = 1.41047 1.13246e-05 Force max component initial, final = 1.28675 8.31494e-06 Final line search alpha, max atom move = 1 8.31494e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.319 | 5.319 | 5.319 | 0.0 | 76.22 Neigh | 0.71682 | 0.71682 | 0.71682 | 0.0 | 10.27 Comm | 0.4661 | 0.4661 | 0.4661 | 0.0 | 6.68 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.02 Other | | 0.4747 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 172 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 : 937040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937040 -379.25781 -379.25781 -320.14044 280.374 161.26317 -1402.0585 -379.25781 0 937100 -379.26485 -379.26485 -57.486764 -77.989024 -138.04012 43.568858 -379.26485 0 937200 -379.26521 -379.26521 25.197896 24.599733 17.028645 33.965309 -379.26521 0 937300 -379.26523 -379.26523 5.1059226 2.0564188 9.7288107 3.5325382 -379.26523 0 937400 -379.26523 -379.26523 -1.2009051 -0.13874796 -0.93006446 -2.5339028 -379.26523 0 937500 -379.26523 -379.26523 0.014355703 -0.012690794 0.033094192 0.022663711 -379.26523 0 937600 -379.26523 -379.26523 0.00014799209 -0.0051941593 0.003747052 0.0018910836 -379.26523 0 937660 -379.26523 -379.26523 -0.00061367328 -0.00021083363 -0.00079032604 -0.00083986018 -379.26523 0 Loop time of 6.64002 on 1 procs for 620 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 = -379.25780971 -379.265227416 -379.265227416 Force two-norm initial, final = 1.33726 1.09951e-06 Force max component initial, final = 1.23793 7.41678e-07 Final line search alpha, max atom move = 1 7.41678e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6553 | 4.6553 | 4.6553 | 0.0 | 70.11 Neigh | 1.2545 | 1.2545 | 1.2545 | 0.0 | 18.89 Comm | 0.26608 | 0.26608 | 0.26608 | 0.0 | 4.01 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.02 Other | | 0.4624 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 270 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937660 -379.41005 -379.41005 -292.94621 159.29666 277.74053 -1315.8758 -379.41005 0 937700 -379.41547 -379.41547 104.32844 76.226014 50.882065 185.87724 -379.41547 0 937800 -379.41607 -379.41607 29.963321 -5.828635 19.910243 75.808355 -379.41607 0 937900 -379.41619 -379.41619 0.50901956 -0.8099522 3.6931381 -1.3561273 -379.41619 0 938000 -379.4162 -379.4162 2.7503504 4.0394359 3.8626768 0.3489384 -379.4162 0 938100 -379.4162 -379.4162 -0.010425708 -0.23972487 0.010243722 0.19820402 -379.4162 0 938200 -379.4162 -379.4162 -0.00013876019 -7.2532615e-05 -0.00012857858 -0.00021516938 -379.4162 0 938300 -379.4162 -379.4162 6.7686366e-07 1.8725572e-06 1.0912453e-06 -9.3321145e-07 -379.4162 0 938400 -379.4162 -379.4162 3.5487117e-07 3.6200525e-07 1.6480746e-07 5.3780079e-07 -379.4162 0 938491 -379.4162 -379.4162 6.596088e-10 -2.514663e-08 -5.8464781e-09 3.2971935e-08 -379.4162 0 Loop time of 8.06054 on 1 procs for 831 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 = -379.410052787 -379.416197128 -379.416197128 Force two-norm initial, final = 1.25431 3.73862e-11 Force max component initial, final = 1.16146 2.9109e-11 Final line search alpha, max atom move = 1 2.9109e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1929 | 6.1929 | 6.1929 | 0.0 | 76.83 Neigh | 1.0095 | 1.0095 | 1.0095 | 0.0 | 12.52 Comm | 0.3034 | 0.3034 | 0.3034 | 0.0 | 3.76 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.018082 | 0.018082 | 0.018082 | 0.0 | 0.22 Other | | 0.5363 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938491 -379.53839 -379.53839 -199.79007 36.896746 391.82741 -1028.0944 -379.53839 0 938500 -379.54124 -379.54124 41.655596 -138.3796 -100.54513 363.89152 -379.54124 0 938600 -379.54272 -379.54272 -48.635236 -21.43763 -126.8903 2.422219 -379.54272 0 938700 -379.54276 -379.54276 0.89222564 1.9854467 -0.18340399 0.87463422 -379.54276 0 938800 -379.54276 -379.54276 -0.10312512 -0.3136975 -0.10730783 0.11162996 -379.54276 0 938900 -379.54276 -379.54276 -0.060592166 -0.26569067 0.25842605 -0.17451188 -379.54276 0 938944 -379.54276 -379.54276 0.039572544 0.0062131188 0.018184453 0.094320058 -379.54276 0 Loop time of 4.55742 on 1 procs for 453 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.53839339 -379.542761167 -379.542761167 Force two-norm initial, final = 1.0229 8.59229e-05 Force max component initial, final = 0.907214 8.32483e-05 Final line search alpha, max atom move = 1 8.32483e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4389 | 3.4389 | 3.4389 | 0.0 | 75.46 Neigh | 0.69007 | 0.69007 | 0.69007 | 0.0 | 15.14 Comm | 0.16497 | 0.16497 | 0.16497 | 0.0 | 3.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.47 Other | | 0.2419 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938944 -379.6348 -379.6348 -141.46998 -123.62859 384.35283 -685.13418 -379.6348 0 939000 -379.63705 -379.63705 69.0929 62.014957 67.664055 77.599687 -379.63705 0 939100 -379.63727 -379.63727 -57.739269 -48.308932 -69.958125 -54.95075 -379.63727 0 939200 -379.63729 -379.63729 -0.77636891 -0.6207188 -0.94854383 -0.7598441 -379.63729 0 939300 -379.63729 -379.63729 -0.36150107 0.040766372 1.0080802 -2.1333498 -379.63729 0 939400 -379.63729 -379.63729 0.46519282 0.82506337 0.47708674 0.093428335 -379.63729 0 939437 -379.63729 -379.63729 -0.022274831 -0.011353403 -0.012941909 -0.042529179 -379.63729 0 Loop time of 5.12516 on 1 procs for 493 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 = -379.634803858 -379.637285436 -379.637285436 Force two-norm initial, final = 0.742335 5.71998e-05 Force max component initial, final = 0.604464 3.75275e-05 Final line search alpha, max atom move = 1 3.75275e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7621 | 3.7621 | 3.7621 | 0.0 | 73.40 Neigh | 0.87091 | 0.87091 | 0.87091 | 0.0 | 16.99 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 3.24 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.017509 | 0.017509 | 0.017509 | 0.0 | 0.34 Other | | 0.3083 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939437 -379.69545 -379.69545 -7.6770932 -160.38163 458.5089 -321.15854 -379.69545 0 939500 -379.6964 -379.6964 -0.53752842 6.7760031 -4.4257409 -3.9628475 -379.6964 0 939600 -379.69646 -379.69646 -1.2434999 7.5437092 -14.716755 3.442546 -379.69646 0 939700 -379.69647 -379.69647 0.93944482 0.8448301 3.0149857 -1.0414813 -379.69647 0 939800 -379.69647 -379.69647 0.66966375 2.0018674 0.70996745 -0.70284357 -379.69647 0 939900 -379.69647 -379.69647 0.23293196 0.15651126 0.03234249 0.50994213 -379.69647 0 940000 -379.69647 -379.69647 0.12479052 0.30413966 0.13973375 -0.069501854 -379.69647 0 940100 -379.69647 -379.69647 0.047664502 0.048128016 -0.058173684 0.15303918 -379.69647 0 940200 -379.69647 -379.69647 0.00018983025 -0.00011952963 0.00048258425 0.00020643613 -379.69647 0 940236 -379.69647 -379.69647 0.00051994735 -0.00011357371 -0.00060099042 0.0022744062 -379.69647 0 Loop time of 7.17231 on 1 procs for 799 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 = -379.69545234 -379.696473283 -379.696473283 Force two-norm initial, final = 0.536159 2.09688e-06 Force max component initial, final = 0.404454 2.00652e-06 Final line search alpha, max atom move = 1 2.00652e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.946 | 5.946 | 5.946 | 0.0 | 82.90 Neigh | 0.31332 | 0.31332 | 0.31332 | 0.0 | 4.37 Comm | 0.22772 | 0.22772 | 0.22772 | 0.0 | 3.18 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018759 | 0.0018759 | 0.0018759 | 0.0 | 0.03 Other | | 0.6831 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 940236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940236 -379.72082 -379.72082 28.447204 -290.59009 526.15977 -150.22807 -379.72082 0 940300 -379.72103 -379.72103 0.78174066 0.82143436 -0.9061721 2.4299597 -379.72103 0 940400 -379.72103 -379.72103 -1.582668 -0.86682212 0.29025526 -4.171437 -379.72103 0 940500 -379.72103 -379.72103 0.18895308 -0.32530157 -0.25025538 1.1424162 -379.72103 0 940600 -379.72103 -379.72103 -0.046874259 0.30793946 0.36206795 -0.81063019 -379.72103 0 940659 -379.72103 -379.72103 -0.065824484 -0.00086843659 -0.074296042 -0.12230897 -379.72103 0 Loop time of 3.69792 on 1 procs for 423 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 = -379.720817147 -379.721034695 -379.721034695 Force two-norm initial, final = 0.550004 0.000128595 Force max component initial, final = 0.464125 0.000107898 Final line search alpha, max atom move = 1 0.000107898 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.339 | 3.339 | 3.339 | 0.0 | 90.29 Neigh | 0.0349 | 0.0349 | 0.0349 | 0.0 | 0.94 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 2.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.03 Other | | 0.2173 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940659 -379.716 -379.716 78.31991 -504.02211 499.98536 238.99648 -379.716 0 940700 -379.71619 -379.71619 3.5276432 5.7169907 -2.2557451 7.121684 -379.71619 0 940800 -379.71621 -379.71621 1.2492426 0.80042733 1.7980486 1.1492519 -379.71621 0 940900 -379.71622 -379.71622 1.2601527 1.3758211 1.3346083 1.0700288 -379.71622 0 941000 -379.71622 -379.71622 0.010407038 -0.0018192397 -0.038448315 0.071488668 -379.71622 0 941043 -379.71622 -379.71622 0.013186913 0.020968363 0.028240705 -0.0096483296 -379.71622 0 Loop time of 3.58544 on 1 procs for 384 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 = -379.715997729 -379.716215329 -379.716215329 Force two-norm initial, final = 0.661445 4.12708e-05 Force max component initial, final = 0.444606 2.49062e-05 Final line search alpha, max atom move = 1 2.49062e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9483 | 2.9483 | 2.9483 | 0.0 | 82.23 Neigh | 0.32221 | 0.32221 | 0.32221 | 0.0 | 8.99 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 2.98 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.03 Other | | 0.207 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 941043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941043 -379.68719 -379.68719 -22.273784 -682.71513 539.23825 76.655525 -379.68719 0 941100 -379.68756 -379.68756 -0.75385634 -5.1246253 4.603375 -1.7403188 -379.68756 0 941200 -379.68756 -379.68756 0.27847704 -1.1648852 0.8604133 1.1399031 -379.68756 0 941300 -379.68756 -379.68756 0.023660171 0.05440561 -0.0737398 0.090314704 -379.68756 0 941400 -379.68756 -379.68756 0.00088601174 -0.03876591 0.027418114 0.014005831 -379.68756 0 941500 -379.68756 -379.68756 -0.00022372836 -0.00056603806 5.3510521e-05 -0.00015865755 -379.68756 0 941600 -379.68756 -379.68756 -5.3160375e-08 -2.9486085e-06 -7.632161e-07 3.5523435e-06 -379.68756 0 941700 -379.68756 -379.68756 -4.327664e-10 5.6692208e-09 7.675111e-11 -7.0442711e-09 -379.68756 0 941702 -379.68756 -379.68756 -2.3117445e-09 -3.3363823e-09 -2.1134459e-09 -1.4854053e-09 -379.68756 0 Loop time of 5.7249 on 1 procs for 659 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 = -379.687193874 -379.687562757 -379.687562757 Force two-norm initial, final = 0.774209 4.58494e-12 Force max component initial, final = 0.602269 2.94429e-12 Final line search alpha, max atom move = 1 2.94429e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.62 | 4.62 | 4.62 | 0.0 | 80.70 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 2.12 Comm | 0.28983 | 0.28983 | 0.28983 | 0.0 | 5.06 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.03 Other | | 0.6921 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 941702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941702 -379.63966 -379.63966 85.716212 -677.8428 518.16757 416.82386 -379.63966 0 941800 -379.64045 -379.64045 -11.174643 -25.609325 -15.305368 7.3907632 -379.64045 0 941900 -379.64047 -379.64047 -0.23181187 2.9856821 -0.45799187 -3.2231259 -379.64047 0 942000 -379.64047 -379.64047 0.44453677 1.6381592 -1.1261592 0.82161026 -379.64047 0 942100 -379.64047 -379.64047 -0.0045757655 -0.0096685326 0.018983869 -0.023042633 -379.64047 0 942188 -379.64047 -379.64047 -0.0062962575 -0.0032064438 -0.0076425073 -0.0080398214 -379.64047 0 Loop time of 4.9978 on 1 procs for 486 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 = -379.639658951 -379.64046554 -379.64046554 Force two-norm initial, final = 0.847024 1.03612e-05 Force max component initial, final = 0.597961 7.09173e-06 Final line search alpha, max atom move = 1 7.09173e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4739 | 3.4739 | 3.4739 | 0.0 | 69.51 Neigh | 0.74612 | 0.74612 | 0.74612 | 0.0 | 14.93 Comm | 0.21836 | 0.21836 | 0.21836 | 0.0 | 4.37 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.02 Other | | 0.558 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942188 -379.58367 -379.58367 -15.389231 -742.98806 407.76657 289.0538 -379.58367 0 942200 -379.58438 -379.58438 -76.220924 -109.17573 -144.57761 25.090567 -379.58438 0 942300 -379.58447 -379.58447 0.85306082 -1.1355471 9.7899564 -6.0952268 -379.58447 0 942400 -379.58448 -379.58448 -1.9314698 -3.7924911 -4.5179874 2.516069 -379.58448 0 942500 -379.58448 -379.58448 1.2805968 1.1266395 0.8463994 1.8687515 -379.58448 0 942600 -379.58448 -379.58448 -0.1710056 -0.16880551 -0.1717099 -0.17250139 -379.58448 0 942700 -379.58448 -379.58448 -0.010422816 -0.0099313086 -0.011885243 -0.009451897 -379.58448 0 942800 -379.58448 -379.58448 -0.0012258382 0.0001233152 -2.3333658e-05 -0.0037774963 -379.58448 0 942900 -379.58448 -379.58448 -1.7038005e-07 3.1550747e-08 1.0657355e-07 -6.4926445e-07 -379.58448 0 942923 -379.58448 -379.58448 9.9250005e-06 1.5767157e-05 1.61084e-05 -2.1005551e-06 -379.58448 0 Loop time of 6.71704 on 1 procs for 735 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 = -379.583671707 -379.584480579 -379.584480579 Force two-norm initial, final = 0.801753 2.00959e-08 Force max component initial, final = 0.655472 1.42074e-08 Final line search alpha, max atom move = 1 1.42074e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7331 | 5.7331 | 5.7331 | 0.0 | 85.35 Neigh | 0.32668 | 0.32668 | 0.32668 | 0.0 | 4.86 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 2.80 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.03 Other | | 0.4667 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 66 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 : 942923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942923 -379.52743 -379.52743 -14.456603 -626.02265 333.37771 249.27513 -379.52743 0 943000 -379.52817 -379.52817 1.0342404 0.14706315 -12.379574 15.335232 -379.52817 0 943100 -379.52818 -379.52818 -4.6887441 -5.9945845 -4.9104433 -3.1612047 -379.52818 0 943200 -379.52819 -379.52819 0.39918844 0.38024342 0.21415432 0.60316758 -379.52819 0 943300 -379.52819 -379.52819 -0.098378138 -0.44027474 0.1296163 0.015524022 -379.52819 0 943400 -379.52819 -379.52819 -0.20319764 -0.14575388 -0.26052441 -0.20331462 -379.52819 0 943500 -379.52819 -379.52819 0.26372442 0.22922377 0.41752981 0.14441967 -379.52819 0 943580 -379.52819 -379.52819 -0.058907219 -0.060754827 -0.055956947 -0.060009883 -379.52819 0 Loop time of 6.01176 on 1 procs for 657 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 = -379.527433673 -379.528187532 -379.528187532 Force two-norm initial, final = 0.677525 9.89365e-05 Force max component initial, final = 0.552279 5.36139e-05 Final line search alpha, max atom move = 1 5.36139e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7854 | 4.7854 | 4.7854 | 0.0 | 79.60 Neigh | 0.34834 | 0.34834 | 0.34834 | 0.0 | 5.79 Comm | 0.32481 | 0.32481 | 0.32481 | 0.0 | 5.40 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.03 Other | | 0.5514 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 943580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943580 -379.47789 -379.47789 68.128707 -445.64264 262.69656 387.3322 -379.47789 0 943600 -379.47841 -379.47841 -92.207455 19.918771 -258.07999 -38.46114 -379.47841 0 943700 -379.47855 -379.47855 -8.022186 -8.9112463 -5.3958891 -9.7594225 -379.47855 0 943800 -379.47855 -379.47855 0.18723144 0.189189 0.1216505 0.25085481 -379.47855 0 943900 -379.47855 -379.47855 0.077278482 -0.097852497 -0.058716336 0.38840428 -379.47855 0 944000 -379.47855 -379.47855 -0.092368133 -0.25256164 -0.088372554 0.063829797 -379.47855 0 944100 -379.47855 -379.47855 -0.0056216602 -0.013173907 -0.020949804 0.017258731 -379.47855 0 944147 -379.47855 -379.47855 -0.00036218078 0.004064332 -0.004792276 -0.00035859837 -379.47855 0 Loop time of 5.08203 on 1 procs for 567 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 = -379.477885937 -379.478547028 -379.478547028 Force two-norm initial, final = 0.584486 5.67812e-06 Force max component initial, final = 0.393145 4.22743e-06 Final line search alpha, max atom move = 1 4.22743e-06 Iterations, force evaluations = 567 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2893 | 4.2893 | 4.2893 | 0.0 | 84.40 Neigh | 0.1924 | 0.1924 | 0.1924 | 0.0 | 3.79 Comm | 0.17282 | 0.17282 | 0.17282 | 0.0 | 3.40 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.03 Other | | 0.4259 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 944147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944147 -379.44027 -379.44027 45.954641 -298.9653 218.25525 218.57397 -379.44027 0 944200 -379.44069 -379.44069 -16.938673 6.8267938 -17.129556 -40.513256 -379.44069 0 944300 -379.44071 -379.44071 0.33451635 0.84250383 1.4814432 -1.320398 -379.44071 0 944400 -379.44071 -379.44071 -0.34671159 -0.54552682 0.55776659 -1.0523745 -379.44071 0 944491 -379.44071 -379.44071 0.0041930377 0.016323929 0.021468706 -0.025213522 -379.44071 0 Loop time of 3.13666 on 1 procs for 344 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 = -379.440266224 -379.440706955 -379.440706955 Force two-norm initial, final = 0.391507 4.22193e-05 Force max component initial, final = 0.263761 2.22436e-05 Final line search alpha, max atom move = 1 2.22436e-05 Iterations, force evaluations = 344 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4002 | 2.4002 | 2.4002 | 0.0 | 76.52 Neigh | 0.1701 | 0.1701 | 0.1701 | 0.0 | 5.42 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 3.30 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.017048 | 0.017048 | 0.017048 | 0.0 | 0.54 Other | | 0.4459 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944491 -379.41697 -379.41697 -75.049775 -305.97211 122.09514 -41.27236 -379.41697 0 944500 -379.41706 -379.41706 -5.2007198 -1.2979749 -10.951313 -3.3528713 -379.41706 0 944600 -379.41707 -379.41707 4.359177 5.581524 8.4458014 -0.94979451 -379.41707 0 944700 -379.41707 -379.41707 0.45364362 0.29273576 0.54639828 0.52179682 -379.41707 0 944800 -379.41707 -379.41707 0.11080997 -0.22720435 0.276046 0.28358826 -379.41707 0 944856 -379.41707 -379.41707 -0.0010189032 -0.00090072252 -0.00025762694 -0.0018983601 -379.41707 0 Loop time of 3.1972 on 1 procs for 365 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 = -379.416969169 -379.417070771 -379.417070771 Force two-norm initial, final = 0.297942 8.93856e-06 Force max component initial, final = 0.269963 1.85866e-06 Final line search alpha, max atom move = 1 1.85866e-06 Iterations, force evaluations = 365 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8894 | 2.8894 | 2.8894 | 0.0 | 90.37 Neigh | 0.047793 | 0.047793 | 0.047793 | 0.0 | 1.49 Comm | 0.085755 | 0.085755 | 0.085755 | 0.0 | 2.68 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.03 Other | | 0.1733 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944856 -379.4106 -379.4106 11.248679 -57.982654 38.484694 53.243998 -379.4106 0 944900 -379.41062 -379.41062 -0.59550805 -0.6244389 -0.66679694 -0.49528832 -379.41062 0 945000 -379.41062 -379.41062 0.62894502 0.80747021 -0.060127304 1.1394922 -379.41062 0 945100 -379.41062 -379.41062 0.14003734 0.21461527 -0.34759316 0.55308991 -379.41062 0 945200 -379.41062 -379.41062 0.60609196 0.78260653 0.97017994 0.065489414 -379.41062 0 945300 -379.41062 -379.41062 0.004838822 -0.076685322 0.10468363 -0.013481841 -379.41062 0 945400 -379.41062 -379.41062 -0.015029207 0.0013381223 -0.033765512 -0.01266023 -379.41062 0 945500 -379.41062 -379.41062 -0.0002429003 -0.0019789489 0.00021541463 0.0010348334 -379.41062 0 945600 -379.41062 -379.41062 4.0073054e-07 7.7889999e-06 9.3942494e-06 -1.5981058e-05 -379.41062 0 945654 -379.41062 -379.41062 -1.057805e-09 -4.612173e-09 1.0985073e-09 3.4025067e-10 -379.41062 0 Loop time of 6.80849 on 1 procs for 798 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 = -379.410596955 -379.410617482 -379.410617482 Force two-norm initial, final = 0.0805356 1.31885e-11 Force max component initial, final = 0.051156 4.0693e-12 Final line search alpha, max atom move = 1 4.0693e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.969 | 5.969 | 5.969 | 0.0 | 87.67 Neigh | 0.042722 | 0.042722 | 0.042722 | 0.0 | 0.63 Comm | 0.29675 | 0.29675 | 0.29675 | 0.0 | 4.36 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.03 Other | | 0.4978 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 945654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945654 -379.42187 -379.42187 -69.477643 6.8561554 -56.212833 -159.07625 -379.42187 0 945700 -379.42192 -379.42192 0.91658883 4.0208079 -1.0048272 -0.2662142 -379.42192 0 945800 -379.42192 -379.42192 -0.61562554 0.018588538 0.37637076 -2.2418359 -379.42192 0 945900 -379.42192 -379.42192 -1.1108709 -1.5603482 -1.1698618 -0.60240275 -379.42192 0 946000 -379.42192 -379.42192 -1.1361158 -1.5652989 -1.3256955 -0.51735285 -379.42192 0 946100 -379.42192 -379.42192 -0.13555622 0.079232755 -0.31268431 -0.1732171 -379.42192 0 946200 -379.42192 -379.42192 -0.033818202 -0.032012151 -0.054656745 -0.014785709 -379.42192 0 946300 -379.42192 -379.42192 -0.0005438434 -0.0012786175 -0.00043847754 8.5564872e-05 -379.42192 0 946400 -379.42192 -379.42192 -9.5596288e-05 -0.00015071033 -3.6222147e-05 -9.9856391e-05 -379.42192 0 946449 -379.42192 -379.42192 -8.7726681e-08 -1.059261e-07 -1.1337316e-07 -4.3880784e-08 -379.42192 0 Loop time of 6.90962 on 1 procs for 795 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 = -379.421867173 -379.421924919 -379.421924919 Force two-norm initial, final = 0.152438 2.52979e-10 Force max component initial, final = 0.140349 1.00021e-10 Final line search alpha, max atom move = 1 1.00021e-10 Iterations, force evaluations = 795 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8082 | 5.8082 | 5.8082 | 0.0 | 84.06 Neigh | 0.13444 | 0.13444 | 0.13444 | 0.0 | 1.95 Comm | 0.36417 | 0.36417 | 0.36417 | 0.0 | 5.27 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.26 Other | | 0.5844 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 946449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946449 -379.44893 -379.44893 -50.183761 243.64156 -149.13622 -245.05663 -379.44893 0 946500 -379.44913 -379.44913 -3.4379476 -0.0062352125 -0.95257005 -9.3550375 -379.44913 0 946600 -379.44914 -379.44914 0.69671171 0.76564259 0.20016879 1.1243238 -379.44914 0 946700 -379.44914 -379.44914 -0.25324221 -0.20862826 -0.34008769 -0.21101067 -379.44914 0 946738 -379.44914 -379.44914 -0.012307703 -0.014568019 -0.010803946 -0.011551144 -379.44914 0 Loop time of 2.68302 on 1 procs for 289 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 = -379.448927766 -379.449143668 -379.449143668 Force two-norm initial, final = 0.339271 2.62959e-05 Force max component initial, final = 0.216195 1.28503e-05 Final line search alpha, max atom move = 1 1.28503e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2578 | 2.2578 | 2.2578 | 0.0 | 84.15 Neigh | 0.17211 | 0.17211 | 0.17211 | 0.0 | 6.41 Comm | 0.067708 | 0.067708 | 0.067708 | 0.0 | 2.52 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.016927 | 0.016927 | 0.016927 | 0.0 | 0.63 Other | | 0.1684 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946738 -379.48955 -379.48955 -97.625872 319.11512 -238.68579 -373.30694 -379.48955 0 946800 -379.49003 -379.49003 -1.7630787 -2.9874108 -0.4114233 -1.890402 -379.49003 0 946900 -379.49006 -379.49006 0.69263716 0.92140073 1.2100047 -0.053493998 -379.49006 0 947000 -379.49006 -379.49006 -0.12778673 0.3598016 -0.14530141 -0.59786038 -379.49006 0 947100 -379.49006 -379.49006 0.020358584 0.021320102 0.023305787 0.016449865 -379.49006 0 947115 -379.49006 -379.49006 0.022658606 0.015719014 0.004648226 0.047608577 -379.49006 0 Loop time of 3.61285 on 1 procs for 377 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 = -379.489552943 -379.490060371 -379.490060371 Force two-norm initial, final = 0.49361 5.00113e-05 Force max component initial, final = 0.329327 4.20019e-05 Final line search alpha, max atom move = 1 4.20019e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9771 | 2.9771 | 2.9771 | 0.0 | 82.40 Neigh | 0.31222 | 0.31222 | 0.31222 | 0.0 | 8.64 Comm | 0.096002 | 0.096002 | 0.096002 | 0.0 | 2.66 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.02 Other | | 0.2264 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947115 -379.5411 -379.5411 -117.01861 433.26271 -322.78968 -461.52884 -379.5411 0 947200 -379.54188 -379.54188 21.007358 18.326681 21.800002 22.895391 -379.54188 0 947300 -379.5419 -379.5419 0.29262056 -0.28057611 0.97713647 0.18130131 -379.5419 0 947400 -379.5419 -379.5419 0.35517659 0.15369517 0.38349603 0.52833858 -379.5419 0 947500 -379.5419 -379.5419 -0.023971429 0.058299624 0.013139094 -0.143353 -379.5419 0 947600 -379.5419 -379.5419 -0.00041719584 -0.00010890159 -0.00074832087 -0.00039436505 -379.5419 0 947700 -379.5419 -379.5419 -6.1792199e-05 -4.3147521e-05 -7.3783512e-05 -6.8445563e-05 -379.5419 0 947800 -379.5419 -379.5419 -3.4582311e-07 -1.8190009e-07 -4.2457746e-08 -8.1311151e-07 -379.5419 0 947831 -379.5419 -379.5419 -4.5311582e-08 3.0474332e-08 1.4716981e-07 -3.1357889e-07 -379.5419 0 Loop time of 6.54473 on 1 procs for 716 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 = -379.541098516 -379.541899898 -379.541899898 Force two-norm initial, final = 0.64103 3.17258e-10 Force max component initial, final = 0.407123 2.76634e-10 Final line search alpha, max atom move = 1 2.76634e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6173 | 5.6173 | 5.6173 | 0.0 | 85.83 Neigh | 0.50463 | 0.50463 | 0.50463 | 0.0 | 7.71 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 2.05 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.018692 | 0.018692 | 0.018692 | 0.0 | 0.29 Other | | 0.2694 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 947831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947831 -379.59741 -379.59741 -99.945709 593.78614 -398.84689 -494.77638 -379.59741 0 947900 -379.5984 -379.5984 -88.124217 -107.33535 -119.98075 -37.056559 -379.5984 0 948000 -379.59844 -379.59844 0.89791264 6.4780484 1.2236682 -5.0079786 -379.59844 0 948100 -379.59844 -379.59844 -0.02798761 -1.0002459 -0.34164088 1.257924 -379.59844 0 948200 -379.59844 -379.59844 1.0181232 0.29924158 1.4134298 1.3416982 -379.59844 0 948300 -379.59844 -379.59844 -0.025514054 0.069134842 -0.21970892 0.07403192 -379.59844 0 948400 -379.59844 -379.59844 -0.019186076 0.00061079436 0.016802719 -0.074971742 -379.59844 0 948500 -379.59844 -379.59844 -0.037708085 -0.053287366 -0.019975191 -0.039861698 -379.59844 0 948600 -379.59844 -379.59844 0.0015654877 0.021132804 -0.018154317 0.0017179761 -379.59844 0 948700 -379.59844 -379.59844 5.0353758e-07 1.7603741e-06 1.7809848e-06 -2.0307462e-06 -379.59844 0 948800 -379.59844 -379.59844 5.289608e-08 -1.3958025e-07 -1.1064845e-07 4.0891694e-07 -379.59844 0 948821 -379.59844 -379.59844 -5.5568999e-08 -5.7353299e-08 -4.6676694e-08 -6.2677004e-08 -379.59844 0 Loop time of 8.92292 on 1 procs for 990 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 = -379.597408552 -379.598439659 -379.598439659 Force two-norm initial, final = 0.780823 1.02948e-10 Force max component initial, final = 0.523741 5.5288e-11 Final line search alpha, max atom move = 1 5.5288e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5945 | 7.5945 | 7.5945 | 0.0 | 85.11 Neigh | 0.42582 | 0.42582 | 0.42582 | 0.0 | 4.77 Comm | 0.27439 | 0.27439 | 0.27439 | 0.0 | 3.08 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 0.02 Other | | 0.6255 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 948821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948821 -379.65321 -379.65321 -51.192963 732.20677 -417.70077 -468.08489 -379.65321 0 948900 -379.65415 -379.65415 -5.5115583 -10.082883 -5.8819922 -0.56979947 -379.65415 0 949000 -379.65417 -379.65417 -1.0227121 -0.54522041 -1.0253206 -1.4975954 -379.65417 0 949100 -379.65417 -379.65417 0.2514509 0.74539886 0.458526 -0.44957217 -379.65417 0 949200 -379.65417 -379.65417 -0.14633366 0.011076755 -0.23876173 -0.211316 -379.65417 0 949300 -379.65417 -379.65417 0.0095116537 0.02380524 0.011817761 -0.0070880397 -379.65417 0 949400 -379.65417 -379.65417 -0.0060376748 -0.0035889582 -0.010964199 -0.0035598673 -379.65417 0 949500 -379.65417 -379.65417 9.5690274e-05 0.00013094975 9.4639631e-05 6.1481444e-05 -379.65417 0 949567 -379.65417 -379.65417 1.1797922e-07 8.9833615e-06 -1.2604377e-08 -8.6168194e-06 -379.65417 0 Loop time of 6.7437 on 1 procs for 746 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 = -379.653212994 -379.654170538 -379.654170538 Force two-norm initial, final = 0.861526 1.109e-08 Force max component initial, final = 0.645758 7.91936e-09 Final line search alpha, max atom move = 1 7.91936e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7222 | 5.7222 | 5.7222 | 0.0 | 84.85 Neigh | 0.36752 | 0.36752 | 0.36752 | 0.0 | 5.45 Comm | 0.21757 | 0.21757 | 0.21757 | 0.0 | 3.23 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.03 Other | | 0.4344 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949567 -379.69949 -379.69949 -128.53522 608.32635 -539.92945 -454.00254 -379.69949 0 949600 -379.70027 -379.70027 40.785874 64.435995 49.715901 8.2057273 -379.70027 0 949700 -379.70033 -379.70033 7.5838052 19.12886 18.612454 -14.989898 -379.70033 0 949800 -379.70034 -379.70034 -1.4174306 -6.0561567 -4.385049 6.1889138 -379.70034 0 949900 -379.70034 -379.70034 0.019385156 0.60528389 -0.15624062 -0.3908878 -379.70034 0 950000 -379.70034 -379.70034 -0.11801221 -0.3181611 -0.07478488 0.038909341 -379.70034 0 950100 -379.70034 -379.70034 -0.0021229903 -0.012127095 0.0045141493 0.0012439748 -379.70034 0 950200 -379.70034 -379.70034 -0.00038165939 -0.00067631557 7.0973153e-05 -0.00053963575 -379.70034 0 950300 -379.70034 -379.70034 2.8238269e-07 -7.2907732e-05 7.613299e-05 -2.3781093e-06 -379.70034 0 950400 -379.70034 -379.70034 -7.3622883e-08 -6.4906894e-08 -7.4424111e-08 -8.1537644e-08 -379.70034 0 950439 -379.70034 -379.70034 9.6343578e-09 1.4022937e-08 -8.9385564e-10 1.5773992e-08 -379.70034 0 Loop time of 8.4698 on 1 procs for 872 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 = -379.69948684 -379.700338646 -379.700338646 Force two-norm initial, final = 0.830666 2.38436e-11 Force max component initial, final = 0.53648 1.3912e-11 Final line search alpha, max atom move = 1 1.3912e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0605 | 6.0605 | 6.0605 | 0.0 | 71.55 Neigh | 0.98888 | 0.98888 | 0.98888 | 0.0 | 11.68 Comm | 0.348 | 0.348 | 0.348 | 0.0 | 4.11 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.018424 | 0.018424 | 0.018424 | 0.0 | 0.22 Other | | 1.054 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 209 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950439 -379.72703 -379.72703 -70.149527 601.2474 -565.12247 -246.57351 -379.72703 0 950500 -379.72743 -379.72743 -3.0643004 -0.91278104 -5.2996154 -2.9805046 -379.72743 0 950600 -379.72743 -379.72743 1.717695 1.4891586 2.1438015 1.5201247 -379.72743 0 950700 -379.72743 -379.72743 0.63804841 0.29994172 1.8768333 -0.2626298 -379.72743 0 950800 -379.72743 -379.72743 0.99517149 1.8438401 0.92228201 0.21939237 -379.72743 0 950900 -379.72743 -379.72743 0.045303436 0.16017187 -0.13051187 0.10625031 -379.72743 0 951000 -379.72743 -379.72743 0.022544635 0.098153025 0.022193865 -0.052712986 -379.72743 0 951100 -379.72743 -379.72743 0.039469118 0.027999899 0.070959407 0.019448049 -379.72743 0 951200 -379.72743 -379.72743 -0.0031070387 -0.0036394499 -0.0010358162 -0.0046458501 -379.72743 0 951275 -379.72743 -379.72743 6.2748477e-06 4.5170307e-06 8.4469826e-06 5.8605297e-06 -379.72743 0 Loop time of 7.31446 on 1 procs for 836 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 = -379.727029987 -379.727434781 -379.727434781 Force two-norm initial, final = 0.763086 9.99791e-09 Force max component initial, final = 0.530185 7.45057e-09 Final line search alpha, max atom move = 1 7.45057e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2463 | 6.2463 | 6.2463 | 0.0 | 85.40 Neigh | 0.15584 | 0.15584 | 0.15584 | 0.0 | 2.13 Comm | 0.20104 | 0.20104 | 0.20104 | 0.0 | 2.75 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.25 Other | | 0.6928 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 951275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951275 -379.72889 -379.72889 -26.734216 542.44198 -562.71623 -59.928394 -379.72889 0 951300 -379.72909 -379.72909 -3.9748202 -1.2192415 -2.6126248 -8.0925944 -379.72909 0 951400 -379.7291 -379.7291 0.16774493 0.054349075 -0.086275518 0.53516122 -379.7291 0 951500 -379.7291 -379.7291 -0.36891449 -1.0565549 -0.54390538 0.49371684 -379.7291 0 951600 -379.7291 -379.7291 -0.21125005 -0.10645813 -0.087580367 -0.43971167 -379.7291 0 951700 -379.7291 -379.7291 0.0002179094 -0.0085397611 -0.0010430109 0.0102365 -379.7291 0 951800 -379.7291 -379.7291 -0.00071297091 0.0014694442 -0.00099400972 -0.0026143472 -379.7291 0 951900 -379.7291 -379.7291 -3.419946e-07 0.00017357237 -0.00027220572 9.7607366e-05 -379.7291 0 951992 -379.7291 -379.7291 6.0209186e-06 9.8602364e-06 9.8446354e-06 -1.6421161e-06 -379.7291 0 Loop time of 6.29535 on 1 procs for 717 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 = -379.728894054 -379.729099824 -379.729099824 Force two-norm initial, final = 0.691825 1.56778e-08 Force max component initial, final = 0.496182 8.69145e-09 Final line search alpha, max atom move = 1 8.69145e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3406 | 5.3406 | 5.3406 | 0.0 | 84.83 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 2.30 Comm | 0.286 | 0.286 | 0.286 | 0.0 | 4.54 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.03 Other | | 0.522 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 951992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951992 -379.69714 -379.69714 80.109421 462.57523 -551.57793 329.33096 -379.69714 0 952000 -379.69743 -379.69743 -135.17134 -247.19819 -115.93986 -42.375972 -379.69743 0 952100 -379.6976 -379.6976 13.30537 26.253252 13.177347 0.48551035 -379.6976 0 952200 -379.69761 -379.69761 1.1853613 1.8777035 2.1891165 -0.51073599 -379.69761 0 952300 -379.69761 -379.69761 -0.66240447 -0.12665871 0.051617005 -1.9121717 -379.69761 0 952400 -379.69761 -379.69761 1.0941823 1.2118541 1.0745554 0.99613747 -379.69761 0 952500 -379.69761 -379.69761 -0.18033181 -0.24623962 -0.13725352 -0.1575023 -379.69761 0 952600 -379.69761 -379.69761 0.11505978 0.091836721 0.081821656 0.17152097 -379.69761 0 952700 -379.69761 -379.69761 0.00065202381 0.0062299759 -0.0086283322 0.0043544277 -379.69761 0 952800 -379.69761 -379.69761 -2.2344206e-05 -0.00054746442 0.0002421702 0.00023826161 -379.69761 0 952900 -379.69761 -379.69761 -1.5812085e-08 1.7598072e-07 -1.2406796e-07 -9.934901e-08 -379.69761 0 953000 -379.69761 -379.69761 -6.4975762e-09 -9.5079023e-09 -2.7925573e-09 -7.1922689e-09 -379.69761 0 953011 -379.69761 -379.69761 1.0370627e-08 1.2281316e-08 5.5100283e-09 1.3320536e-08 -379.69761 0 Loop time of 9.51335 on 1 procs for 1019 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 = -379.697138473 -379.697608326 -379.697608326 Force two-norm initial, final = 0.703621 1.86516e-11 Force max component initial, final = 0.486351 1.17446e-11 Final line search alpha, max atom move = 1 1.17446e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6367 | 7.6367 | 7.6367 | 0.0 | 80.27 Neigh | 0.66962 | 0.66962 | 0.66962 | 0.0 | 7.04 Comm | 0.24678 | 0.24678 | 0.24678 | 0.0 | 2.59 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.01 Modify | 0.035255 | 0.035255 | 0.035255 | 0.0 | 0.37 Other | | 0.9246 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 171 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 : 953011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953011 -379.62805 -379.62805 147.59899 306.46833 -522.42798 658.75662 -379.62805 0 953100 -379.62957 -379.62957 -5.5953824 2.9343213 1.3848715 -21.10534 -379.62957 0 953200 -379.6296 -379.6296 2.0000291 -0.2402452 7.8326408 -1.5923083 -379.6296 0 953300 -379.6296 -379.6296 -0.088764398 -0.60143052 -0.22876729 0.56390462 -379.6296 0 953400 -379.6296 -379.6296 -0.75588966 -0.079737621 -4.1203299 1.9323985 -379.6296 0 953500 -379.6296 -379.6296 0.031052359 -0.0016582313 0.034788955 0.060026353 -379.6296 0 953600 -379.6296 -379.6296 0.00064273591 -0.0010384836 0.0054862751 -0.0025195838 -379.6296 0 953700 -379.6296 -379.6296 2.1764697e-05 2.8879036e-05 -0.00015463911 0.00019105417 -379.6296 0 953800 -379.6296 -379.6296 -4.3607519e-08 5.1012473e-09 -8.1647298e-08 -5.4276505e-08 -379.6296 0 953809 -379.6296 -379.6296 8.2397057e-09 5.8793359e-09 8.1244338e-09 1.0715347e-08 -379.6296 0 Loop time of 7.41305 on 1 procs for 798 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 = -379.628048633 -379.629601586 -379.629601586 Force two-norm initial, final = 0.810814 3.49844e-11 Force max component initial, final = 0.580889 9.44753e-12 Final line search alpha, max atom move = 1 9.44753e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9551 | 5.9551 | 5.9551 | 0.0 | 80.33 Neigh | 0.61395 | 0.61395 | 0.61395 | 0.0 | 8.28 Comm | 0.16649 | 0.16649 | 0.16649 | 0.0 | 2.25 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.02 Other | | 0.6754 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953809 -379.52241 -379.52241 240.55165 181.27322 -455.9805 996.36223 -379.52241 0 953900 -379.52563 -379.52563 -10.471986 -47.356234 5.9165451 10.02373 -379.52563 0 954000 -379.52569 -379.52569 2.6749725 0.7692385 4.8202452 2.4354339 -379.52569 0 954100 -379.52569 -379.52569 -0.049116223 -0.056303526 -0.085450502 -0.0055946427 -379.52569 0 954200 -379.52569 -379.52569 2.2720181e-05 3.1220303e-05 -0.00011714572 0.00015408596 -379.52569 0 954300 -379.52569 -379.52569 5.3413163e-07 4.4684359e-07 7.9218411e-07 3.6336717e-07 -379.52569 0 954400 -379.52569 -379.52569 1.6801101e-10 -1.2133066e-09 5.2195714e-09 -3.5022317e-09 -379.52569 0 954449 -379.52569 -379.52569 -3.1050444e-09 -4.4413687e-10 -5.1744755e-09 -3.6965208e-09 -379.52569 0 Loop time of 5.86556 on 1 procs for 640 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 = -379.52240863 -379.525690454 -379.525690454 Force two-norm initial, final = 1.01932 7.10036e-12 Force max component initial, final = 0.878687 4.56516e-12 Final line search alpha, max atom move = 1 4.56516e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.502 | 4.502 | 4.502 | 0.0 | 76.75 Neigh | 0.41438 | 0.41438 | 0.41438 | 0.0 | 7.06 Comm | 0.23552 | 0.23552 | 0.23552 | 0.0 | 4.02 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.02 Other | | 0.7119 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 954449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954449 -379.38517 -379.38517 256.57876 -63.014851 -406.8138 1239.5649 -379.38517 0 954500 -379.39007 -379.39007 8.0233742 23.270363 -17.657618 18.457377 -379.39007 0 954600 -379.39028 -379.39028 -8.8349889 -1.0685671 -7.3922519 -18.044148 -379.39028 0 954700 -379.39028 -379.39028 0.29894887 1.4082789 1.9348851 -2.4463175 -379.39028 0 954800 -379.39028 -379.39028 0.71682512 0.54800088 0.48450037 1.1179741 -379.39028 0 954900 -379.39028 -379.39028 0.7540624 0.52713469 0.65076398 1.0842885 -379.39028 0 955000 -379.39028 -379.39028 0.0031852243 0.0017818688 0.0051320344 0.0026417697 -379.39028 0 955100 -379.39028 -379.39028 0.0015133273 0.0027013445 0.00051596989 0.0013226676 -379.39028 0 955137 -379.39028 -379.39028 -0.00023344163 -0.00085021294 0.00028934881 -0.00013946077 -379.39028 0 Loop time of 6.33204 on 1 procs for 688 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 = -379.385173033 -379.390280827 -379.390280827 Force two-norm initial, final = 1.20764 8.06963e-07 Force max component initial, final = 1.09337 7.50154e-07 Final line search alpha, max atom move = 1 7.50154e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7816 | 4.7816 | 4.7816 | 0.0 | 75.51 Neigh | 0.48989 | 0.48989 | 0.48989 | 0.0 | 7.74 Comm | 0.34442 | 0.34442 | 0.34442 | 0.0 | 5.44 Output | 0.016588 | 0.016588 | 0.016588 | 0.0 | 0.26 Modify | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.28 Other | | 0.6817 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955137 -379.22481 -379.22481 329.69247 -200.61159 -293.06626 1482.7553 -379.22481 0 955200 -379.2315 -379.2315 -100.33582 -100.38433 -205.24001 4.6168668 -379.2315 0 955300 -379.23178 -379.23178 -22.481879 -11.810033 -24.627552 -31.008051 -379.23178 0 955400 -379.23181 -379.23181 3.302944 8.3695583 7.7759847 -6.2367109 -379.23181 0 955500 -379.23181 -379.23181 -0.065257659 -0.040573926 0.081252137 -0.23645119 -379.23181 0 955600 -379.23181 -379.23181 0.0059946226 -0.082950205 -0.097447207 0.19838128 -379.23181 0 955700 -379.23181 -379.23181 -0.010393962 0.0041921981 -0.017396439 -0.017977646 -379.23181 0 955800 -379.23181 -379.23181 0.0013493542 0.012761705 -0.0056045476 -0.0031090942 -379.23181 0 955900 -379.23181 -379.23181 -0.00036434079 -0.00034684738 -0.000482711 -0.00026346399 -379.23181 0 955932 -379.23181 -379.23181 -2.5977053e-06 6.7692825e-07 -5.7705954e-06 -2.6994488e-06 -379.23181 0 Loop time of 7.70372 on 1 procs for 795 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 = -379.224811743 -379.231806203 -379.231806203 Force two-norm initial, final = 1.41149 7.26727e-09 Force max component initial, final = 1.30814 5.09272e-09 Final line search alpha, max atom move = 1 5.09272e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2569 | 6.2569 | 6.2569 | 0.0 | 81.22 Neigh | 0.89534 | 0.89534 | 0.89534 | 0.0 | 11.62 Comm | 0.20485 | 0.20485 | 0.20485 | 0.0 | 2.66 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.02 Other | | 0.3445 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 176 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 : 955932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955932 -379.05294 -379.05294 475.93298 -298.72876 -110.01728 1836.545 -379.05294 0 956000 -379.06173 -379.06173 91.487421 47.404789 125.76527 101.2922 -379.06173 0 956100 -379.06202 -379.06202 11.701046 11.83491 16.135344 7.1328837 -379.06202 0 956200 -379.06204 -379.06204 -0.62008312 0.85262285 -0.52066743 -2.1922048 -379.06204 0 956300 -379.06204 -379.06204 -0.17366917 0.13605984 -1.1619071 0.50483969 -379.06204 0 956400 -379.06204 -379.06204 -0.01136455 -0.11030346 0.047676594 0.028533217 -379.06204 0 956483 -379.06204 -379.06204 -0.0039422762 -0.0064307412 -0.0024513997 -0.0029446877 -379.06204 0 Loop time of 5.55672 on 1 procs for 551 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.052937304 -379.062038706 -379.062038706 Force two-norm initial, final = 1.71234 9.6334e-06 Force max component initial, final = 1.62071 5.6785e-06 Final line search alpha, max atom move = 1 5.6785e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0909 | 4.0909 | 4.0909 | 0.0 | 73.62 Neigh | 0.69987 | 0.69987 | 0.69987 | 0.0 | 12.60 Comm | 0.22934 | 0.22934 | 0.22934 | 0.0 | 4.13 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.017509 | 0.017509 | 0.017509 | 0.0 | 0.32 Other | | 0.5189 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 175 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 : 956483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956483 -378.8812 -378.8812 458.65532 -327.97918 -217.96943 1921.9146 -378.8812 0 956500 -378.88895 -378.88895 -19.797782 -58.889998 -115.54687 115.04352 -378.88895 0 956600 -378.89059 -378.89059 29.017652 70.856129 47.922915 -31.726089 -378.89059 0 956700 -378.89064 -378.89064 -6.6707842 0.53533732 -20.793255 0.24556549 -378.89064 0 956800 -378.89065 -378.89065 -1.1810169 -0.28143648 -1.7868646 -1.4747495 -378.89065 0 956900 -378.89065 -378.89065 -0.0041443338 -0.0064067837 -0.00049880019 -0.0055274176 -378.89065 0 957000 -378.89065 -378.89065 -0.00016898314 0.00034330492 -0.00083069594 -1.9558412e-05 -378.89065 0 957052 -378.89065 -378.89065 0.00012426639 0.00010211061 0.00014530547 0.00012538309 -378.89065 0 Loop time of 5.46779 on 1 procs for 569 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 = -378.881200313 -378.890646192 -378.890646192 Force two-norm initial, final = 1.79813 1.92553e-07 Force max component initial, final = 1.69671 1.28329e-07 Final line search alpha, max atom move = 1 1.28329e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.18 | 4.18 | 4.18 | 0.0 | 76.45 Neigh | 0.62382 | 0.62382 | 0.62382 | 0.0 | 11.41 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 2.21 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.02 Other | | 0.5417 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957052 -378.71668 -378.71668 377.3649 -397.26842 -166.11124 1695.4743 -378.71668 0 957100 -378.72446 -378.72446 -159.44547 -119.3745 -148.64396 -210.31796 -378.72446 0 957200 -378.7248 -378.7248 -0.3699734 -1.3126638 2.4135861 -2.2108425 -378.7248 0 957300 -378.72481 -378.72481 0.10982265 -2.7733762 -2.9772847 6.0801288 -378.72481 0 957400 -378.72481 -378.72481 -0.018563238 0.086134746 0.03138454 -0.173209 -378.72481 0 957500 -378.72481 -378.72481 -0.0041780828 -0.0042610425 0.021265811 -0.029539017 -378.72481 0 957600 -378.72481 -378.72481 -1.7182312e-05 4.3023511e-05 -7.1693961e-05 -2.2876487e-05 -378.72481 0 957620 -378.72481 -378.72481 -9.8511259e-06 -9.7119418e-07 -7.6291674e-05 4.7709491e-05 -378.72481 0 Loop time of 5.45345 on 1 procs for 568 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 = -378.716682065 -378.72480852 -378.72480852 Force two-norm initial, final = 1.61296 8.00853e-08 Force max component initial, final = 1.49739 6.7399e-08 Final line search alpha, max atom move = 1 6.7399e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3472 | 4.3472 | 4.3472 | 0.0 | 79.72 Neigh | 0.64617 | 0.64617 | 0.64617 | 0.0 | 11.85 Comm | 0.17493 | 0.17493 | 0.17493 | 0.0 | 3.21 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.017467 | 0.017467 | 0.017467 | 0.0 | 0.32 Other | | 0.2674 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 140 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 : 957620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957620 -378.75332 -378.75332 -55.477213 3.3387667 99.518707 -269.28911 -378.75332 0 957700 -378.75353 -378.75353 -5.4892726 -2.7316739 7.1667137 -20.902857 -378.75353 0 957800 -378.75354 -378.75354 0.204341 0.067250468 -0.69258999 1.2383625 -378.75354 0 957900 -378.75354 -378.75354 -0.10958647 -0.14418298 -0.24317609 0.058599651 -378.75354 0 958000 -378.75354 -378.75354 -0.00021888598 0.0011586928 -0.00038696404 -0.0014283867 -378.75354 0 958084 -378.75354 -378.75354 -8.6081147e-05 -0.0012713803 0.00013403342 0.00087910341 -378.75354 0 Loop time of 4.17974 on 1 procs for 464 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 = -378.753319548 -378.753538287 -378.753538287 Force two-norm initial, final = 0.264253 1.41658e-06 Force max component initial, final = 0.237908 1.12317e-06 Final line search alpha, max atom move = 1 1.12317e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3242 | 3.3242 | 3.3242 | 0.0 | 79.53 Neigh | 0.25219 | 0.25219 | 0.25219 | 0.0 | 6.03 Comm | 0.22914 | 0.22914 | 0.22914 | 0.0 | 5.48 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.02 Other | | 0.373 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 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 : 958084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958084 -378.59441 -378.59441 351.78066 -464.0184 -58.643832 1578.0042 -378.59441 0 958100 -378.60018 -378.60018 -94.983026 -261.42122 -293.09023 269.56237 -378.60018 0 958200 -378.60126 -378.60126 -16.068181 -13.809092 -21.676402 -12.719048 -378.60126 0 958300 -378.6013 -378.6013 -12.209006 -5.7229248 -15.944526 -14.959568 -378.6013 0 958400 -378.6013 -378.6013 0.25417441 2.6986068 -1.4582402 -0.47784331 -378.6013 0 958500 -378.60131 -378.60131 -0.0036883141 0.025741983 -0.014958541 -0.021848385 -378.60131 0 958600 -378.60131 -378.60131 -0.17251051 -0.19188261 -0.1423235 -0.18332543 -378.60131 0 958637 -378.60131 -378.60131 0.0035313203 -0.00032851896 0.0086371871 0.0022852927 -378.60131 0 Loop time of 5.3049 on 1 procs for 553 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 = -378.594408365 -378.601305006 -378.601305006 Force two-norm initial, final = 1.51525 1.17284e-05 Force max component initial, final = 1.39404 7.63213e-06 Final line search alpha, max atom move = 1 7.63213e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0476 | 4.0476 | 4.0476 | 0.0 | 76.30 Neigh | 0.53912 | 0.53912 | 0.53912 | 0.0 | 10.16 Comm | 0.2229 | 0.2229 | 0.2229 | 0.0 | 4.20 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.02 Other | | 0.4939 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 138 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 : 958637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958637 -378.45919 -378.45919 369.05044 -324.91792 -23.442729 1455.512 -378.45919 0 958700 -378.46473 -378.46473 94.836475 60.554668 113.41416 110.5406 -378.46473 0 958800 -378.46491 -378.46491 1.4786046 24.016854 26.849567 -46.430607 -378.46491 0 958900 -378.46493 -378.46493 -1.7202282 -0.86907159 -3.6130328 -0.6785802 -378.46493 0 959000 -378.46493 -378.46493 -0.16099209 -0.21539538 -0.23121762 -0.036363266 -378.46493 0 959100 -378.46493 -378.46493 -0.011318724 -0.030850012 -0.0018639401 -0.001242219 -378.46493 0 959168 -378.46493 -378.46493 -0.0024173126 -0.0093618794 0.00076264181 0.0013472998 -378.46493 0 Loop time of 5.01037 on 1 procs for 531 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 = -378.459194466 -378.464932318 -378.464932318 Force two-norm initial, final = 1.37419 8.62658e-06 Force max component initial, final = 1.28624 8.27714e-06 Final line search alpha, max atom move = 1 8.27714e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.86 | 3.86 | 3.86 | 0.0 | 77.04 Neigh | 0.52998 | 0.52998 | 0.52998 | 0.0 | 10.58 Comm | 0.20514 | 0.20514 | 0.20514 | 0.0 | 4.09 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.02 Other | | 0.4139 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959168 -378.34435 -378.34435 328.65059 -260.97765 17.078016 1229.8514 -378.34435 0 959200 -378.34823 -378.34823 25.074888 21.307088 -2.8316569 56.749232 -378.34823 0 959300 -378.34851 -378.34851 -11.828496 -4.0960441 -24.113324 -7.2761192 -378.34851 0 959400 -378.34852 -378.34852 -1.4124417 -1.6297334 -1.0769694 -1.5306222 -378.34852 0 959500 -378.34852 -378.34852 -0.70395737 -0.6677353 -0.51103714 -0.93309967 -378.34852 0 959600 -378.34852 -378.34852 -0.07524392 -0.062586843 -0.18014611 0.017001192 -378.34852 0 959700 -378.34852 -378.34852 0.0004187741 -0.0051321663 0.0019586604 0.0044298282 -378.34852 0 959800 -378.34852 -378.34852 -3.7879277e-06 -4.9771456e-06 -2.6237315e-06 -3.7629061e-06 -378.34852 0 959900 -378.34852 -378.34852 -2.0282895e-07 -1.2364557e-07 -2.5971548e-07 -2.2512582e-07 -378.34852 0 959924 -378.34852 -378.34852 1.4852795e-08 3.09019e-07 4.1868443e-07 -6.8314505e-07 -378.34852 0 Loop time of 6.89056 on 1 procs for 756 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 = -378.344349028 -378.348520497 -378.348520497 Force two-norm initial, final = 1.16085 7.6425e-10 Force max component initial, final = 1.08719 6.03881e-10 Final line search alpha, max atom move = 1 6.03881e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5845 | 5.5845 | 5.5845 | 0.0 | 81.05 Neigh | 0.53119 | 0.53119 | 0.53119 | 0.0 | 7.71 Comm | 0.24513 | 0.24513 | 0.24513 | 0.0 | 3.56 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.02 Other | | 0.5277 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 959924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959924 -378.25129 -378.25129 213.19273 -369.74313 -41.948018 1051.2693 -378.25129 0 960000 -378.25408 -378.25408 9.415379 18.038217 9.0366317 1.1712886 -378.25408 0 960100 -378.25417 -378.25417 -7.188499 -16.444923 -18.227176 13.106602 -378.25417 0 960200 -378.25418 -378.25418 1.0275978 -1.0324079 0.41754925 3.6976521 -378.25418 0 960300 -378.25418 -378.25418 -0.84423848 -0.92763327 -0.6034228 -1.0016594 -378.25418 0 960400 -378.25418 -378.25418 0.11900063 -0.43955988 0.17404513 0.62251663 -378.25418 0 960500 -378.25418 -378.25418 0.13402954 0.23324102 0.13757425 0.031273342 -378.25418 0 960600 -378.25418 -378.25418 -0.029317311 -0.029723791 0.018662754 -0.076890896 -378.25418 0 960629 -378.25418 -378.25418 -2.8481948e-05 -0.00057757761 0.00085206981 -0.00035993804 -378.25418 0 Loop time of 6.58262 on 1 procs for 705 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 = -378.251292075 -378.254183551 -378.254183551 Force two-norm initial, final = 1.0212 8.43269e-06 Force max component initial, final = 0.92961 1.8074e-06 Final line search alpha, max atom move = 1 1.8074e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2467 | 5.2467 | 5.2467 | 0.0 | 79.70 Neigh | 0.47424 | 0.47424 | 0.47424 | 0.0 | 7.20 Comm | 0.26341 | 0.26341 | 0.26341 | 0.0 | 4.00 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.038128 | 0.038128 | 0.038128 | 0.0 | 0.58 Other | | 0.5599 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 960629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960629 -378.1809 -378.1809 262.83703 -237.45836 88.558945 937.4105 -378.1809 0 960700 -378.18282 -378.18282 42.701025 70.1251 23.973408 34.004568 -378.18282 0 960800 -378.18293 -378.18293 0.51198258 -4.1443691 -1.2233303 6.9036471 -378.18293 0 960900 -378.18294 -378.18294 0.60172404 0.56754778 1.9176844 -0.68006009 -378.18294 0 961000 -378.18294 -378.18294 0.037775874 0.22768257 0.30039128 -0.41474623 -378.18294 0 961100 -378.18294 -378.18294 0.085673835 0.70418523 -0.028533629 -0.41863009 -378.18294 0 961200 -378.18294 -378.18294 -0.17756787 -0.24152979 -0.278757 -0.012416823 -378.18294 0 961300 -378.18294 -378.18294 0.0039621516 -0.032276847 0.06120147 -0.017038168 -378.18294 0 961400 -378.18294 -378.18294 6.298606e-06 0.00029537002 0.00035415179 -0.00063062599 -378.18294 0 961500 -378.18294 -378.18294 -1.5785743e-07 3.30058e-07 -7.4810028e-08 -7.2882028e-07 -378.18294 0 961597 -378.18294 -378.18294 -1.9749542e-09 -1.1483199e-09 -1.8411289e-09 -2.9354138e-09 -378.18294 0 Loop time of 8.8772 on 1 procs for 968 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 = -378.180896394 -378.182941858 -378.182941858 Force two-norm initial, final = 0.883839 5.19867e-12 Force max component initial, final = 0.829136 2.5963e-12 Final line search alpha, max atom move = 1 2.5963e-12 Iterations, force evaluations = 968 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9645 | 6.9645 | 6.9645 | 0.0 | 78.45 Neigh | 0.69397 | 0.69397 | 0.69397 | 0.0 | 7.82 Comm | 0.41978 | 0.41978 | 0.41978 | 0.0 | 4.73 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0021143 | 0.0021143 | 0.0021143 | 0.0 | 0.02 Other | | 0.7965 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961597 -378.13545 -378.13545 141.14998 -180.02866 51.676594 551.80201 -378.13545 0 961600 -378.13552 -378.13552 268.70293 498.23384 264.53887 43.336096 -378.13552 0 961700 -378.13632 -378.13632 2.2190172 -2.7311041 1.9702066 7.4179491 -378.13632 0 961800 -378.13634 -378.13634 6.3053197 6.9749044 10.586355 1.3546995 -378.13634 0 961900 -378.13635 -378.13635 -0.38949116 -0.72120104 -1.8001467 1.3528743 -378.13635 0 962000 -378.13635 -378.13635 0.00098967789 0.12088441 -0.047805221 -0.070110159 -378.13635 0 962100 -378.13635 -378.13635 -0.00036564792 -0.0013311015 0.001834682 -0.0016005242 -378.13635 0 962113 -378.13635 -378.13635 3.7282579e-06 2.6216008e-05 -0.00022057598 0.00020554474 -378.13635 0 Loop time of 4.71361 on 1 procs for 516 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 = -378.135450234 -378.136345103 -378.136345103 Force two-norm initial, final = 0.533372 4.37053e-07 Force max component initial, final = 0.488204 1.95174e-07 Final line search alpha, max atom move = 1 1.95174e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.778 | 3.778 | 3.778 | 0.0 | 80.15 Neigh | 0.34623 | 0.34623 | 0.34623 | 0.0 | 7.35 Comm | 0.2121 | 0.2121 | 0.2121 | 0.0 | 4.50 Output | 0.016482 | 0.016482 | 0.016482 | 0.0 | 0.35 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.03 Other | | 0.3596 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 962113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962113 -378.11427 -378.11427 -3.8912009 -91.587247 -16.473466 96.38711 -378.11427 0 962200 -378.11441 -378.11441 4.0678424 4.5262457 2.5547301 5.1225514 -378.11441 0 962300 -378.11441 -378.11441 3.136874 6.5508047 2.9337087 -0.07389145 -378.11441 0 962400 -378.11441 -378.11441 -0.89904923 -0.47791935 -1.0019526 -1.2172758 -378.11441 0 962500 -378.11441 -378.11441 -0.090410182 -0.19272266 -0.11746793 0.038960044 -378.11441 0 962600 -378.11441 -378.11441 -0.09659393 -0.11049866 -0.078748456 -0.10053467 -378.11441 0 962700 -378.11441 -378.11441 -0.016081194 -0.00732106 -0.035102938 -0.0058195847 -378.11441 0 962800 -378.11441 -378.11441 -0.082285908 -0.10402093 -0.09716507 -0.045671724 -378.11441 0 962900 -378.11441 -378.11441 -0.00029960774 -0.00065500591 -0.0002065248 -3.7292505e-05 -378.11441 0 963000 -378.11441 -378.11441 -4.9844201e-10 -1.6931762e-07 8.3298841e-08 8.4523457e-08 -378.11441 0 963031 -378.11441 -378.11441 -4.9886648e-08 -2.4005683e-08 -1.0959745e-07 -1.6056815e-08 -378.11441 0 Loop time of 7.98307 on 1 procs for 918 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 = -378.114266777 -378.114410972 -378.114410972 Force two-norm initial, final = 0.133409 1.01127e-10 Force max component initial, final = 0.0852928 9.69821e-11 Final line search alpha, max atom move = 1 9.69821e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4224 | 6.4224 | 6.4224 | 0.0 | 80.45 Neigh | 0.22682 | 0.22682 | 0.22682 | 0.0 | 2.84 Comm | 0.39849 | 0.39849 | 0.39849 | 0.0 | 4.99 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Modify | 0.018355 | 0.018355 | 0.018355 | 0.0 | 0.23 Other | | 0.9166 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 963031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963031 -378.11672 -378.11672 -28.022404 14.196263 -6.4867209 -91.776754 -378.11672 0 963100 -378.11676 -378.11676 -1.1610163 -12.942933 1.5871224 7.8727613 -378.11676 0 963200 -378.11676 -378.11676 -0.61266504 -0.50647462 0.13543334 -1.4669538 -378.11676 0 963300 -378.11676 -378.11676 -0.084300344 -0.12617303 0.5554121 -0.6821401 -378.11676 0 963400 -378.11676 -378.11676 -0.015596254 -0.0041644781 -0.043628546 0.0010042622 -378.11676 0 963500 -378.11676 -378.11676 0.00044209224 0.0049541105 -0.0033096168 -0.00031821695 -378.11676 0 963600 -378.11676 -378.11676 6.2936531e-05 -0.00044965314 0.00027164433 0.0003668184 -378.11676 0 963602 -378.11676 -378.11676 1.6757609e-05 4.7927037e-05 -8.5080844e-05 8.7426635e-05 -378.11676 0 Loop time of 4.99296 on 1 procs for 571 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 = -378.116719852 -378.116762128 -378.116762128 Force two-norm initial, final = 0.0853308 1.59611e-07 Force max component initial, final = 0.0812138 7.73647e-08 Final line search alpha, max atom move = 1 7.73647e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1113 | 4.1113 | 4.1113 | 0.0 | 82.34 Neigh | 0.15015 | 0.15015 | 0.15015 | 0.0 | 3.01 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 2.65 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.03 Other | | 0.5979 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 963602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963602 -378.14307 -378.14307 -98.700181 111.28122 3.3551322 -410.73689 -378.14307 0 963700 -378.14338 -378.14338 -12.628433 -14.618402 -17.363463 -5.903435 -378.14338 0 963800 -378.1434 -378.1434 -1.2085374 -2.9827364 0.24435601 -0.88723195 -378.1434 0 963900 -378.1434 -378.1434 -1.6870482 -1.0725463 -1.2735121 -2.7150862 -378.1434 0 964000 -378.1434 -378.1434 0.0078253345 0.04096408 -0.10433685 0.08684877 -378.1434 0 964040 -378.1434 -378.1434 -0.00099565932 0.0064562296 0.022166599 -0.031609807 -378.1434 0 Loop time of 4.16535 on 1 procs for 438 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 = -378.143065827 -378.143404687 -378.143404687 Force two-norm initial, final = 0.385366 3.54057e-05 Force max component initial, final = 0.363455 2.79719e-05 Final line search alpha, max atom move = 1 2.79719e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3244 | 3.3244 | 3.3244 | 0.0 | 79.81 Neigh | 0.36438 | 0.36438 | 0.36438 | 0.0 | 8.75 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 2.70 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.02 Other | | 0.3631 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 964040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964040 -378.19374 -378.19374 -122.52296 138.03132 12.570584 -518.17077 -378.19374 0 964100 -378.19458 -378.19458 -12.469521 -1.4270848 15.04225 -51.023727 -378.19458 0 964200 -378.19461 -378.19461 -0.22532591 -1.3976657 1.614911 -0.89322308 -378.19461 0 964300 -378.19461 -378.19461 1.8527303 2.7246216 0.32892377 2.5046456 -378.19461 0 964400 -378.19461 -378.19461 0.032922591 0.03405681 0.031012899 0.033698063 -378.19461 0 964500 -378.19461 -378.19461 0.00055401583 0.00086831346 0.00024857295 0.00054516109 -378.19461 0 964600 -378.19461 -378.19461 5.8060662e-08 -7.4642101e-06 9.5891309e-06 -1.9507389e-06 -378.19461 0 964700 -378.19461 -378.19461 -2.9050021e-07 -1.3706026e-07 -2.2704575e-07 -5.0739463e-07 -378.19461 0 964745 -378.19461 -378.19461 5.2012499e-10 -9.2834371e-10 -2.7897294e-09 5.2784481e-09 -378.19461 0 Loop time of 6.34917 on 1 procs for 705 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 = -378.193740702 -378.19461047 -378.19461047 Force two-norm initial, final = 0.496488 1.00858e-11 Force max component initial, final = 0.458469 4.67039e-12 Final line search alpha, max atom move = 1 4.67039e-12 Iterations, force evaluations = 705 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1586 | 5.1586 | 5.1586 | 0.0 | 81.25 Neigh | 0.3899 | 0.3899 | 0.3899 | 0.0 | 6.14 Comm | 0.22275 | 0.22275 | 0.22275 | 0.0 | 3.51 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.03 Other | | 0.576 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 964745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964745 -378.26843 -378.26843 -216.39468 148.29141 17.645017 -815.12048 -378.26843 0 964800 -378.27024 -378.27024 36.262756 20.048854 64.070814 24.668601 -378.27024 0 964900 -378.27033 -378.27033 1.2040933 -0.29376708 2.0015649 1.9044822 -378.27033 0 965000 -378.27033 -378.27033 -0.52862873 -0.51956649 0.56695251 -1.6332722 -378.27033 0 965100 -378.27033 -378.27033 -1.4922481 -0.94981731 -2.0730832 -1.4538438 -378.27033 0 965200 -378.27033 -378.27033 0.03186535 -0.12608399 0.48389637 -0.26221634 -378.27033 0 965212 -378.27033 -378.27033 0.026012452 -0.060735335 0.077998654 0.060774037 -378.27033 0 Loop time of 4.38805 on 1 procs for 467 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 = -378.268427205 -378.270327834 -378.270327834 Force two-norm initial, final = 0.763182 0.000116984 Force max component initial, final = 0.7211 6.89878e-05 Final line search alpha, max atom move = 1 6.89878e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3723 | 3.3723 | 3.3723 | 0.0 | 76.85 Neigh | 0.38037 | 0.38037 | 0.38037 | 0.0 | 8.67 Comm | 0.19851 | 0.19851 | 0.19851 | 0.0 | 4.52 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.4356 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 965212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965212 -378.36721 -378.36721 -238.58657 233.13182 34.199688 -983.09121 -378.36721 0 965300 -378.37007 -378.37007 -6.5502873 -11.804486 -13.041782 5.1954061 -378.37007 0 965400 -378.37016 -378.37016 -2.180808 -0.33344241 -3.2251343 -2.9838473 -378.37016 0 965500 -378.37017 -378.37017 1.5177754 1.3304417 0.83714416 2.3857403 -378.37017 0 965600 -378.37017 -378.37017 0.048275504 0.032120034 0.13462974 -0.021923265 -378.37017 0 965693 -378.37017 -378.37017 -0.00085936925 0.019992613 -0.038891135 0.016320415 -378.37017 0 Loop time of 4.82266 on 1 procs for 481 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 = -378.367210334 -378.370165851 -378.370165851 Force two-norm initial, final = 0.933778 5.23037e-05 Force max component initial, final = 0.869494 3.43897e-05 Final line search alpha, max atom move = 1 3.43897e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3945 | 3.3945 | 3.3945 | 0.0 | 70.39 Neigh | 0.64429 | 0.64429 | 0.64429 | 0.0 | 13.36 Comm | 0.23166 | 0.23166 | 0.23166 | 0.0 | 4.80 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Other | | 0.551 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 156 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 : 965693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965693 -378.48913 -378.48913 -306.73759 243.49448 -23.253754 -1140.4535 -378.48913 0 965700 -378.49193 -378.49193 -176.62989 -390.90429 -118.84519 -20.140211 -378.49193 0 965800 -378.49325 -378.49325 29.057794 3.5698712 11.982545 71.620968 -378.49325 0 965900 -378.49336 -378.49336 19.309323 14.816563 23.615644 19.495761 -378.49336 0 966000 -378.49337 -378.49337 0.25219124 -0.28173666 0.46321356 0.57509683 -378.49337 0 966100 -378.49337 -378.49337 -0.0071416692 0.0282286 -0.01992921 -0.029724398 -378.49337 0 966200 -378.49337 -378.49337 -5.5518204e-05 0.00024038665 -0.00055665138 0.00014971011 -378.49337 0 966300 -378.49337 -378.49337 -4.7411033e-05 -9.5379621e-05 7.1131435e-05 -0.00011798491 -378.49337 0 966400 -378.49337 -378.49337 9.5905197e-08 -9.7041212e-07 6.3448561e-07 6.236421e-07 -378.49337 0 966500 -378.49337 -378.49337 5.6657393e-09 -8.5072573e-08 -6.3388395e-09 1.0840863e-07 -378.49337 0 966510 -378.49337 -378.49337 1.708073e-08 2.2765391e-08 1.2180524e-08 1.6296274e-08 -378.49337 0 Loop time of 8.32316 on 1 procs for 817 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 = -378.489133612 -378.49336736 -378.49336736 Force two-norm initial, final = 1.08137 3.68835e-11 Force max component initial, final = 1.00841 2.01209e-11 Final line search alpha, max atom move = 1 2.01209e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1949 | 6.1949 | 6.1949 | 0.0 | 74.43 Neigh | 1.2232 | 1.2232 | 1.2232 | 0.0 | 14.70 Comm | 0.38168 | 0.38168 | 0.38168 | 0.0 | 4.59 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 0.02 Other | | 0.5212 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 294 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966510 -378.63065 -378.63065 -270.69251 382.66148 75.351092 -1270.0901 -378.63065 0 966600 -378.63586 -378.63586 40.714659 66.659409 63.934453 -8.4498866 -378.63586 0 966700 -378.63602 -378.63602 13.289721 8.7688908 10.906717 20.193554 -378.63602 0 966800 -378.63603 -378.63603 3.0005108 4.7225683 2.9097867 1.3691775 -378.63603 0 966900 -378.63603 -378.63603 -0.47090768 -0.44330026 -0.76421056 -0.20521224 -378.63603 0 967000 -378.63603 -378.63603 0.05805423 -0.13994944 0.019129028 0.29498311 -378.63603 0 967100 -378.63603 -378.63603 0.0020869227 0.011309518 -0.0081347894 0.0030860395 -378.63603 0 967143 -378.63603 -378.63603 -0.0007911543 -0.0010697671 -0.00050159183 -0.00080210396 -378.63603 0 Loop time of 6.4031 on 1 procs for 633 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 = -378.630645225 -378.636026085 -378.636026085 Force two-norm initial, final = 1.22935 2.04197e-06 Force max component initial, final = 1.12268 9.45162e-07 Final line search alpha, max atom move = 1 9.45162e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6252 | 4.6252 | 4.6252 | 0.0 | 72.23 Neigh | 0.94093 | 0.94093 | 0.94093 | 0.0 | 14.69 Comm | 0.26625 | 0.26625 | 0.26625 | 0.0 | 4.16 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.02 Other | | 0.5691 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 213 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967143 -378.78626 -378.78626 -269.29431 452.66922 109.28291 -1369.8351 -378.78626 0 967200 -378.79238 -378.79238 151.09287 227.99162 64.472071 160.81491 -378.79238 0 967300 -378.7927 -378.7927 -2.9868857 4.9038484 -17.877671 4.0131655 -378.7927 0 967400 -378.79271 -378.79271 -0.11704687 -0.5487268 -0.29590452 0.49349072 -378.79271 0 967500 -378.79271 -378.79271 -0.0023985487 -0.035658935 0.020025178 0.008438111 -378.79271 0 967600 -378.79271 -378.79271 -0.00024746601 -0.0027177382 0.00195598 1.9360155e-05 -378.79271 0 967614 -378.79271 -378.79271 -0.00020697286 -0.00011873598 -0.00020069722 -0.00030148537 -378.79271 0 Loop time of 4.83891 on 1 procs for 471 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 = -378.786255178 -378.792710389 -378.792710389 Force two-norm initial, final = 1.33805 3.15396e-06 Force max component initial, final = 1.21049 6.30113e-07 Final line search alpha, max atom move = 1 6.30113e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6459 | 3.6459 | 3.6459 | 0.0 | 75.34 Neigh | 0.76338 | 0.76338 | 0.76338 | 0.0 | 15.78 Comm | 0.17623 | 0.17623 | 0.17623 | 0.0 | 3.64 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.2521 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 164 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967614 -378.95043 -378.95043 -327.51613 429.26043 84.893314 -1496.7021 -378.95043 0 967700 -378.95758 -378.95758 -3.3933542 -44.990967 -3.9967448 38.807649 -378.95758 0 967800 -378.95769 -378.95769 1.4794828 3.1747833 4.0589915 -2.7953266 -378.95769 0 967900 -378.95769 -378.95769 -0.55137803 -2.5760465 0.3865876 0.53532486 -378.95769 0 968000 -378.95769 -378.95769 -0.69797941 -0.20063673 -1.3180557 -0.57524582 -378.95769 0 968100 -378.95769 -378.95769 -0.038867216 -0.018716966 0.077799968 -0.17568465 -378.95769 0 968200 -378.95769 -378.95769 0.015964057 0.041584832 0.019256227 -0.01294889 -378.95769 0 968293 -378.95769 -378.95769 -0.032152482 -0.028479683 -0.026346506 -0.041631258 -378.95769 0 Loop time of 6.60731 on 1 procs for 679 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 = -378.950432677 -378.957691173 -378.957691173 Force two-norm initial, final = 1.43903 5.27949e-05 Force max component initial, final = 1.32221 3.67836e-05 Final line search alpha, max atom move = 1 3.67836e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1603 | 5.1603 | 5.1603 | 0.0 | 78.10 Neigh | 0.67953 | 0.67953 | 0.67953 | 0.0 | 10.28 Comm | 0.24529 | 0.24529 | 0.24529 | 0.0 | 3.71 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.02 Other | | 0.5203 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968293 -379.1168 -379.1168 -302.75073 383.12327 188.55878 -1479.9343 -379.1168 0 968300 -379.12158 -379.12158 -290.29524 -226.23545 -175.07971 -469.57055 -379.12158 0 968400 -379.12403 -379.12403 -66.51165 -92.252048 -67.142229 -40.140674 -379.12403 0 968500 -379.12412 -379.12412 1.4115954 1.5598635 0.052149829 2.6227728 -379.12412 0 968600 -379.12412 -379.12412 0.29493243 -0.40179963 0.40758962 0.87900732 -379.12412 0 968700 -379.12412 -379.12412 0.34188519 0.45489721 0.1957276 0.37503076 -379.12412 0 968738 -379.12412 -379.12412 0.0045447161 0.0060331172 0.003198031 0.0044030001 -379.12412 0 Loop time of 4.7795 on 1 procs for 445 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 = -379.116803352 -379.124121076 -379.124121076 Force two-norm initial, final = 1.42263 2.3014e-05 Force max component initial, final = 1.30696 5.32522e-06 Final line search alpha, max atom move = 1 5.32522e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3856 | 3.3856 | 3.3856 | 0.0 | 70.84 Neigh | 0.80596 | 0.80596 | 0.80596 | 0.0 | 16.86 Comm | 0.13666 | 0.13666 | 0.13666 | 0.0 | 2.86 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.02 Other | | 0.4499 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 184 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968738 -379.27639 -379.27639 -285.66163 297.04344 243.48354 -1397.5119 -379.27639 0 968800 -379.28282 -379.28282 37.965731 21.432669 14.853681 77.610844 -379.28282 0 968900 -379.2831 -379.2831 -24.178546 -7.2950265 -16.794109 -48.446504 -379.2831 0 969000 -379.28313 -379.28313 -4.6943613 -6.2103423 -4.8363087 -3.036433 -379.28313 0 969100 -379.28313 -379.28313 -2.1004921 -2.3716518 -3.2284194 -0.70140503 -379.28313 0 969200 -379.28313 -379.28313 -0.0056096852 -0.0081158855 -0.035414693 0.026701523 -379.28313 0 969300 -379.28313 -379.28313 -0.00076004893 -0.00051575114 -0.0016584051 -0.00010599052 -379.28313 0 969400 -379.28313 -379.28313 -0.00028024517 -0.00031784369 -0.00021620601 -0.00030668582 -379.28313 0 969500 -379.28313 -379.28313 5.5521296e-09 -8.9283502e-07 3.1584643e-07 5.9364498e-07 -379.28313 0 969568 -379.28313 -379.28313 2.245688e-08 -7.1768693e-09 5.3794486e-08 2.0753022e-08 -379.28313 0 Loop time of 8.54989 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 = -379.276388653 -379.283129074 -379.283129074 Force two-norm initial, final = 1.34023 5.24759e-11 Force max component initial, final = 1.23382 4.74796e-11 Final line search alpha, max atom move = 1 4.74796e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2223 | 6.2223 | 6.2223 | 0.0 | 72.78 Neigh | 1.3761 | 1.3761 | 1.3761 | 0.0 | 16.10 Comm | 0.36356 | 0.36356 | 0.36356 | 0.0 | 4.25 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.018185 | 0.018185 | 0.018185 | 0.0 | 0.21 Other | | 0.5694 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 302 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969568 -379.42011 -379.42011 -277.20112 157.70496 258.09107 -1247.3994 -379.42011 0 969600 -379.42496 -379.42496 -66.975715 -48.813838 -66.571727 -85.541581 -379.42496 0 969700 -379.42561 -379.42561 68.733391 61.722144 73.156749 71.32128 -379.42561 0 969800 -379.42569 -379.42569 -3.1546332 30.637763 -46.758587 6.6569236 -379.42569 0 969900 -379.4257 -379.4257 -0.075664 0.018707175 -0.51334397 0.26764479 -379.4257 0 969986 -379.4257 -379.4257 -0.02338072 -0.029790811 -0.022298071 -0.018053278 -379.4257 0 Loop time of 4.75135 on 1 procs for 418 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 = -379.420109724 -379.425699173 -379.425699173 Force two-norm initial, final = 1.189 5.11775e-05 Force max component initial, final = 1.101 2.62841e-05 Final line search alpha, max atom move = 1 2.62841e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0856 | 3.0856 | 3.0856 | 0.0 | 64.94 Neigh | 1.0979 | 1.0979 | 1.0979 | 0.0 | 23.11 Comm | 0.21985 | 0.21985 | 0.21985 | 0.0 | 4.63 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.02 Other | | 0.3469 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 242 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969986 -379.53932 -379.53932 -255.16886 16.864958 288.01054 -1070.3821 -379.53932 0 970000 -379.5423 -379.5423 -288.98479 -415.98838 -492.28587 41.319885 -379.5423 0 970100 -379.54326 -379.54326 84.999924 66.380455 51.686013 136.9333 -379.54326 0 970200 -379.54331 -379.54331 5.9710893 5.5989706 1.8890348 10.425263 -379.54331 0 970300 -379.54331 -379.54331 0.12205186 -0.91397134 0.91731765 0.36280927 -379.54331 0 970400 -379.54332 -379.54332 0.0025388313 0.0062797551 0.00022876636 0.0011079724 -379.54332 0 970500 -379.54332 -379.54332 0.00026590948 -0.0018252682 0.0019601012 0.00066289545 -379.54332 0 970600 -379.54332 -379.54332 3.691747e-07 1.2091265e-05 1.7617376e-07 -1.1159914e-05 -379.54332 0 970606 -379.54332 -379.54332 -2.7382291e-06 -8.3070019e-06 4.6271547e-06 -4.53484e-06 -379.54332 0 Loop time of 6.27025 on 1 procs for 620 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 = -379.539324115 -379.543315082 -379.543315082 Force two-norm initial, final = 1.02376 9.87744e-09 Force max component initial, final = 0.944517 7.32816e-09 Final line search alpha, max atom move = 1 7.32816e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5877 | 4.5877 | 4.5877 | 0.0 | 73.17 Neigh | 0.8976 | 0.8976 | 0.8976 | 0.0 | 14.32 Comm | 0.24409 | 0.24409 | 0.24409 | 0.0 | 3.89 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.017581 | 0.017581 | 0.017581 | 0.0 | 0.28 Other | | 0.523 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 216 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970606 -379.62582 -379.62582 -195.45037 -148.0382 349.81557 -788.12848 -379.62582 0 970700 -379.62809 -379.62809 35.195317 38.772921 37.105817 29.707212 -379.62809 0 970800 -379.6282 -379.6282 5.5908687 9.2278176 6.2918545 1.2529341 -379.6282 0 970900 -379.62821 -379.62821 0.62551728 0.73955659 0.66456401 0.47243125 -379.62821 0 971000 -379.62821 -379.62821 3.4174418 2.0678621 4.3654811 3.8189822 -379.62821 0 971100 -379.62821 -379.62821 0.025905788 0.052782609 0.0070919595 0.017842796 -379.62821 0 971200 -379.62821 -379.62821 0.026911965 0.022609279 0.021931258 0.036195357 -379.62821 0 971300 -379.62821 -379.62821 0.00024575541 0.00097852332 -0.00094459285 0.00070333575 -379.62821 0 971377 -379.62821 -379.62821 4.316934e-06 -3.6838068e-06 -3.9036203e-06 2.0538229e-05 -379.62821 0 Loop time of 7.72459 on 1 procs for 771 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 = -379.625816014 -379.628206575 -379.628206575 Force two-norm initial, final = 0.803717 2.85906e-08 Force max component initial, final = 0.695307 1.81221e-08 Final line search alpha, max atom move = 1 1.81221e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.727 | 5.727 | 5.727 | 0.0 | 74.14 Neigh | 1.0776 | 1.0776 | 1.0776 | 0.0 | 13.95 Comm | 0.27782 | 0.27782 | 0.27782 | 0.0 | 3.60 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 0.02 Other | | 0.6401 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 249 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971377 -379.6766 -379.6766 80.858765 -106.34812 517.94546 -169.02105 -379.6766 0 971400 -379.67711 -379.67711 -43.055466 -21.691692 -47.698675 -59.776032 -379.67711 0 971500 -379.67735 -379.67735 -6.3700432 -4.5573288 -1.6330375 -12.919763 -379.67735 0 971600 -379.67739 -379.67739 2.3233304 2.1637124 -4.162596 8.9688749 -379.67739 0 971700 -379.67741 -379.67741 5.478849 4.7461653 8.629564 3.0608177 -379.67741 0 971800 -379.67741 -379.67741 0.018768523 0.30863229 0.22130049 -0.47362721 -379.67741 0 971900 -379.67741 -379.67741 -0.2523621 -0.25060838 -0.30396415 -0.20251377 -379.67741 0 972000 -379.67741 -379.67741 0.0199557 -0.047758592 -0.0047716063 0.1123973 -379.67741 0 972100 -379.67741 -379.67741 -0.0060162539 0.088205359 0.10699894 -0.21325306 -379.67741 0 972170 -379.67741 -379.67741 -1.3275206e-05 -0.0015940725 0.0016333568 -7.9109928e-05 -379.67741 0 Loop time of 7.9508 on 1 procs for 793 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 = -379.676599055 -379.677408037 -379.677408037 Force two-norm initial, final = 0.504432 2.0324e-06 Force max component initial, final = 0.456849 1.44036e-06 Final line search alpha, max atom move = 1 1.44036e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9284 | 5.9284 | 5.9284 | 0.0 | 74.56 Neigh | 1.0975 | 1.0975 | 1.0975 | 0.0 | 13.80 Comm | 0.28787 | 0.28787 | 0.28787 | 0.0 | 3.62 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.02 Other | | 0.6349 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 255 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972170 -379.69251 -379.69251 -3.6099958 -393.47574 462.38086 -79.735109 -379.69251 0 972200 -379.69265 -379.69265 -1.4564752 11.409646 -10.10186 -5.6772116 -379.69265 0 972300 -379.69265 -379.69265 -0.076673587 -0.5888902 -0.042707166 0.40157661 -379.69265 0 972400 -379.69265 -379.69265 -0.010160785 -0.014866248 -0.13345853 0.11784243 -379.69265 0 972500 -379.69265 -379.69265 0.10603867 0.0057443462 0.10846969 0.20390197 -379.69265 0 972600 -379.69265 -379.69265 0.049277779 0.046342287 0.05847515 0.0430159 -379.69265 0 972668 -379.69265 -379.69265 0.0004141797 0.00041588897 0.00032433664 0.0005023135 -379.69265 0 Loop time of 4.26872 on 1 procs for 498 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 = -379.692509611 -379.69265335 -379.69265335 Force two-norm initial, final = 0.541729 6.72235e-07 Force max component initial, final = 0.40784 4.43075e-07 Final line search alpha, max atom move = 1 4.43075e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4697 | 3.4697 | 3.4697 | 0.0 | 81.28 Neigh | 0.062366 | 0.062366 | 0.062366 | 0.0 | 1.46 Comm | 0.17355 | 0.17355 | 0.17355 | 0.0 | 4.07 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.03 Other | | 0.5618 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 972668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972668 -379.67831 -379.67831 94.749747 -518.00689 479.39627 322.85986 -379.67831 0 972700 -379.67856 -379.67856 -31.622924 -47.539321 -41.195061 -6.13439 -379.67856 0 972800 -379.67862 -379.67862 4.8711054 -18.151944 -20.136661 52.90192 -379.67862 0 972900 -379.67863 -379.67863 4.6321879 2.0639549 2.723076 9.1095328 -379.67863 0 973000 -379.67863 -379.67863 0.46754893 0.25732618 0.9277935 0.21752709 -379.67863 0 973100 -379.67863 -379.67863 0.097726656 -0.055102573 0.11703616 0.23124638 -379.67863 0 973200 -379.67863 -379.67863 0.0036570232 0.0060953145 0.00024368337 0.0046320717 -379.67863 0 973300 -379.67863 -379.67863 0.00065651231 0.0013002626 0.00014725857 0.00052201577 -379.67863 0 973400 -379.67863 -379.67863 1.4756022e-07 -4.5880192e-06 5.6696568e-06 -6.389569e-07 -379.67863 0 973429 -379.67863 -379.67863 -7.4449569e-08 -5.3200399e-08 -1.2527322e-07 -4.4875086e-08 -379.67863 0 Loop time of 7.26214 on 1 procs for 761 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 = -379.678314697 -379.678631117 -379.678631117 Force two-norm initial, final = 0.686549 8.5899e-10 Force max component initial, final = 0.456903 1.89889e-10 Final line search alpha, max atom move = 1 1.89889e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4605 | 5.4605 | 5.4605 | 0.0 | 75.19 Neigh | 0.70943 | 0.70943 | 0.70943 | 0.0 | 9.77 Comm | 0.29822 | 0.29822 | 0.29822 | 0.0 | 4.11 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.034155 | 0.034155 | 0.034155 | 0.0 | 0.47 Other | | 0.7595 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973429 -379.64125 -379.64125 16.458538 -623.93323 517.02968 156.27917 -379.64125 0 973500 -379.64172 -379.64172 4.7957451 1.5429862 -5.0532532 17.897502 -379.64172 0 973600 -379.64174 -379.64174 1.7764196 3.0361989 1.9757381 0.31732182 -379.64174 0 973700 -379.64174 -379.64174 0.77200659 0.3914915 0.62620082 1.2983275 -379.64174 0 973800 -379.64174 -379.64174 0.2974479 0.16465838 0.3792576 0.34842773 -379.64174 0 973888 -379.64174 -379.64174 0.0081454635 0.004363696 0.038769984 -0.01869729 -379.64174 0 Loop time of 4.1831 on 1 procs for 459 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 = -379.641254602 -379.641736799 -379.641736799 Force two-norm initial, final = 0.734713 4.69623e-05 Force max component initial, final = 0.550374 3.41894e-05 Final line search alpha, max atom move = 1 3.41894e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1486 | 3.1486 | 3.1486 | 0.0 | 75.27 Neigh | 0.2876 | 0.2876 | 0.2876 | 0.0 | 6.88 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 3.04 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.017287 | 0.017287 | 0.017287 | 0.0 | 0.41 Other | | 0.6023 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973888 -379.58684 -379.58684 145.91925 -678.88102 511.02613 605.61263 -379.58684 0 973900 -379.5878 -379.5878 124.10693 346.82834 -300.41639 325.90883 -379.5878 0 974000 -379.58838 -379.58838 3.7929037 0.20356922 3.3398688 7.8352731 -379.58838 0 974100 -379.5884 -379.5884 -1.2177512 0.38694296 -2.2764497 -1.7637469 -379.5884 0 974200 -379.5884 -379.5884 -0.10849761 -0.17882135 0.18129595 -0.32796743 -379.5884 0 974300 -379.5884 -379.5884 -0.016387783 0.0067536814 -0.019173921 -0.03674311 -379.5884 0 974400 -379.5884 -379.5884 -0.027705131 -0.077233193 -0.097451431 0.091569231 -379.5884 0 974432 -379.5884 -379.5884 -0.0059769523 0.0076451394 -0.013997503 -0.011578493 -379.5884 0 Loop time of 5.0748 on 1 procs for 544 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 = -379.586840887 -379.588395716 -379.588395716 Force two-norm initial, final = 0.932758 1.81779e-05 Force max component initial, final = 0.598851 1.23464e-05 Final line search alpha, max atom move = 1 1.23464e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1975 | 4.1975 | 4.1975 | 0.0 | 82.71 Neigh | 0.37849 | 0.37849 | 0.37849 | 0.0 | 7.46 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 2.96 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.35 Other | | 0.3307 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 974432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974432 -379.52633 -379.52633 18.602322 -688.89096 402.56121 342.13671 -379.52633 0 974500 -379.52725 -379.52725 -6.0138094 -3.3880511 -7.4418494 -7.2115278 -379.52725 0 974600 -379.52727 -379.52727 0.50046431 2.1554121 1.4090231 -2.0630422 -379.52727 0 974700 -379.52727 -379.52727 0.45007826 -0.02415 1.5856707 -0.2112859 -379.52727 0 974800 -379.52727 -379.52727 0.1230455 0.15073325 0.085548538 0.1328547 -379.52727 0 974900 -379.52727 -379.52727 -0.0063687594 -0.02061278 -0.078447977 0.079954478 -379.52727 0 975000 -379.52727 -379.52727 0.00029354425 0.0016554133 -0.00053130719 -0.00024347334 -379.52727 0 975044 -379.52727 -379.52727 -4.3053761e-06 1.5845058e-05 1.9461344e-05 -4.822253e-05 -379.52727 0 Loop time of 5.53994 on 1 procs for 612 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.526328854 -379.527267819 -379.527267819 Force two-norm initial, final = 0.780865 9.79916e-08 Force max component initial, final = 0.607791 4.25409e-08 Final line search alpha, max atom move = 1 4.25409e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5674 | 4.5674 | 4.5674 | 0.0 | 82.44 Neigh | 0.27074 | 0.27074 | 0.27074 | 0.0 | 4.89 Comm | 0.22936 | 0.22936 | 0.22936 | 0.0 | 4.14 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.03 Other | | 0.4708 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 975044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975044 -379.46602 -379.46602 89.328162 -599.48728 342.5712 524.90056 -379.46602 0 975100 -379.46703 -379.46703 -34.200254 -42.803238 -6.9001509 -52.897373 -379.46703 0 975200 -379.46708 -379.46708 0.25340391 1.1412048 -0.40849769 0.027504662 -379.46708 0 975300 -379.46708 -379.46708 -0.94749037 -0.9629095 -1.0276416 -0.85192004 -379.46708 0 975400 -379.46708 -379.46708 -0.067448681 0.075049007 -0.27373523 -0.003659818 -379.46708 0 975500 -379.46708 -379.46708 -0.10633907 -0.10334478 -0.077451741 -0.1382207 -379.46708 0 975600 -379.46708 -379.46708 -0.004138146 -0.0052793669 -0.0061317895 -0.0010032815 -379.46708 0 975700 -379.46708 -379.46708 -0.0024209063 -0.0030961351 -0.00400406 -0.00016252381 -379.46708 0 975733 -379.46708 -379.46708 0.0018212132 0.00044110231 0.0031723065 0.0018502309 -379.46708 0 Loop time of 6.12879 on 1 procs for 689 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 = -379.4660247 -379.467076635 -379.467076635 Force two-norm initial, final = 0.780727 3.42168e-06 Force max component initial, final = 0.528922 2.7986e-06 Final line search alpha, max atom move = 1 2.7986e-06 Iterations, force evaluations = 689 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1007 | 5.1007 | 5.1007 | 0.0 | 83.22 Neigh | 0.29158 | 0.29158 | 0.29158 | 0.0 | 4.76 Comm | 0.19146 | 0.19146 | 0.19146 | 0.0 | 3.12 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.017799 | 0.017799 | 0.017799 | 0.0 | 0.29 Other | | 0.527 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975733 -379.41368 -379.41368 99.255401 -366.29792 238.9829 425.08122 -379.41368 0 975800 -379.41438 -379.41438 -5.4108982 -15.29061 -16.318501 15.376416 -379.41438 0 975900 -379.41442 -379.41442 2.6874745 6.3908917 0.99945432 0.67207734 -379.41442 0 976000 -379.41442 -379.41442 1.9616022 0.83840304 -0.0095367476 5.0559404 -379.41442 0 976100 -379.41442 -379.41442 -0.0020807045 0.0022008542 0.003328199 -0.011771167 -379.41442 0 976200 -379.41442 -379.41442 0.0023727834 0.0021752858 0.0018498339 0.0030932304 -379.41442 0 976300 -379.41442 -379.41442 -3.2510259e-06 -3.5545592e-06 -3.2595239e-06 -2.9389947e-06 -379.41442 0 976400 -379.41442 -379.41442 3.6419203e-07 2.5431552e-07 5.2713473e-07 3.1112584e-07 -379.41442 0 976500 -379.41442 -379.41442 -4.0642552e-10 -1.8272994e-09 -7.46428e-10 1.3544508e-09 -379.41442 0 976600 -379.41442 -379.41442 -1.9217418e-09 -4.0711599e-09 -2.2122771e-09 5.1821168e-10 -379.41442 0 976652 -379.41442 -379.41442 4.8106553e-09 3.8528476e-09 7.5546308e-09 3.0244876e-09 -379.41442 0 Loop time of 8.22932 on 1 procs for 919 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 = -379.413676588 -379.414420175 -379.414420175 Force two-norm initial, final = 0.555417 8.2224e-12 Force max component initial, final = 0.375073 6.66569e-12 Final line search alpha, max atom move = 1 6.66569e-12 Iterations, force evaluations = 919 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2643 | 7.2643 | 7.2643 | 0.0 | 88.27 Neigh | 0.38703 | 0.38703 | 0.38703 | 0.0 | 4.70 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 2.11 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.03 Other | | 0.4018 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 976652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976652 -379.37451 -379.37451 -45.122996 -386.29902 143.54328 107.38675 -379.37451 0 976700 -379.37481 -379.37481 0.74936862 3.5433164 -14.531785 13.236574 -379.37481 0 976800 -379.37482 -379.37482 -4.2540483 -5.1705488 -2.8841327 -4.7074636 -379.37482 0 976900 -379.37482 -379.37482 -1.7571697 -0.23241689 -1.3422154 -3.6968768 -379.37482 0 977000 -379.37482 -379.37482 0.34966639 0.66040663 0.28239871 0.10619383 -379.37482 0 977100 -379.37482 -379.37482 0.1229039 0.11557586 0.66926423 -0.41612838 -379.37482 0 977175 -379.37482 -379.37482 -0.0017267176 0.0030755306 -0.0066247108 -0.0016309727 -379.37482 0 Loop time of 4.67529 on 1 procs for 523 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 = -379.374513744 -379.374823211 -379.374823211 Force two-norm initial, final = 0.387739 8.94952e-06 Force max component initial, final = 0.34088 5.84508e-06 Final line search alpha, max atom move = 1 5.84508e-06 Iterations, force evaluations = 523 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6353 | 3.6353 | 3.6353 | 0.0 | 77.76 Neigh | 0.26405 | 0.26405 | 0.26405 | 0.0 | 5.65 Comm | 0.26069 | 0.26069 | 0.26069 | 0.0 | 5.58 Output | 0.016452 | 0.016452 | 0.016452 | 0.0 | 0.35 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.03 Other | | 0.4976 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 977175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977175 -379.35009 -379.35009 46.247426 -198.22397 120.85388 216.11237 -379.35009 0 977200 -379.35023 -379.35023 2.1387271 35.223917 -29.287603 0.47986646 -379.35023 0 977300 -379.35027 -379.35027 3.3619731 5.0137891 2.6574609 2.4146693 -379.35027 0 977400 -379.35027 -379.35027 -0.70230033 -2.7360351 -0.4022665 1.0314006 -379.35027 0 977500 -379.35027 -379.35027 -0.087096709 -0.065003595 -0.29665927 0.10037274 -379.35027 0 977600 -379.35027 -379.35027 -0.00024998493 -0.00044624973 -0.00036771872 6.4013679e-05 -379.35027 0 977700 -379.35027 -379.35027 -3.0312674e-09 -4.9980541e-09 5.9741417e-10 -4.6931624e-09 -379.35027 0 977713 -379.35027 -379.35027 1.8703278e-08 5.1788561e-09 1.545279e-08 3.5478189e-08 -379.35027 0 Loop time of 4.69493 on 1 procs for 538 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 = -379.350093723 -379.350270554 -379.350270554 Force two-norm initial, final = 0.287291 6.13335e-11 Force max component initial, final = 0.190698 3.13049e-11 Final line search alpha, max atom move = 1 3.13049e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1527 | 4.1527 | 4.1527 | 0.0 | 88.45 Neigh | 0.12927 | 0.12927 | 0.12927 | 0.0 | 2.75 Comm | 0.096754 | 0.096754 | 0.096754 | 0.0 | 2.06 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.03 Other | | 0.3148 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 977713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977713 -379.34372 -379.34372 -106.92479 -149.6841 21.982876 -193.07315 -379.34372 0 977800 -379.34377 -379.34377 0.12377501 -0.12661988 0.47237074 0.02557417 -379.34377 0 977900 -379.34377 -379.34377 0.13139589 -0.063523995 1.518799 -1.0610873 -379.34377 0 978000 -379.34377 -379.34377 0.01816817 -0.061575426 0.0094221176 0.10665782 -379.34377 0 978100 -379.34377 -379.34377 -0.00028212934 -0.0039050195 0.0047244573 -0.0016658258 -379.34377 0 978200 -379.34377 -379.34377 2.4629298e-05 -1.4677014e-05 -0.00011943511 0.00020800002 -379.34377 0 978300 -379.34377 -379.34377 -2.0895218e-06 -1.0612927e-06 -1.5972691e-06 -3.6100037e-06 -379.34377 0 978323 -379.34377 -379.34377 -5.300452e-07 -3.7041599e-07 -3.9158787e-07 -8.2813175e-07 -379.34377 0 Loop time of 5.27356 on 1 procs for 610 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 = -379.343724922 -379.343774927 -379.343774927 Force two-norm initial, final = 0.217324 8.84382e-10 Force max component initial, final = 0.170374 7.30759e-10 Final line search alpha, max atom move = 1 7.30759e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6268 | 4.6268 | 4.6268 | 0.0 | 87.74 Neigh | 0.10664 | 0.10664 | 0.10664 | 0.0 | 2.02 Comm | 0.19851 | 0.19851 | 0.19851 | 0.0 | 3.76 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.02 Other | | 0.3401 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 978323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978323 -379.35571 -379.35571 -70.638478 9.858018 -54.810776 -166.96268 -379.35571 0 978400 -379.35577 -379.35577 1.2741804 0.20213745 0.97602091 2.6443829 -379.35577 0 978500 -379.35578 -379.35578 -0.50316171 -0.63146709 -0.42600223 -0.45201582 -379.35578 0 978600 -379.35578 -379.35578 -0.1666593 -0.13370526 -0.11685872 -0.24941392 -379.35578 0 978680 -379.35578 -379.35578 0.0017806075 -0.022796426 -0.021213372 0.04935162 -379.35578 0 Loop time of 3.1189 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.355712359 -379.355776561 -379.355776561 Force two-norm initial, final = 0.159098 7.7175e-05 Force max component initial, final = 0.147322 4.3546e-05 Final line search alpha, max atom move = 1 4.3546e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4124 | 2.4124 | 2.4124 | 0.0 | 77.35 Neigh | 0.1453 | 0.1453 | 0.1453 | 0.0 | 4.66 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 3.92 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.02 Other | | 0.4381 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 978680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978680 -379.3842 -379.3842 -52.912519 242.14436 -141.00348 -259.87843 -379.3842 0 978700 -379.38441 -379.38441 23.277677 25.453128 3.2039815 41.175921 -379.38441 0 978800 -379.38444 -379.38444 1.8395778 1.1149266 -0.030302845 4.4341095 -379.38444 0 978900 -379.38444 -379.38444 1.2865381 -0.15935732 0.46468901 3.5542825 -379.38444 0 979000 -379.38444 -379.38444 0.17063036 -0.54836048 -0.10012112 1.1603727 -379.38444 0 979100 -379.38444 -379.38444 0.047377321 0.13059161 0.12414655 -0.1126062 -379.38444 0 979187 -379.38444 -379.38444 -0.0022631651 -0.0033262173 -0.003096728 -0.00036655007 -379.38444 0 Loop time of 4.49196 on 1 procs for 507 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 = -379.384198467 -379.384436694 -379.384436694 Force two-norm initial, final = 0.345151 4.54706e-06 Force max component initial, final = 0.229295 2.93431e-06 Final line search alpha, max atom move = 1 2.93431e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3514 | 3.3514 | 3.3514 | 0.0 | 74.61 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 4.59 Comm | 0.25401 | 0.25401 | 0.25401 | 0.0 | 5.65 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.01732 | 0.01732 | 0.01732 | 0.0 | 0.39 Other | | 0.6628 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979187 -379.42689 -379.42689 -101.51593 314.57301 -224.08515 -395.03566 -379.42689 0 979200 -379.42729 -379.42729 103.77939 -15.76425 7.5844632 319.51796 -379.42729 0 979300 -379.42744 -379.42744 -0.71304825 2.730725 2.5273749 -7.3972446 -379.42744 0 979400 -379.42745 -379.42745 -0.29342468 -0.88433706 0.17951219 -0.17544915 -379.42745 0 979500 -379.42745 -379.42745 0.010050333 -0.0076635285 0.012831331 0.024983196 -379.42745 0 979600 -379.42745 -379.42745 0.00022079957 -0.0027791115 -0.0031394635 0.0065809737 -379.42745 0 979700 -379.42745 -379.42745 2.6793736e-07 2.8525852e-07 2.6265737e-07 2.5589618e-07 -379.42745 0 979786 -379.42745 -379.42745 -5.8031885e-09 -7.1790517e-09 -3.8249389e-09 -6.4055749e-09 -379.42745 0 Loop time of 5.41325 on 1 procs for 599 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 = -379.426894046 -379.427450621 -379.427450621 Force two-norm initial, final = 0.500488 1.2966e-11 Force max component initial, final = 0.34853 6.33241e-12 Final line search alpha, max atom move = 1 6.33241e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3328 | 4.3328 | 4.3328 | 0.0 | 80.04 Neigh | 0.31839 | 0.31839 | 0.31839 | 0.0 | 5.88 Comm | 0.26515 | 0.26515 | 0.26515 | 0.0 | 4.90 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.03 Other | | 0.4952 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 979786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979786 -379.48129 -379.48129 -122.34525 425.67779 -302.0898 -490.62373 -379.48129 0 979800 -379.48196 -379.48196 -133.80995 -155.21697 -178.08953 -68.123349 -379.48196 0 979900 -379.48217 -379.48217 -2.4303298 -4.1174412 -3.9430611 0.7695128 -379.48217 0 980000 -379.48217 -379.48217 -0.0092970695 -0.14137509 0.30028406 -0.18680018 -379.48217 0 980100 -379.48217 -379.48217 -0.030332672 -0.0064474985 -0.04089171 -0.043658807 -379.48217 0 980191 -379.48217 -379.48217 0.0001071347 -0.0010838019 0.0012396177 0.0001655883 -379.48217 0 Loop time of 3.8989 on 1 procs for 405 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 = -379.481291033 -379.482174864 -379.482174864 Force two-norm initial, final = 0.64776 3.142e-06 Force max component initial, final = 0.432829 1.09364e-06 Final line search alpha, max atom move = 1 1.09364e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1085 | 3.1085 | 3.1085 | 0.0 | 79.73 Neigh | 0.41656 | 0.41656 | 0.41656 | 0.0 | 10.68 Comm | 0.060633 | 0.060633 | 0.060633 | 0.0 | 1.56 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.3122 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 980191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980191 -379.54189 -379.54189 -132.19152 550.28496 -364.72016 -582.13937 -379.54189 0 980200 -379.5426 -379.5426 40.186592 46.308023 -73.153286 147.40504 -379.5426 0 980300 -379.54307 -379.54307 13.019444 25.035504 17.145527 -3.1226991 -379.54307 0 980400 -379.54308 -379.54308 -1.1079294 0.083987784 1.0969102 -4.5046862 -379.54308 0 980500 -379.54308 -379.54308 -2.2874115 -1.6586328 -0.63934344 -4.5642583 -379.54308 0 980600 -379.54308 -379.54308 -0.34525191 -0.14045312 -0.63507084 -0.26023176 -379.54308 0 980613 -379.54308 -379.54308 0.012268023 0.017132013 0.010629529 0.009042526 -379.54308 0 Loop time of 4.02438 on 1 procs for 422 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 = -379.54188677 -379.543077483 -379.543077483 Force two-norm initial, final = 0.792334 3.11461e-05 Force max component initial, final = 0.513513 1.51064e-05 Final line search alpha, max atom move = 1 1.51064e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8966 | 2.8966 | 2.8966 | 0.0 | 71.98 Neigh | 0.44541 | 0.44541 | 0.44541 | 0.0 | 11.07 Comm | 0.15968 | 0.15968 | 0.15968 | 0.0 | 3.97 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.5216 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 980613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980613 -379.60312 -379.60312 -132.87116 609.53501 -430.34429 -577.80421 -379.60312 0 980700 -379.6043 -379.6043 10.032769 10.690678 12.005603 7.4020259 -379.6043 0 980800 -379.60434 -379.60434 0.25865915 1.1567195 -0.74674768 0.36600566 -379.60434 0 980900 -379.60434 -379.60434 -0.78927443 -0.30853088 -0.79185719 -1.2674352 -379.60434 0 981000 -379.60434 -379.60434 -0.025990303 -0.042814338 0.0080787156 -0.043235287 -379.60434 0 981100 -379.60434 -379.60434 -0.0045986926 -0.0054103219 -0.0051838525 -0.0032019035 -379.60434 0 981144 -379.60434 -379.60434 -0.0010318081 -0.0059306065 0.0028562407 -2.1058626e-05 -379.60434 0 Loop time of 5.12795 on 1 procs for 531 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 = -379.603115056 -379.604339391 -379.604339391 Force two-norm initial, final = 0.847127 5.86951e-06 Force max component initial, final = 0.537622 5.22862e-06 Final line search alpha, max atom move = 1 5.22862e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8951 | 3.8951 | 3.8951 | 0.0 | 75.96 Neigh | 0.50065 | 0.50065 | 0.50065 | 0.0 | 9.76 Comm | 0.30262 | 0.30262 | 0.30262 | 0.0 | 5.90 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.03 Other | | 0.4278 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981144 -379.65581 -379.65581 -92.398806 665.2619 -487.98774 -454.47057 -379.65581 0 981200 -379.65669 -379.65669 11.927857 -7.0922881 -11.726581 54.602441 -379.65669 0 981300 -379.65672 -379.65672 1.0465097 2.8193443 -0.23748212 0.55766692 -379.65672 0 981400 -379.65672 -379.65672 -0.016457013 0.10963774 -0.73232969 0.5733209 -379.65672 0 981500 -379.65672 -379.65672 -0.058246281 0.023516916 -0.23640996 0.038154205 -379.65672 0 981600 -379.65672 -379.65672 -0.090341941 -0.10795511 0.0054295846 -0.1685003 -379.65672 0 981700 -379.65672 -379.65672 -0.02973874 -0.03692941 -0.023473234 -0.028813576 -379.65672 0 981800 -379.65672 -379.65672 -0.018066335 -0.014333749 -0.026241798 -0.013623459 -379.65672 0 981855 -379.65672 -379.65672 0.01885665 0.017989133 0.018388516 0.020192302 -379.65672 0 Loop time of 6.41968 on 1 procs for 711 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 = -379.655807201 -379.65672494 -379.65672494 Force two-norm initial, final = 0.841512 2.90013e-05 Force max component initial, final = 0.586712 1.78099e-05 Final line search alpha, max atom move = 1 1.78099e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0868 | 5.0868 | 5.0868 | 0.0 | 79.24 Neigh | 0.39517 | 0.39517 | 0.39517 | 0.0 | 6.16 Comm | 0.31495 | 0.31495 | 0.31495 | 0.0 | 4.91 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.03 Other | | 0.6209 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 981855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981855 -379.69083 -379.69083 -83.884994 587.04636 -527.58049 -311.12086 -379.69083 0 981900 -379.69132 -379.69132 24.186468 10.396365 12.345722 49.817318 -379.69132 0 982000 -379.69135 -379.69135 -2.2692693 -2.4025206 -3.4622174 -0.94306988 -379.69135 0 982100 -379.69135 -379.69135 -0.059578899 -1.0180583 1.8649724 -1.0256508 -379.69135 0 982200 -379.69135 -379.69135 0.029373517 -0.29814861 0.14853065 0.23773851 -379.69135 0 982234 -379.69135 -379.69135 -0.016062001 -0.02073467 -0.015070501 -0.012380831 -379.69135 0 Loop time of 3.973 on 1 procs for 379 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 = -379.690832148 -379.691351042 -379.691351042 Force two-norm initial, final = 0.753928 4.08121e-05 Force max component initial, final = 0.517694 1.82776e-05 Final line search alpha, max atom move = 1 1.82776e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6652 | 2.6652 | 2.6652 | 0.0 | 67.08 Neigh | 0.76379 | 0.76379 | 0.76379 | 0.0 | 19.22 Comm | 0.17719 | 0.17719 | 0.17719 | 0.0 | 4.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.02 Other | | 0.3658 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982234 -379.70095 -379.70095 -17.442836 551.77963 -520.84487 -83.263266 -379.70095 0 982300 -379.70114 -379.70114 2.6538341 -2.9496338 10.06827 0.84286603 -379.70114 0 982400 -379.70114 -379.70114 -0.33235019 0.11164062 0.14120455 -1.2498957 -379.70114 0 982500 -379.70114 -379.70114 0.80192303 0.62477728 -0.47082775 2.2518196 -379.70114 0 982600 -379.70114 -379.70114 0.33449035 0.14558344 0.59590454 0.26198308 -379.70114 0 982700 -379.70114 -379.70114 -0.00069883749 -0.00050087763 0.0077163812 -0.009312016 -379.70114 0 982800 -379.70114 -379.70114 0.0021037787 0.023354607 -0.0084968396 -0.0085464313 -379.70114 0 982900 -379.70114 -379.70114 -0.00033474244 -0.0011115515 0.00091667867 -0.00080935452 -379.70114 0 983000 -379.70114 -379.70114 5.359768e-06 5.6504649e-06 5.2368925e-06 5.1919465e-06 -379.70114 0 983100 -379.70114 -379.70114 4.9041102e-09 1.5435816e-08 -7.4103507e-10 1.7550013e-11 -379.70114 0 983102 -379.70114 -379.70114 3.4708844e-09 4.2316325e-09 1.1077723e-08 -4.8967024e-09 -379.70114 0 Loop time of 7.38523 on 1 procs for 868 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 = -379.700945189 -379.701143115 -379.701143115 Force two-norm initial, final = 0.67403 1.2815e-11 Force max component initial, final = 0.486562 9.77116e-12 Final line search alpha, max atom move = 1 9.77116e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3549 | 6.3549 | 6.3549 | 0.0 | 86.05 Neigh | 0.089091 | 0.089091 | 0.089091 | 0.0 | 1.21 Comm | 0.30834 | 0.30834 | 0.30834 | 0.0 | 4.18 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.03 Other | | 0.6306 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 983102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983102 -379.67802 -379.67802 40.840506 434.49448 -515.73052 203.75755 -379.67802 0 983200 -379.6783 -379.6783 -10.139835 -7.9465791 -16.322617 -6.1503079 -379.6783 0 983300 -379.6783 -379.6783 3.1220651 3.5334027 2.2737572 3.5590353 -379.6783 0 983400 -379.6783 -379.6783 -1.3106309 -1.2142886 -0.94567058 -1.7719337 -379.6783 0 983500 -379.6783 -379.6783 -0.14642858 -0.25105347 -0.20390474 0.01567247 -379.6783 0 983600 -379.6783 -379.6783 -0.001267978 0.0051079155 0.0041384163 -0.013050266 -379.6783 0 983700 -379.6783 -379.6783 -1.7443499e-05 3.3987616e-05 -3.6197546e-05 -5.0120567e-05 -379.6783 0 983800 -379.6783 -379.6783 1.1457236e-06 -6.5349286e-07 -3.081002e-07 4.3987638e-06 -379.6783 0 983822 -379.6783 -379.6783 -2.6999123e-07 -4.1494583e-07 -3.812202e-07 -1.3807664e-08 -379.6783 0 Loop time of 6.43815 on 1 procs for 720 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 = -379.678019253 -379.678299092 -379.678299092 Force two-norm initial, final = 0.624587 5.24379e-10 Force max component initial, final = 0.454767 3.65819e-10 Final line search alpha, max atom move = 1 3.65819e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3195 | 5.3195 | 5.3195 | 0.0 | 82.62 Neigh | 0.27406 | 0.27406 | 0.27406 | 0.0 | 4.26 Comm | 0.27361 | 0.27361 | 0.27361 | 0.0 | 4.25 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.02 Other | | 0.5691 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983822 -379.61762 -379.61762 132.2628 302.03787 -486.20014 580.95067 -379.61762 0 983900 -379.61881 -379.61881 -8.7404756 -4.0562966 -5.7726487 -16.392481 -379.61881 0 984000 -379.61883 -379.61883 -2.4596134 -2.0427698 -0.089875138 -5.2461954 -379.61883 0 984100 -379.61884 -379.61884 0.7016081 0.76008724 1.203423 0.14131403 -379.61884 0 984200 -379.61884 -379.61884 0.17316813 0.081191439 0.30229851 0.13601444 -379.61884 0 984300 -379.61884 -379.61884 0.0061798056 0.0074318663 0.0066170902 0.0044904603 -379.61884 0 984400 -379.61884 -379.61884 0.00035173917 0.00024106933 0.00034758216 0.00046656602 -379.61884 0 984500 -379.61884 -379.61884 1.5716415e-05 3.0574016e-05 -7.0410545e-06 2.3616283e-05 -379.61884 0 984600 -379.61884 -379.61884 6.2405797e-10 -7.4854186e-09 -4.0829728e-09 1.3440565e-08 -379.61884 0 984700 -379.61884 -379.61884 4.3717595e-09 5.5477393e-09 4.5642729e-09 3.0032664e-09 -379.61884 0 984708 -379.61884 -379.61884 -2.4718403e-09 -2.7728743e-09 -3.2304346e-09 -1.4122119e-09 -379.61884 0 Loop time of 8.0562 on 1 procs for 886 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 = -379.617620423 -379.618836604 -379.618836604 Force two-norm initial, final = 0.737474 6.06661e-12 Force max component initial, final = 0.512294 2.84967e-12 Final line search alpha, max atom move = 1 2.84967e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6166 | 6.6166 | 6.6166 | 0.0 | 82.13 Neigh | 0.5198 | 0.5198 | 0.5198 | 0.0 | 6.45 Comm | 0.18578 | 0.18578 | 0.18578 | 0.0 | 2.31 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.02 Other | | 0.7316 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 129 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 : 984708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984708 -379.52043 -379.52043 225.00462 176.78042 -421.96468 920.19813 -379.52043 0 984800 -379.52316 -379.52316 -9.0442112 4.6267034 -21.458405 -10.300932 -379.52316 0 984900 -379.52322 -379.52322 -0.22657735 -0.6197032 0.24826738 -0.30829622 -379.52322 0 985000 -379.52322 -379.52322 0.22301686 0.3470014 0.22317365 0.09887553 -379.52322 0 985100 -379.52322 -379.52322 0.0043379115 0.0025524962 0.0084516609 0.0020095775 -379.52322 0 985200 -379.52322 -379.52322 0.0069247002 0.0057983358 0.0062528484 0.0087229165 -379.52322 0 985300 -379.52322 -379.52322 8.5410976e-07 2.8596313e-06 -1.031758e-06 7.3445595e-07 -379.52322 0 985400 -379.52322 -379.52322 4.5116289e-06 2.9594671e-06 7.1266054e-06 3.4488141e-06 -379.52322 0 985500 -379.52322 -379.52322 6.377534e-09 5.7618268e-08 -4.5212627e-09 -3.3964403e-08 -379.52322 0 985600 -379.52322 -379.52322 1.2024253e-08 2.4152793e-08 2.3548565e-08 -1.1628598e-08 -379.52322 0 985676 -379.52322 -379.52322 -1.0927696e-09 -3.946503e-09 -1.8317928e-09 2.499987e-09 -379.52322 0 Loop time of 8.66729 on 1 procs for 968 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 = -379.520434963 -379.523224024 -379.523224024 Force two-norm initial, final = 0.9427 5.46311e-12 Force max component initial, final = 0.81153 3.4809e-12 Final line search alpha, max atom move = 1 3.4809e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2158 | 7.2158 | 7.2158 | 0.0 | 83.25 Neigh | 0.39325 | 0.39325 | 0.39325 | 0.0 | 4.54 Comm | 0.22209 | 0.22209 | 0.22209 | 0.0 | 2.56 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.21 Other | | 0.8173 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985676 -379.39098 -379.39098 241.40451 -68.163189 -375.21368 1167.5904 -379.39098 0 985700 -379.39514 -379.39514 -45.991175 -55.809683 -95.192336 13.028495 -379.39514 0 985800 -379.39553 -379.39553 13.87503 -12.018883 11.04631 42.597661 -379.39553 0 985900 -379.39557 -379.39557 1.8734911 1.8406068 1.5003438 2.2795228 -379.39557 0 986000 -379.39557 -379.39557 1.4635056 1.1497248 1.038279 2.2025129 -379.39557 0 986100 -379.39557 -379.39557 -0.039329881 0.32027193 -0.057326025 -0.38093554 -379.39557 0 986163 -379.39557 -379.39557 -0.0046284309 -0.0058089713 0.0159982 -0.024074522 -379.39557 0 Loop time of 4.69324 on 1 procs for 487 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 = -379.390981257 -379.39556643 -379.39556643 Force two-norm initial, final = 1.13584 2.80186e-05 Force max component initial, final = 1.02989 2.1231e-05 Final line search alpha, max atom move = 1 2.1231e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5486 | 3.5486 | 3.5486 | 0.0 | 75.61 Neigh | 0.5373 | 0.5373 | 0.5373 | 0.0 | 11.45 Comm | 0.23587 | 0.23587 | 0.23587 | 0.0 | 5.03 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.02 Other | | 0.3701 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 986163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986163 -379.23784 -379.23784 314.60608 -206.39698 -267.30817 1417.5234 -379.23784 0 986200 -379.24372 -379.24372 -208.95952 17.158202 -501.3223 -142.71446 -379.24372 0 986300 -379.24419 -379.24419 -29.859951 -46.757215 -8.7477877 -34.074849 -379.24419 0 986400 -379.24425 -379.24425 7.3949224 -0.20209 5.5652341 16.821623 -379.24425 0 986500 -379.24425 -379.24425 0.46119043 -0.29502139 1.3139248 0.36466787 -379.24425 0 986600 -379.24425 -379.24425 -0.0089782744 -0.096347418 0.10133481 -0.031922214 -379.24425 0 986700 -379.24425 -379.24425 9.182161e-05 0.00082745939 -0.00085459081 0.00030259625 -379.24425 0 986800 -379.24425 -379.24425 0.00041629637 0.00045597434 0.00012445992 0.00066845484 -379.24425 0 986900 -379.24425 -379.24425 1.4155046e-09 4.0042541e-08 1.6692852e-08 -5.2488879e-08 -379.24425 0 986904 -379.24425 -379.24425 3.7969821e-06 -6.6878578e-07 -5.0390739e-06 1.7098806e-05 -379.24425 0 Loop time of 7.21608 on 1 procs for 741 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 = -379.237837156 -379.244252531 -379.244252531 Force two-norm initial, final = 1.34903 1.57909e-08 Force max component initial, final = 1.2506 1.50821e-08 Final line search alpha, max atom move = 1 1.50821e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5046 | 5.5046 | 5.5046 | 0.0 | 76.28 Neigh | 0.80874 | 0.80874 | 0.80874 | 0.0 | 11.21 Comm | 0.25423 | 0.25423 | 0.25423 | 0.0 | 3.52 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.02 Other | | 0.6464 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986904 -379.07127 -379.07127 393.55001 -328.39483 -249.81203 1758.8569 -379.07127 0 987000 -379.07954 -379.07954 10.473016 -7.8368317 -103.22116 142.47704 -379.07954 0 987100 -379.07961 -379.07961 -1.8623519 -1.625395 -1.1358851 -2.8257756 -379.07961 0 987200 -379.07961 -379.07961 3.2238805 6.6211764 0.44257637 2.6078886 -379.07961 0 987300 -379.07961 -379.07961 -0.093632739 -0.071531129 -0.12963165 -0.079735435 -379.07961 0 987400 -379.07961 -379.07961 -0.0023181254 -0.004835751 0.0094410874 -0.011559713 -379.07961 0 987460 -379.07961 -379.07961 -0.00078306293 -0.00097443503 -0.0006727589 -0.00070199487 -379.07961 0 Loop time of 5.53398 on 1 procs for 556 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.071265376 -379.079614949 -379.079614949 Force two-norm initial, final = 1.65769 1.2278e-06 Force max component initial, final = 1.55214 8.60383e-07 Final line search alpha, max atom move = 1 8.60383e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3908 | 4.3908 | 4.3908 | 0.0 | 79.34 Neigh | 0.73689 | 0.73689 | 0.73689 | 0.0 | 13.32 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 2.81 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.02 Other | | 0.2491 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 168 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 : 987460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987460 -378.90292 -378.90292 450.89571 -333.37457 -191.70252 1877.7642 -378.90292 0 987500 -378.91136 -378.91136 184.74825 128.59887 324.99294 100.65294 -378.91136 0 987600 -378.91195 -378.91195 10.275814 11.237537 26.56372 -6.9738133 -378.91195 0 987700 -378.91198 -378.91198 -1.7556893 -1.0659924 -2.5191009 -1.6819747 -378.91198 0 987800 -378.91199 -378.91199 1.0097615 1.1169782 1.1257476 0.78655889 -378.91199 0 987900 -378.91199 -378.91199 -0.082662801 0.075698862 0.033836105 -0.35752337 -378.91199 0 988000 -378.91199 -378.91199 0.052266383 0.068060696 0.053907828 0.034830625 -378.91199 0 988009 -378.91199 -378.91199 0.057896149 0.10735131 0.009174897 0.057162239 -378.91199 0 Loop time of 5.33563 on 1 procs for 549 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 = -378.90291916 -378.911986715 -378.911986715 Force two-norm initial, final = 1.75646 0.000108801 Force max component initial, final = 1.65762 9.48243e-05 Final line search alpha, max atom move = 1 9.48243e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 75.73 Neigh | 0.55247 | 0.55247 | 0.55247 | 0.0 | 10.35 Comm | 0.25871 | 0.25871 | 0.25871 | 0.0 | 4.85 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.017567 | 0.017567 | 0.017567 | 0.0 | 0.33 Other | | 0.4657 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 138 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 : 988009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988009 -378.74147 -378.74147 394.27897 -398.25504 -85.438541 1666.5305 -378.74147 0 988100 -378.74918 -378.74918 23.358267 79.003448 -30.572046 21.643398 -378.74918 0 988200 -378.74935 -378.74935 3.2620859 14.337623 0.46945639 -5.0208222 -378.74935 0 988300 -378.74936 -378.74936 -4.0273907 -4.1740522 -5.9296351 -1.9784847 -378.74936 0 988400 -378.74936 -378.74936 0.77542517 -0.32716824 2.098826 0.55461778 -378.74936 0 988500 -378.74936 -378.74936 -0.01103577 -0.015955312 0.14773391 -0.16488591 -378.74936 0 988600 -378.74936 -378.74936 -0.024780842 -0.05698739 0.034734228 -0.052089365 -378.74936 0 988607 -378.74936 -378.74936 0.017931091 -0.0014930599 0.046252416 0.0090339164 -378.74936 0 Loop time of 5.80047 on 1 procs for 598 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 = -378.741468225 -378.749359005 -378.749359005 Force two-norm initial, final = 1.58222 6.24488e-05 Force max component initial, final = 1.47174 4.0858e-05 Final line search alpha, max atom move = 1 4.0858e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4131 | 4.4131 | 4.4131 | 0.0 | 76.08 Neigh | 0.72558 | 0.72558 | 0.72558 | 0.0 | 12.51 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 3.50 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.02 Other | | 0.4569 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988607 -378.78505 -378.78505 -69.8892 25.78982 53.857888 -289.31531 -378.78505 0 988700 -378.78536 -378.78536 -0.2786914 1.5631315 -1.1901351 -1.2090707 -378.78536 0 988800 -378.78536 -378.78536 -0.17677123 -0.24751709 -0.11320258 -0.16959401 -378.78536 0 988900 -378.78536 -378.78536 -0.011330367 -0.020364668 -0.0072372468 -0.0063891856 -378.78536 0 988901 -378.78536 -378.78536 0.060645042 0.014216965 0.093066695 0.074651466 -378.78536 0 Loop time of 2.73026 on 1 procs for 294 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 = -378.785054044 -378.785358807 -378.785358807 Force two-norm initial, final = 0.276683 0.00011117 Force max component initial, final = 0.255588 8.22112e-05 Final line search alpha, max atom move = 1 8.22112e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3683 | 2.3683 | 2.3683 | 0.0 | 86.74 Neigh | 0.21308 | 0.21308 | 0.21308 | 0.0 | 7.80 Comm | 0.053101 | 0.053101 | 0.053101 | 0.0 | 1.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.02 Other | | 0.095 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 988901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988901 -378.62966 -378.62966 368.59191 -465.55092 24.687859 1546.6388 -378.62966 0 989000 -378.63625 -378.63625 -5.6486462 -37.405137 20.730408 -0.27121018 -378.63625 0 989100 -378.63635 -378.63635 -7.1036275 -4.8709011 -4.0686956 -12.371286 -378.63635 0 989200 -378.63635 -378.63635 -1.0383752 -1.3906013 -1.4893703 -0.23515392 -378.63635 0 989300 -378.63635 -378.63635 -0.46857982 -0.15434088 -1.5905729 0.33917435 -378.63635 0 989400 -378.63635 -378.63635 -0.0028630882 0.046341563 -0.035343387 -0.019587441 -378.63635 0 989500 -378.63635 -378.63635 0.058061562 0.00042885924 0.10535369 0.068402141 -378.63635 0 989600 -378.63635 -378.63635 -0.0086034486 0.01204523 -0.022070858 -0.015784718 -378.63635 0 989700 -378.63635 -378.63635 -4.8098001e-07 2.228964e-06 -1.7374795e-06 -1.9344245e-06 -378.63635 0 989800 -378.63635 -378.63635 -4.4112375e-09 2.2191289e-08 -3.5886273e-08 4.6127173e-10 -378.63635 0 989859 -378.63635 -378.63635 3.2897523e-09 1.7906165e-09 6.7114379e-10 7.4074965e-09 -378.63635 0 Loop time of 8.67047 on 1 procs for 958 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 = -378.629663235 -378.636353827 -378.636353827 Force two-norm initial, final = 1.48721 7.70157e-12 Force max component initial, final = 1.36625 6.54272e-12 Final line search alpha, max atom move = 1 6.54272e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3474 | 7.3474 | 7.3474 | 0.0 | 84.74 Neigh | 0.5896 | 0.5896 | 0.5896 | 0.0 | 6.80 Comm | 0.19641 | 0.19641 | 0.19641 | 0.0 | 2.27 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.02 Other | | 0.5346 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 989859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989859 -378.49718 -378.49718 338.97736 -356.23304 1.0364453 1372.1287 -378.49718 0 989900 -378.50212 -378.50212 -35.950886 -49.673385 -42.327509 -15.851766 -378.50212 0 990000 -378.5025 -378.5025 -0.73810821 3.2217428 7.2427646 -12.678832 -378.5025 0 990100 -378.50251 -378.50251 -0.53020114 -0.96248835 0.85587763 -1.4839927 -378.50251 0 990200 -378.50251 -378.50251 1.7600244 0.66203657 2.1371331 2.4809034 -378.50251 0 990300 -378.50251 -378.50251 -0.027265515 0.14292148 -0.0079262205 -0.2167918 -378.50251 0 990400 -378.50251 -378.50251 -0.0063590154 -0.031622704 -0.017031995 0.029577654 -378.50251 0 990500 -378.50251 -378.50251 -0.0023433055 0.014834998 -0.0023735238 -0.019491391 -378.50251 0 990600 -378.50251 -378.50251 0.00038204398 -0.00089581625 0.0016221812 0.000419767 -378.50251 0 990700 -378.50251 -378.50251 -2.4008419e-08 -2.1983674e-07 1.4907324e-08 1.3290416e-07 -378.50251 0 990800 -378.50251 -378.50251 -2.3522956e-09 -6.1607661e-09 -9.5347846e-10 5.7357857e-11 -378.50251 0 990900 -378.50251 -378.50251 8.2562021e-09 7.6014832e-09 1.232282e-08 4.8443035e-09 -378.50251 0 990929 -378.50251 -378.50251 5.8903028e-10 -1.6351925e-09 2.3026235e-09 1.0996598e-09 -378.50251 0 Loop time of 9.52704 on 1 procs for 1070 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 = -378.497184591 -378.502505918 -378.502505918 Force two-norm initial, final = 1.30863 3.45521e-12 Force max component initial, final = 1.2125 2.03521e-12 Final line search alpha, max atom move = 1 2.03521e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0685 | 8.0685 | 8.0685 | 0.0 | 84.69 Neigh | 0.50269 | 0.50269 | 0.50269 | 0.0 | 5.28 Comm | 0.27128 | 0.27128 | 0.27128 | 0.0 | 2.85 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.20 Other | | 0.6655 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 113 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 : 990929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990929 -378.38326 -378.38326 278.84224 -347.96726 -6.4496673 1190.9437 -378.38326 0 991000 -378.38706 -378.38706 -6.4934063 -120.85276 -59.306725 160.67926 -378.38706 0 991100 -378.38721 -378.38721 12.336588 -11.034249 24.776231 23.267782 -378.38721 0 991200 -378.38722 -378.38722 3.8238878 -0.701213 5.9797952 6.1930812 -378.38722 0 991300 -378.38722 -378.38722 0.68899777 -0.84760868 2.619235 0.29536704 -378.38722 0 991400 -378.38722 -378.38722 -0.15723974 0.047738649 0.0922014 -0.61165928 -378.38722 0 991500 -378.38722 -378.38722 -0.16431691 0.024828815 0.010499212 -0.52827876 -378.38722 0 991600 -378.38722 -378.38722 -0.1536103 -0.017137496 0.0033324638 -0.44702587 -378.38722 0 991699 -378.38722 -378.38722 2.969161e-05 0.00014925756 -8.1995894e-05 2.1813165e-05 -378.38722 0 Loop time of 7.17087 on 1 procs for 770 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 = -378.383261671 -378.387218934 -378.387218934 Force two-norm initial, final = 1.14379 7.07392e-06 Force max component initial, final = 1.05272 1.76472e-06 Final line search alpha, max atom move = 1 1.76472e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3676 | 5.3676 | 5.3676 | 0.0 | 74.85 Neigh | 0.57711 | 0.57711 | 0.57711 | 0.0 | 8.05 Comm | 0.33682 | 0.33682 | 0.33682 | 0.0 | 4.70 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.02 Other | | 0.8874 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 139 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 : 991699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991699 -378.29123 -378.29123 234.31477 -345.74778 7.647413 1041.0447 -378.29123 0 991700 -378.29147 -378.29147 -164.93167 -200.87129 -107.93753 -185.9862 -378.29147 0 991800 -378.29415 -378.29415 -49.662028 -52.447556 -25.822511 -70.716015 -378.29415 0 991900 -378.29423 -378.29423 1.7808094 5.7548575 -1.0780834 0.66565398 -378.29423 0 992000 -378.29423 -378.29423 1.0189412 2.3345528 -0.29913473 1.0214054 -378.29423 0 992100 -378.29423 -378.29423 -0.50709028 -1.0698849 -1.6345058 1.1831199 -378.29423 0 992200 -378.29423 -378.29423 -0.00030578842 0.0072649904 -0.003315554 -0.0048668016 -378.29423 0 992226 -378.29423 -378.29423 -0.00054081381 0.0084851167 -0.004835462 -0.0052720962 -378.29423 0 Loop time of 5.10416 on 1 procs for 527 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 = -378.291231269 -378.294233234 -378.294233234 Force two-norm initial, final = 1.00508 1.01113e-05 Force max component initial, final = 0.920479 7.50566e-06 Final line search alpha, max atom move = 1 7.50566e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7888 | 3.7888 | 3.7888 | 0.0 | 74.23 Neigh | 0.59837 | 0.59837 | 0.59837 | 0.0 | 11.72 Comm | 0.30571 | 0.30571 | 0.30571 | 0.0 | 5.99 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.4098 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 132 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 : 992226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992226 -378.22201 -378.22201 142.29904 -282.86705 -21.83548 731.59966 -378.22201 0 992300 -378.22356 -378.22356 3.4779264 -0.24999971 17.10023 -6.416451 -378.22356 0 992400 -378.22368 -378.22368 2.8936484 0.39633458 5.0561527 3.2284578 -378.22368 0 992500 -378.22369 -378.22369 1.6863343 -0.5598195 -1.2290374 6.8478599 -378.22369 0 992600 -378.22369 -378.22369 -0.077611708 -0.25889415 -0.095844591 0.12190362 -378.22369 0 992649 -378.22369 -378.22369 -0.031160283 -0.020834457 -0.035031782 -0.03761461 -378.22369 0 Loop time of 3.99667 on 1 procs for 423 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 = -378.222007319 -378.223686285 -378.223686285 Force two-norm initial, final = 0.72116 5.30476e-05 Force max component initial, final = 0.647055 3.32656e-05 Final line search alpha, max atom move = 1 3.32656e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2397 | 3.2397 | 3.2397 | 0.0 | 81.06 Neigh | 0.31165 | 0.31165 | 0.31165 | 0.0 | 7.80 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 3.19 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.46 Other | | 0.2995 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 992649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992649 -378.176 -378.176 95.00697 -152.83337 25.918724 411.93555 -378.176 0 992700 -378.17667 -378.17667 -11.887709 -18.504552 -14.541307 -2.6172679 -378.17667 0 992800 -378.17672 -378.17672 -2.3761496 1.3356583 -6.0689395 -2.3951677 -378.17672 0 992900 -378.17672 -378.17672 0.84504662 0.5521873 0.99275251 0.99020005 -378.17672 0 993000 -378.17672 -378.17672 0.017818538 0.051464628 -0.0045483746 0.0065393596 -378.17672 0 993100 -378.17672 -378.17672 0.044446094 0.014750756 0.038699198 0.079888329 -378.17672 0 993200 -378.17672 -378.17672 -0.060221045 -0.033512631 -0.076934586 -0.070215917 -378.17672 0 993300 -378.17672 -378.17672 -0.00022126747 0.00060982719 0.000787062 -0.0020606916 -378.17672 0 993381 -378.17672 -378.17672 5.6585175e-07 3.1110261e-07 8.330937e-07 5.5335896e-07 -378.17672 0 Loop time of 6.79798 on 1 procs for 732 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 = -378.175996176 -378.176718184 -378.176718184 Force two-norm initial, final = 0.409883 1.18946e-08 Force max component initial, final = 0.364399 3.59913e-09 Final line search alpha, max atom move = 1 3.59913e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.962 | 4.962 | 4.962 | 0.0 | 72.99 Neigh | 0.62738 | 0.62738 | 0.62738 | 0.0 | 9.23 Comm | 0.29871 | 0.29871 | 0.29871 | 0.0 | 4.39 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.26 Other | | 0.8917 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 134 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 : 993381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993381 -378.15456 -378.15456 91.676947 -44.231664 103.02119 216.24132 -378.15456 0 993400 -378.15474 -378.15474 -1.6216288 0.31542328 0.10884488 -5.2891547 -378.15474 0 993500 -378.15478 -378.15478 1.0542171 -4.675673 -5.1225285 12.960853 -378.15478 0 993600 -378.15478 -378.15478 -0.34707375 1.6732246 -3.8038326 1.0893868 -378.15478 0 993700 -378.15478 -378.15478 -0.65869611 -1.2942054 -0.75229894 0.070416038 -378.15478 0 993800 -378.15478 -378.15478 -0.063189633 -0.29935535 0.093083846 0.0167026 -378.15478 0 993900 -378.15478 -378.15478 0.01540007 0.054215331 0.043522331 -0.051537452 -378.15478 0 994000 -378.15478 -378.15478 0.00072576269 0.013386962 -0.0075637702 -0.0036459037 -378.15478 0 994100 -378.15478 -378.15478 6.5961207e-05 0.00074747314 0.00143832 -0.0019879095 -378.15478 0 994200 -378.15478 -378.15478 -7.5571209e-06 -1.0513472e-05 -4.1038496e-06 -8.0540414e-06 -378.15478 0 994300 -378.15478 -378.15478 5.5747824e-09 -2.805842e-08 1.7806059e-08 2.6976708e-08 -378.15478 0 994400 -378.15478 -378.15478 2.7923763e-10 9.4192608e-10 1.2715953e-09 -1.3758085e-09 -378.15478 0 994414 -378.15478 -378.15478 -4.5478406e-09 -1.1327718e-09 -1.1977685e-08 -5.3306472e-10 -378.15478 0 Loop time of 8.96681 on 1 procs for 1033 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 = -378.154562797 -378.154781713 -378.154781713 Force two-norm initial, final = 0.226063 1.07996e-11 Force max component initial, final = 0.191314 1.05972e-11 Final line search alpha, max atom move = 1 1.05972e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5174 | 7.5174 | 7.5174 | 0.0 | 83.84 Neigh | 0.18688 | 0.18688 | 0.18688 | 0.0 | 2.08 Comm | 0.19525 | 0.19525 | 0.19525 | 0.0 | 2.18 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.01 Modify | 0.018614 | 0.018614 | 0.018614 | 0.0 | 0.21 Other | | 1.048 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994414 -378.15773 -378.15773 18.11352 23.168036 67.182155 -36.009633 -378.15773 0 994500 -378.15778 -378.15778 1.3191259 -3.7454758 3.3585683 4.3442852 -378.15778 0 994600 -378.15779 -378.15779 0.31797518 1.2273719 -0.42145308 0.14800674 -378.15779 0 994700 -378.15779 -378.15779 -2.1730772 -4.0400069 -2.1498023 -0.32942251 -378.15779 0 994800 -378.15779 -378.15779 0.11669207 -0.32793512 0.23047022 0.44754112 -378.15779 0 994900 -378.15779 -378.15779 0.0015795724 0.00071168997 0.0036955451 0.00033148198 -378.15779 0 994971 -378.15779 -378.15779 -0.00040862639 -0.00029760006 -0.00020158363 -0.00072669548 -378.15779 0 Loop time of 4.88261 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 = -378.15772613 -378.15778916 -378.15778916 Force two-norm initial, final = 0.0751948 7.20796e-07 Force max component initial, final = 0.0594426 6.42996e-07 Final line search alpha, max atom move = 1 6.42996e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7933 | 3.7933 | 3.7933 | 0.0 | 77.69 Neigh | 0.1973 | 0.1973 | 0.1973 | 0.0 | 4.04 Comm | 0.21391 | 0.21391 | 0.21391 | 0.0 | 4.38 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.01757 | 0.01757 | 0.01757 | 0.0 | 0.36 Other | | 0.6603 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 994971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994971 -378.18461 -378.18461 -99.643567 115.28322 0.6618164 -414.87573 -378.18461 0 995000 -378.18495 -378.18495 23.628562 74.687282 19.702392 -23.503988 -378.18495 0 995100 -378.185 -378.185 8.2162075 8.9560222 -11.874202 27.566803 -378.185 0 995200 -378.18501 -378.18501 -0.77516109 -1.0461378 1.2709423 -2.5502877 -378.18501 0 995300 -378.18501 -378.18501 -0.19077737 0.36933762 0.096932315 -1.0386021 -378.18501 0 995400 -378.18501 -378.18501 0.0078159395 0.020444128 0.027711603 -0.024707913 -378.18501 0 995500 -378.18501 -378.18501 0.00014429845 0.00027531295 0.00029797798 -0.00014039558 -378.18501 0 995600 -378.18501 -378.18501 3.0354746e-07 -1.9603872e-06 3.0274979e-06 -1.5646831e-07 -378.18501 0 995700 -378.18501 -378.18501 -1.2336322e-07 -1.4202525e-07 -1.402674e-07 -8.779702e-08 -378.18501 0 995778 -378.18501 -378.18501 -4.4573062e-10 -4.2250608e-09 2.1613345e-09 7.2653441e-10 -378.18501 0 Loop time of 7.1747 on 1 procs for 807 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 = -378.184613138 -378.185011935 -378.185011935 Force two-norm initial, final = 0.389929 1.06908e-11 Force max component initial, final = 0.367085 3.73776e-12 Final line search alpha, max atom move = 1 3.73776e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9754 | 5.9754 | 5.9754 | 0.0 | 83.28 Neigh | 0.26274 | 0.26274 | 0.26274 | 0.0 | 3.66 Comm | 0.27991 | 0.27991 | 0.27991 | 0.0 | 3.90 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.018903 | 0.018903 | 0.018903 | 0.0 | 0.26 Other | | 0.6374 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 995778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995778 -378.23578 -378.23578 -146.99433 139.71704 6.0460168 -586.74604 -378.23578 0 995800 -378.23659 -378.23659 -19.23262 48.866692 -59.526518 -47.038035 -378.23659 0 995900 -378.2367 -378.2367 2.9499148 1.3545426 17.529462 -10.03426 -378.2367 0 996000 -378.2367 -378.2367 -2.2247197 0.78066589 -4.8739261 -2.5808988 -378.2367 0 996100 -378.2367 -378.2367 0.35317757 0.24346076 0.56082786 0.25524408 -378.2367 0 996200 -378.2367 -378.2367 0.17186791 0.40234469 0.42710845 -0.31384942 -378.2367 0 996300 -378.2367 -378.2367 -0.022189847 0.048716197 0.053077791 -0.16836353 -378.2367 0 996400 -378.2367 -378.2367 0.0021056299 0.053537482 -0.022152058 -0.025068534 -378.2367 0 996428 -378.2367 -378.2367 0.010829255 -0.0035633066 0.035511883 0.00053919009 -378.2367 0 Loop time of 5.89599 on 1 procs for 650 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 = -378.235784678 -378.236703105 -378.236703105 Force two-norm initial, final = 0.553367 3.2286e-05 Force max component initial, final = 0.519097 3.14138e-05 Final line search alpha, max atom move = 1 3.14138e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.619 | 4.619 | 4.619 | 0.0 | 78.34 Neigh | 0.37528 | 0.37528 | 0.37528 | 0.0 | 6.37 Comm | 0.20761 | 0.20761 | 0.20761 | 0.0 | 3.52 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.02 Other | | 0.6923 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 996428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996428 -378.31055 -378.31055 -239.77783 151.0871 8.3140034 -878.73459 -378.31055 0 996500 -378.31243 -378.31243 8.3941967 -24.776028 13.950641 36.007976 -378.31243 0 996600 -378.31251 -378.31251 -2.8559471 0.19706779 -5.9711676 -2.7937416 -378.31251 0 996700 -378.31251 -378.31251 1.8922012 -1.1512734 2.4113576 4.4165195 -378.31251 0 996800 -378.31251 -378.31251 -0.54615733 0.35912786 -0.32083698 -1.6767629 -378.31251 0 996900 -378.31251 -378.31251 -0.017130288 -0.022720197 0.011548052 -0.040218719 -378.31251 0 997000 -378.31251 -378.31251 -0.011827248 -0.0063207577 -0.02958248 0.00042149247 -378.31251 0 997013 -378.31251 -378.31251 0.0071301682 0.010390846 0.0096146549 0.0013850039 -378.31251 0 Loop time of 5.51866 on 1 procs for 585 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 = -378.310546874 -378.312512039 -378.312512039 Force two-norm initial, final = 0.816703 2.02558e-05 Force max component initial, final = 0.777308 9.18888e-06 Final line search alpha, max atom move = 1 9.18888e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1573 | 4.1573 | 4.1573 | 0.0 | 75.33 Neigh | 0.45522 | 0.45522 | 0.45522 | 0.0 | 8.25 Comm | 0.23667 | 0.23667 | 0.23667 | 0.0 | 4.29 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.02 Other | | 0.6679 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 113 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 : 997013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997013 -378.40929 -378.40929 -261.88475 256.87588 -45.930321 -996.59982 -378.40929 0 997100 -378.41224 -378.41224 38.635624 13.575107 3.5969523 98.734813 -378.41224 0 997200 -378.41233 -378.41233 8.1407665 -4.8509451 8.9525288 20.320716 -378.41233 0 997300 -378.41233 -378.41233 -3.5823676 -4.7822861 -3.7191693 -2.2456473 -378.41233 0 997400 -378.41233 -378.41233 -0.18896984 -0.21532555 -0.058549276 -0.2930347 -378.41233 0 997500 -378.41233 -378.41233 -0.0099916275 -0.0012776797 -0.0052611035 -0.023436099 -378.41233 0 997600 -378.41233 -378.41233 2.0469146e-06 1.3170741e-05 2.8770583e-05 -3.580058e-05 -378.41233 0 997700 -378.41233 -378.41233 2.7194452e-06 1.1303796e-06 2.2445291e-06 4.783427e-06 -378.41233 0 997794 -378.41233 -378.41233 -4.2918993e-09 5.7464843e-09 2.0392965e-10 -1.8826112e-08 -378.41233 0 Loop time of 7.72186 on 1 procs for 781 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 = -378.409286829 -378.412333501 -378.412333501 Force two-norm initial, final = 0.949706 2.41643e-11 Force max component initial, final = 0.881365 1.66495e-11 Final line search alpha, max atom move = 1 1.66495e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4011 | 5.4011 | 5.4011 | 0.0 | 69.95 Neigh | 1.0547 | 1.0547 | 1.0547 | 0.0 | 13.66 Comm | 0.40228 | 0.40228 | 0.40228 | 0.0 | 5.21 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.02 Other | | 0.8618 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 236 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997794 -378.53085 -378.53085 -258.1613 355.01865 39.502997 -1169.0056 -378.53085 0 997800 -378.53331 -378.53331 -292.28141 -32.337834 -686.46175 -158.04466 -378.53331 0 997900 -378.53477 -378.53477 -34.009692 1.0044987 13.217182 -116.25076 -378.53477 0 998000 -378.53491 -378.53491 -15.535642 -2.0872516 -4.4621102 -40.057564 -378.53491 0 998100 -378.53491 -378.53491 0.21083449 0.59845861 0.002753852 0.031290992 -378.53491 0 998200 -378.53492 -378.53492 -0.16292442 -0.14360319 -0.15764846 -0.18752162 -378.53492 0 998300 -378.53492 -378.53492 0.053771777 0.054886119 0.1268717 -0.020442489 -378.53492 0 998400 -378.53492 -378.53492 -0.02994026 0.018960279 -0.017494418 -0.091286642 -378.53492 0 998500 -378.53492 -378.53492 0.047490863 0.050030653 0.050339701 0.042102235 -378.53492 0 998538 -378.53492 -378.53492 6.7811611e-05 -0.00035245773 8.1509917e-05 0.00047438265 -378.53492 0 Loop time of 8.25288 on 1 procs for 744 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 = -378.530845056 -378.534915104 -378.534915104 Force two-norm initial, final = 1.12586 3.9687e-06 Force max component initial, final = 1.03353 7.9129e-07 Final line search alpha, max atom move = 1 7.9129e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5646 | 5.5646 | 5.5646 | 0.0 | 67.43 Neigh | 1.7498 | 1.7498 | 1.7498 | 0.0 | 21.20 Comm | 0.3019 | 0.3019 | 0.3019 | 0.0 | 3.66 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.02 Other | | 0.6345 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 386 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998538 -378.67038 -378.67038 -337.43683 322.77181 -4.8959357 -1330.1863 -378.67038 0 998600 -378.67554 -378.67554 -40.179011 -22.618985 -22.178057 -75.73999 -378.67554 0 998700 -378.67577 -378.67577 -18.321018 -4.3515001 -3.9128985 -46.698657 -378.67577 0 998800 -378.67579 -378.67579 -1.8349081 2.1524187 -4.3020964 -3.3550467 -378.67579 0 998900 -378.6758 -378.6758 0.2692209 0.056974902 0.57996608 0.17072172 -378.6758 0 999000 -378.6758 -378.6758 -0.0017021356 -0.0069821022 -0.14707818 0.14895387 -378.6758 0 999100 -378.6758 -378.6758 0.0098660325 0.015132218 -0.0010956827 0.015561562 -378.6758 0 999200 -378.6758 -378.6758 0.0024770118 0.0071653858 0.0094569794 -0.0091913298 -378.6758 0 999300 -378.6758 -378.6758 3.375398e-06 3.8729274e-06 3.3606159e-06 2.8926506e-06 -378.6758 0 999400 -378.6758 -378.6758 -2.6623688e-08 -2.0134245e-08 -3.4291538e-08 -2.5445282e-08 -378.6758 0 999500 -378.6758 -378.6758 3.3584509e-09 2.6325197e-09 3.7951044e-09 3.6477285e-09 -378.6758 0 999520 -378.6758 -378.6758 3.7156164e-09 6.4243651e-09 6.3226624e-09 -1.6001784e-09 -378.6758 0 Loop time of 10.0072 on 1 procs for 982 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 = -378.670382751 -378.675795157 -378.675795157 Force two-norm initial, final = 1.26308 8.33122e-12 Force max component initial, final = 1.17573 5.67561e-12 Final line search alpha, max atom move = 1 5.67561e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2071 | 7.2071 | 7.2071 | 0.0 | 72.02 Neigh | 1.613 | 1.613 | 1.613 | 0.0 | 16.12 Comm | 0.40592 | 0.40592 | 0.40592 | 0.0 | 4.06 Output | 0.016678 | 0.016678 | 0.016678 | 0.0 | 0.17 Modify | 0.0022154 | 0.0022154 | 0.0022154 | 0.0 | 0.02 Other | | 0.7623 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 350 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999520 -378.82381 -378.82381 -311.97768 450.6905 27.603 -1414.2265 -378.82381 0 999600 -378.82983 -378.82983 82.012304 123.42876 60.268768 62.339382 -378.82983 0 999700 -378.83011 -378.83011 -0.39234089 5.0194955 3.5149091 -9.7114273 -378.83011 0 999800 -378.83012 -378.83012 0.57282763 1.6336702 -7.3222129 7.4070256 -378.83012 0 999900 -378.83013 -378.83013 -0.081890965 -0.13668446 -0.18481604 0.075827607 -378.83013 0 1000000 -378.83013 -378.83013 -0.029245209 -0.031422373 -0.038334127 -0.017979128 -378.83013 0 1000100 -378.83013 -378.83013 5.7848111e-05 0.00053424371 -2.1423208e-05 -0.00033927617 -378.83013 0 1000200 -378.83013 -378.83013 1.0309376e-05 -0.00027506134 5.0499145e-05 0.00025549032 -378.83013 0 1000272 -378.83013 -378.83013 3.5964998e-07 1.1802006e-06 1.3217139e-06 -1.4229646e-06 -378.83013 0 Loop time of 7.3422 on 1 procs for 752 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 = -378.823810978 -378.830125181 -378.830125181 Force two-norm initial, final = 1.36841 2.40188e-09 Force max component initial, final = 1.2496 1.25751e-09 Final line search alpha, max atom move = 1 1.25751e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3244 | 5.3244 | 5.3244 | 0.0 | 72.52 Neigh | 0.86141 | 0.86141 | 0.86141 | 0.0 | 11.73 Comm | 0.34614 | 0.34614 | 0.34614 | 0.0 | 4.71 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.02 Other | | 0.8082 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 193 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000272 -378.98448 -378.98448 -296.8278 437.04974 121.59296 -1449.1261 -378.98448 0 1000300 -378.99026 -378.99026 128.88066 185.04113 176.7911 24.809748 -378.99026 0 1000400 -378.99127 -378.99127 -28.951683 -47.139344 -62.690633 22.974928 -378.99127 0 1000500 -378.99131 -378.99131 3.8366497 3.136581 -0.88620158 9.2595696 -378.99131 0 1000600 -378.99131 -378.99131 -1.0719322 0.20238415 0.45205526 -3.8702361 -378.99131 0 1000700 -378.99131 -378.99131 0.89500224 0.92325366 1.6789062 0.082846907 -378.99131 0 1000790 -378.99131 -378.99131 0.0012407178 0.0031688631 -0.00051589159 0.0010691818 -378.99131 0 Loop time of 5.53875 on 1 procs for 518 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 = -378.984477608 -378.99131356 -378.99131356 Force two-norm initial, final = 1.40081 4.94801e-06 Force max component initial, final = 1.28005 2.79766e-06 Final line search alpha, max atom move = 1 2.79766e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8769 | 3.8769 | 3.8769 | 0.0 | 70.00 Neigh | 1.0553 | 1.0553 | 1.0553 | 0.0 | 19.05 Comm | 0.1445 | 0.1445 | 0.1445 | 0.0 | 2.61 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.03 Other | | 0.4603 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 226 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000790 -379.14511 -379.14511 -291.83789 384.81283 165.54568 -1425.8722 -379.14511 0 1000800 -379.14965 -379.14965 -222.32278 -263.53142 -356.38738 -47.049524 -379.14965 0 1000900 -379.1519 -379.1519 -4.3429789 0.47540499 -4.8775496 -8.6267922 -379.1519 0 1001000 -379.15194 -379.15194 -3.9928288 -2.9012328 -5.2455213 -3.8317323 -379.15194 0 1001100 -379.15194 -379.15194 -0.43031119 0.84116727 -1.7668716 -0.36522928 -379.15194 0 1001200 -379.15194 -379.15194 0.29627318 -0.022933454 0.65793028 0.25382271 -379.15194 0 1001300 -379.15194 -379.15194 8.3966712e-06 0.0003104712 0.00030333491 -0.0005886161 -379.15194 0 1001400 -379.15194 -379.15194 -3.7163499e-06 -1.2401587e-06 6.6294447e-08 -9.9751854e-06 -379.15194 0 1001500 -379.15194 -379.15194 -1.9762779e-08 -1.1809796e-07 -8.0570761e-08 1.3938038e-07 -379.15194 0 1001600 -379.15194 -379.15194 1.1879747e-08 7.8839237e-08 -8.3547179e-09 -3.4845278e-08 -379.15194 0 1001611 -379.15194 -379.15194 -4.309971e-08 -1.251453e-08 -7.2922007e-08 -4.3862593e-08 -379.15194 0 Loop time of 7.77827 on 1 procs for 821 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 = -379.145107676 -379.151938615 -379.151938615 Force two-norm initial, final = 1.37266 8.34709e-11 Force max component initial, final = 1.25915 6.43786e-11 Final line search alpha, max atom move = 1 6.43786e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4967 | 6.4967 | 6.4967 | 0.0 | 83.52 Neigh | 0.79356 | 0.79356 | 0.79356 | 0.0 | 10.20 Comm | 0.08933 | 0.08933 | 0.08933 | 0.0 | 1.15 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.02 Other | | 0.3963 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 160 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001611 -379.29714 -379.29714 -271.69121 296.51444 217.84333 -1329.4314 -379.29714 0 1001700 -379.30312 -379.30312 -26.472377 -18.58923 51.396227 -112.22413 -379.30312 0 1001800 -379.30325 -379.30325 3.8141532 2.6024128 -1.1836753 10.023722 -379.30325 0 1001900 -379.30326 -379.30326 -2.4498987 -4.6227938 7.5138631 -10.240765 -379.30326 0 1002000 -379.30326 -379.30326 0.012518654 0.049731701 0.024285724 -0.036461463 -379.30326 0 1002023 -379.30326 -379.30326 -0.033713638 -0.025177167 -0.03827818 -0.037685568 -379.30326 0 Loop time of 4.5887 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.297137031 -379.303263874 -379.303263874 Force two-norm initial, final = 1.27574 5.25847e-05 Force max component initial, final = 1.17366 3.37839e-05 Final line search alpha, max atom move = 1 3.37839e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0693 | 3.0693 | 3.0693 | 0.0 | 66.89 Neigh | 1.0139 | 1.0139 | 1.0139 | 0.0 | 22.09 Comm | 0.15665 | 0.15665 | 0.15665 | 0.0 | 3.41 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.02 Other | | 0.3478 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 224 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002023 -379.43134 -379.43134 -283.87974 162.70927 201.49948 -1215.848 -379.43134 0 1002100 -379.43628 -379.43628 23.414704 70.965881 -25.124437 24.402669 -379.43628 0 1002200 -379.43637 -379.43637 0.46386879 3.7260376 0.23374836 -2.5681796 -379.43637 0 1002300 -379.43638 -379.43638 -0.032882946 0.11542228 -0.44519003 0.23111892 -379.43638 0 1002380 -379.43638 -379.43638 -0.0049179631 -0.042671684 -0.015406449 0.043324243 -379.43638 0 Loop time of 3.52436 on 1 procs for 357 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 = -379.43133507 -379.436376803 -379.436376803 Force two-norm initial, final = 1.14865 6.11712e-05 Force max component initial, final = 1.07312 3.82459e-05 Final line search alpha, max atom move = 1 3.82459e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6065 | 2.6065 | 2.6065 | 0.0 | 73.96 Neigh | 0.46427 | 0.46427 | 0.46427 | 0.0 | 13.17 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 5.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.2509 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1002380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002380 -379.53959 -379.53959 -283.25108 -22.740542 165.62146 -992.63417 -379.53959 0 1002400 -379.54227 -379.54227 151.07272 196.3865 178.47597 78.355703 -379.54227 0 1002500 -379.54317 -379.54317 -26.043179 -55.113508 -17.073462 -5.9425657 -379.54317 0 1002600 -379.54325 -379.54325 -0.1813275 10.722205 -9.5266971 -1.7394907 -379.54325 0 1002700 -379.54326 -379.54326 1.2991883 1.2769078 1.574229 1.0464281 -379.54326 0 1002800 -379.54326 -379.54326 -0.017882993 0.041947116 0.076463492 -0.17205959 -379.54326 0 1002900 -379.54326 -379.54326 0.1051912 -0.099061346 0.44467357 -0.030038631 -379.54326 0 1003000 -379.54326 -379.54326 -0.00067942539 -0.0036291938 -3.4351575e-05 0.0016252692 -379.54326 0 1003100 -379.54326 -379.54326 -3.208928e-07 0.00017581899 -0.0001518261 -2.4955565e-05 -379.54326 0 1003180 -379.54326 -379.54326 3.4123575e-08 3.009087e-08 3.9770369e-08 3.2509487e-08 -379.54326 0 Loop time of 7.72614 on 1 procs for 800 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 = -379.539589247 -379.543256265 -379.543256265 Force two-norm initial, final = 0.931285 8.23825e-11 Force max component initial, final = 0.875898 3.50811e-11 Final line search alpha, max atom move = 1 3.50811e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9332 | 5.9332 | 5.9332 | 0.0 | 76.79 Neigh | 0.78389 | 0.78389 | 0.78389 | 0.0 | 10.15 Comm | 0.28667 | 0.28667 | 0.28667 | 0.0 | 3.71 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.02 Other | | 0.7202 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 182 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 : 1003180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003180 -379.61453 -379.61453 -56.213359 -11.977424 412.41411 -569.07676 -379.61453 0 1003200 -379.61588 -379.61588 -56.512638 5.7058728 -104.30986 -70.933931 -379.61588 0 1003300 -379.61627 -379.61627 22.258986 24.541542 21.759629 20.475787 -379.61627 0 1003400 -379.61632 -379.61632 1.4316226 1.5764848 1.5430426 1.1753404 -379.61632 0 1003500 -379.61633 -379.61633 -0.90135533 0.42258775 -1.3325746 -1.7940791 -379.61633 0 1003600 -379.61633 -379.61633 -0.074328074 0.40340886 -0.082002502 -0.54439058 -379.61633 0 1003700 -379.61633 -379.61633 -0.087159721 -0.28244032 -0.005705981 0.026667144 -379.61633 0 1003800 -379.61633 -379.61633 0.078907445 0.12190601 0.016755442 0.098060878 -379.61633 0 1003900 -379.61633 -379.61633 -0.00059699626 0.014116182 -0.011382367 -0.0045248044 -379.61633 0 1004000 -379.61633 -379.61633 -8.3821827e-07 -1.1369145e-05 -1.644324e-05 2.5297729e-05 -379.61633 0 1004090 -379.61633 -379.61633 3.0486761e-07 -3.8579799e-07 7.4989567e-07 5.5050516e-07 -379.61633 0 Loop time of 8.7078 on 1 procs for 910 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 = -379.614528029 -379.616329049 -379.616329049 Force two-norm initial, final = 0.647172 9.10897e-10 Force max component initial, final = 0.50201 6.61305e-10 Final line search alpha, max atom move = 1 6.61305e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.415 | 6.415 | 6.415 | 0.0 | 73.67 Neigh | 0.96801 | 0.96801 | 0.96801 | 0.0 | 11.12 Comm | 0.41456 | 0.41456 | 0.41456 | 0.0 | 4.76 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.018257 | 0.018257 | 0.018257 | 0.0 | 0.21 Other | | 0.8916 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004090 -379.6534 -379.6534 28.919059 -212.54579 427.17508 -127.87212 -379.6534 0 1004100 -379.6537 -379.6537 28.619656 117.34308 139.25295 -170.73706 -379.6537 0 1004200 -379.65379 -379.65379 3.837549 -4.5904088 5.9957744 10.107281 -379.65379 0 1004300 -379.6538 -379.6538 -3.4803947 3.4239714 -2.4999728 -11.365183 -379.6538 0 1004400 -379.6538 -379.6538 1.0143828 1.4782536 0.76465929 0.80023553 -379.6538 0 1004500 -379.6538 -379.6538 0.0014985965 0.00019339614 -0.0043626075 0.0086650009 -379.6538 0 1004600 -379.6538 -379.6538 -0.00010651224 0.00068237088 -0.00078001732 -0.00022189028 -379.6538 0 1004700 -379.6538 -379.6538 8.6655715e-08 2.3255297e-06 5.2395846e-06 -7.3051471e-06 -379.6538 0 1004800 -379.6538 -379.6538 -2.5158276e-07 -2.5378165e-07 -3.3755747e-07 -1.6340917e-07 -379.6538 0 1004900 -379.6538 -379.6538 1.4887395e-09 1.7639756e-09 2.6008578e-09 1.0138511e-10 -379.6538 0 1004994 -379.6538 -379.6538 1.9289095e-09 5.0865389e-09 4.845815e-09 -4.1456254e-09 -379.6538 0 Loop time of 8.18213 on 1 procs for 904 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 = -379.653402348 -379.653800602 -379.653800602 Force two-norm initial, final = 0.446027 7.63001e-12 Force max component initial, final = 0.376779 4.48714e-12 Final line search alpha, max atom move = 1 4.48714e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7704 | 6.7704 | 6.7704 | 0.0 | 82.75 Neigh | 0.44966 | 0.44966 | 0.44966 | 0.0 | 5.50 Comm | 0.2749 | 0.2749 | 0.2749 | 0.0 | 3.36 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.03 Other | | 0.6847 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 100 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 : 1004994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004994 -379.65766 -379.65766 -8.2319324 -442.14256 401.78995 15.656809 -379.65766 0 1005000 -379.65778 -379.65778 48.207941 29.377035 85.53989 29.706897 -379.65778 0 1005100 -379.6578 -379.6578 3.2145288 4.7942306 1.6008006 3.2485552 -379.6578 0 1005200 -379.6578 -379.6578 -0.68666842 -0.96156854 0.20360256 -1.3020393 -379.6578 0 1005300 -379.6578 -379.6578 0.28742029 0.21067816 -0.06212601 0.71370873 -379.6578 0 1005400 -379.6578 -379.6578 0.16051084 -0.48047471 0.21586284 0.7461444 -379.6578 0 1005500 -379.6578 -379.6578 0.06645789 0.011415548 0.11984553 0.068112592 -379.6578 0 1005600 -379.6578 -379.6578 8.7490732e-05 0.00063648062 -0.00051866332 0.00014465489 -379.6578 0 1005700 -379.6578 -379.6578 -2.4958799e-06 -7.6571881e-07 -1.4424062e-06 -5.2795146e-06 -379.6578 0 1005800 -379.6578 -379.6578 -5.4830633e-08 -6.2569924e-08 -5.6731462e-08 -4.5190512e-08 -379.6578 0 1005864 -379.6578 -379.6578 6.4334579e-11 -1.255162e-08 -1.0910102e-08 2.3654725e-08 -379.6578 0 Loop time of 7.56061 on 1 procs for 870 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 = -379.657663833 -379.657798073 -379.657798073 Force two-norm initial, final = 0.527974 2.58846e-11 Force max component initial, final = 0.389988 2.08641e-11 Final line search alpha, max atom move = 1 2.08641e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4678 | 6.4678 | 6.4678 | 0.0 | 85.55 Neigh | 0.15614 | 0.15614 | 0.15614 | 0.0 | 2.07 Comm | 0.32025 | 0.32025 | 0.32025 | 0.0 | 4.24 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.01 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.03 Other | | 0.614 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005864 -379.63228 -379.63228 162.66709 -429.38417 496.56238 420.82307 -379.63228 0 1005900 -379.63277 -379.63277 -7.4501811 7.5919936 16.993716 -46.936253 -379.63277 0 1006000 -379.63284 -379.63284 -17.836695 -20.044579 -19.861764 -13.603742 -379.63284 0 1006100 -379.63286 -379.63286 -0.46897778 1.9513647 -3.6866606 0.3283625 -379.63286 0 1006200 -379.63286 -379.63286 -0.77473021 3.1068571 -1.6630538 -3.767994 -379.63286 0 1006300 -379.63286 -379.63286 0.28104159 0.35368935 0.15477702 0.33465841 -379.63286 0 1006400 -379.63286 -379.63286 0.0048244588 0.0033632821 0.0023046187 0.0088054756 -379.63286 0 1006500 -379.63286 -379.63286 0.0028323435 0.0024738042 0.0023548164 0.0036684098 -379.63286 0 1006600 -379.63286 -379.63286 2.0546988e-06 2.9513466e-06 1.0090302e-06 2.2037196e-06 -379.63286 0 1006700 -379.63286 -379.63286 -3.0891663e-08 -1.225216e-07 -5.081614e-08 8.0662745e-08 -379.63286 0 1006716 -379.63286 -379.63286 5.458416e-09 -2.3927799e-10 5.3552176e-09 1.1259309e-08 -379.63286 0 Loop time of 8.19284 on 1 procs for 852 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 = -379.632284215 -379.632862562 -379.632862562 Force two-norm initial, final = 0.692964 1.52062e-11 Force max component initial, final = 0.437986 9.93083e-12 Final line search alpha, max atom move = 1 9.93083e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1978 | 6.1978 | 6.1978 | 0.0 | 75.65 Neigh | 0.79094 | 0.79094 | 0.79094 | 0.0 | 9.65 Comm | 0.42828 | 0.42828 | 0.42828 | 0.0 | 5.23 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 0.03 Other | | 0.7733 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006716 -379.58612 -379.58612 33.666059 -612.88901 474.98288 238.9043 -379.58612 0 1006800 -379.58676 -379.58676 3.4868438 -3.0662822 12.054654 1.4721595 -379.58676 0 1006900 -379.58677 -379.58677 0.640086 -7.5990001 -2.6994917 12.21875 -379.58677 0 1007000 -379.58677 -379.58677 -0.23274616 -0.20575675 -0.41015508 -0.082326655 -379.58677 0 1007100 -379.58677 -379.58677 -0.028180038 -0.042767355 -0.066203898 0.02443114 -379.58677 0 1007200 -379.58677 -379.58677 -0.00011798192 0.00027600471 -2.5175429e-05 -0.00060477504 -379.58677 0 1007300 -379.58677 -379.58677 -6.6318501e-07 -1.4078293e-06 -6.706405e-07 8.8914777e-08 -379.58677 0 1007400 -379.58677 -379.58677 -1.4348526e-08 -2.169939e-08 -1.2326925e-08 -9.0192622e-09 -379.58677 0 1007474 -379.58677 -379.58677 1.0304026e-08 9.2536461e-09 9.046252e-09 1.261218e-08 -379.58677 0 Loop time of 6.91385 on 1 procs for 758 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 = -379.586117163 -379.586770595 -379.586770595 Force two-norm initial, final = 0.726303 1.61902e-11 Force max component initial, final = 0.540665 1.11253e-11 Final line search alpha, max atom move = 1 1.11253e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.309 | 5.309 | 5.309 | 0.0 | 76.79 Neigh | 0.40463 | 0.40463 | 0.40463 | 0.0 | 5.85 Comm | 0.3989 | 0.3989 | 0.3989 | 0.0 | 5.77 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.26 Other | | 0.7831 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 86 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 : 1007474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007474 -379.52446 -379.52446 40.79909 -680.04592 441.43161 361.01158 -379.52446 0 1007500 -379.52559 -379.52559 68.891157 117.9786 88.506915 0.18796029 -379.52559 0 1007600 -379.52581 -379.52581 2.6891412 -3.5639459 0.67093633 10.960433 -379.52581 0 1007700 -379.52583 -379.52583 1.3631913 2.1193738 0.53102665 1.4391736 -379.52583 0 1007800 -379.52583 -379.52583 -0.29403122 -0.44453744 -0.4758192 0.038262972 -379.52583 0 1007900 -379.52583 -379.52583 -0.72868329 -0.96880328 -1.2298567 0.012610141 -379.52583 0 1008000 -379.52583 -379.52583 0.042495451 0.10662731 -0.020925136 0.041784183 -379.52583 0 1008100 -379.52583 -379.52583 0.00051361765 0.00043358349 0.00040882118 0.00069844828 -379.52583 0 1008200 -379.52583 -379.52583 -4.2120449e-05 -1.7968254e-05 -6.593205e-05 -4.2461043e-05 -379.52583 0 1008274 -379.52583 -379.52583 -3.6891588e-09 -3.901662e-09 -9.8742899e-10 -6.1783854e-09 -379.52583 0 Loop time of 7.24847 on 1 procs for 800 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 = -379.524461047 -379.525828438 -379.525828438 Force two-norm initial, final = 0.798707 1.18264e-11 Force max component initial, final = 0.599925 5.4498e-12 Final line search alpha, max atom move = 1 5.4498e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0862 | 6.0862 | 6.0862 | 0.0 | 83.97 Neigh | 0.51954 | 0.51954 | 0.51954 | 0.0 | 7.17 Comm | 0.2164 | 0.2164 | 0.2164 | 0.0 | 2.99 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.02 Other | | 0.4242 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 1008274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008274 -379.45789 -379.45789 124.62296 -638.12209 419.25684 592.73414 -379.45789 0 1008300 -379.45901 -379.45901 -9.1968557 -7.5297947 5.2687753 -25.329548 -379.45901 0 1008400 -379.45921 -379.45921 19.270051 20.14913 15.939382 21.72164 -379.45921 0 1008500 -379.45923 -379.45923 0.060388873 -0.2313131 1.5445055 -1.1320257 -379.45923 0 1008600 -379.45923 -379.45923 -0.063782751 -0.091192423 -0.13781325 0.037657421 -379.45923 0 1008700 -379.45923 -379.45923 -0.0097652113 -0.010869893 -0.0086650035 -0.0097607373 -379.45923 0 1008800 -379.45923 -379.45923 6.53752e-07 -1.691312e-06 -3.7454463e-06 7.3980143e-06 -379.45923 0 1008810 -379.45923 -379.45923 -7.1658418e-05 -2.887843e-05 -5.5068067e-05 -0.00013102876 -379.45923 0 Loop time of 5.01879 on 1 procs for 536 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 = -379.457886119 -379.459228496 -379.459228496 Force two-norm initial, final = 0.870621 1.39769e-07 Force max component initial, final = 0.56302 1.15595e-07 Final line search alpha, max atom move = 1 1.15595e-07 Iterations, force evaluations = 536 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2178 | 4.2178 | 4.2178 | 0.0 | 84.04 Neigh | 0.37651 | 0.37651 | 0.37651 | 0.0 | 7.50 Comm | 0.13582 | 0.13582 | 0.13582 | 0.0 | 2.71 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.02 Other | | 0.2873 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1008810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008810 -379.39378 -379.39378 73.990756 -618.79223 283.81648 556.94801 -379.39378 0 1008900 -379.39491 -379.39491 9.5811288 32.909696 5.0220953 -9.1884049 -379.39491 0 1009000 -379.39493 -379.39493 -0.043603539 0.52098367 0.34243682 -0.99423111 -379.39493 0 1009100 -379.39493 -379.39493 -0.001461777 0.63269419 -1.0797557 0.44267619 -379.39493 0 1009200 -379.39493 -379.39493 0.022935329 -0.34707739 0.26952885 0.14635453 -379.39493 0 1009280 -379.39493 -379.39493 0.043920165 0.047063761 0.0063600355 0.078336698 -379.39493 0 Loop time of 4.31873 on 1 procs for 470 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 = -379.393775247 -379.394926619 -379.394926619 Force two-norm initial, final = 0.793163 8.1135e-05 Force max component initial, final = 0.54602 6.91144e-05 Final line search alpha, max atom move = 1 6.91144e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6251 | 3.6251 | 3.6251 | 0.0 | 83.94 Neigh | 0.30487 | 0.30487 | 0.30487 | 0.0 | 7.06 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 3.06 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.02 Other | | 0.2555 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1009280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009280 -379.33863 -379.33863 152.81436 -320.36195 267.67306 511.13198 -379.33863 0 1009300 -379.33938 -379.33938 -24.764359 -23.208619 -29.180515 -21.903942 -379.33938 0 1009400 -379.33953 -379.33953 1.5015232 1.8907056 6.0199666 -3.4061026 -379.33953 0 1009500 -379.33953 -379.33953 -0.075457795 -0.020587237 0.78756199 -0.99334813 -379.33953 0 1009600 -379.33953 -379.33953 -0.28785706 -0.56063046 0.33964893 -0.64258967 -379.33953 0 1009700 -379.33954 -379.33954 -0.022636824 -0.073308369 -0.072663468 0.078061366 -379.33954 0 1009800 -379.33954 -379.33954 -0.00055192645 -0.0016287587 -0.0018775607 0.00185054 -379.33954 0 1009900 -379.33954 -379.33954 -1.2628585e-05 -7.3038208e-06 3.7396606e-07 -3.0955899e-05 -379.33954 0 1009976 -379.33954 -379.33954 -1.6269928e-07 -7.6038378e-07 5.5848546e-07 -2.8619951e-07 -379.33954 0 Loop time of 6.16929 on 1 procs for 696 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 = -379.338629115 -379.339535071 -379.339535071 Force two-norm initial, final = 0.601002 8.75559e-10 Force max component initial, final = 0.451049 6.71189e-10 Final line search alpha, max atom move = 1 6.71189e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3125 | 5.3125 | 5.3125 | 0.0 | 86.11 Neigh | 0.25384 | 0.25384 | 0.25384 | 0.0 | 4.11 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 2.54 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.03 Other | | 0.4438 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 1009976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009976 -379.2973 -379.2973 31.807796 -359.9401 136.01234 319.35115 -379.2973 0 1010000 -379.29768 -379.29768 46.62118 234.41153 -6.4804388 -88.067552 -379.29768 0 1010100 -379.29774 -379.29774 -4.2929718 -3.0577936 -4.20963 -5.6114916 -379.29774 0 1010200 -379.29774 -379.29774 -1.6185941 -2.2790949 -1.5165817 -1.0601059 -379.29774 0 1010300 -379.29774 -379.29774 -0.48047237 0.017271522 -0.12708986 -1.3315988 -379.29774 0 1010400 -379.29774 -379.29774 -0.30111134 -0.041339591 -0.30677037 -0.55522405 -379.29774 0 1010498 -379.29774 -379.29774 -0.0031246756 0.0092152498 -0.011437836 -0.0071514401 -379.29774 0 Loop time of 4.67669 on 1 procs for 522 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 = -379.297302141 -379.297742126 -379.297742126 Force two-norm initial, final = 0.45374 1.44555e-05 Force max component initial, final = 0.317669 1.00941e-05 Final line search alpha, max atom move = 1 1.00941e-05 Iterations, force evaluations = 522 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1181 | 4.1181 | 4.1181 | 0.0 | 88.06 Neigh | 0.26397 | 0.26397 | 0.26397 | 0.0 | 5.64 Comm | 0.065197 | 0.065197 | 0.065197 | 0.0 | 1.39 Output | 0.016456 | 0.016456 | 0.016456 | 0.0 | 0.35 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.2119 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1010498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010498 -379.27184 -379.27184 -69.205246 -230.72701 43.519916 -20.408644 -379.27184 0 1010500 -379.27185 -379.27185 -24.19001 5.7060397 -40.689019 -37.587051 -379.27185 0 1010600 -379.27195 -379.27195 -0.1808696 2.5468016 3.1280277 -6.217438 -379.27195 0 1010700 -379.27196 -379.27196 0.050801396 -0.17311204 0.79466066 -0.46914444 -379.27196 0 1010800 -379.27196 -379.27196 0.1712434 0.16506335 0.25691015 0.091756701 -379.27196 0 1010900 -379.27196 -379.27196 -0.016854125 -0.015223083 -0.019744208 -0.015595085 -379.27196 0 1011000 -379.27196 -379.27196 -4.8955135e-05 -0.0001099588 -7.5424192e-05 3.851759e-05 -379.27196 0 1011100 -379.27196 -379.27196 3.913805e-08 4.4111682e-08 1.3231506e-08 6.0070964e-08 -379.27196 0 1011114 -379.27196 -379.27196 6.5479695e-09 1.162891e-08 -1.4852186e-09 9.500217e-09 -379.27196 0 Loop time of 5.34775 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 = -379.271835166 -379.271956997 -379.271956997 Force two-norm initial, final = 0.216063 1.8684e-11 Force max component initial, final = 0.203637 1.0264e-11 Final line search alpha, max atom move = 1 1.0264e-11 Iterations, force evaluations = 616 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6928 | 4.6928 | 4.6928 | 0.0 | 87.75 Neigh | 0.17403 | 0.17403 | 0.17403 | 0.0 | 3.25 Comm | 0.085196 | 0.085196 | 0.085196 | 0.0 | 1.59 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.02 Other | | 0.3942 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011114 -379.26515 -379.26515 -34.592719 -131.66934 27.901834 -0.010650989 -379.26515 0 1011200 -379.26518 -379.26518 0.046473881 0.68670739 -3.0736104 2.5263246 -379.26518 0 1011300 -379.26518 -379.26518 -0.016550596 -0.032870216 0.076744862 -0.093526433 -379.26518 0 1011400 -379.26518 -379.26518 -0.02559084 -0.050180355 -0.014726291 -0.011865874 -379.26518 0 1011500 -379.26518 -379.26518 -0.00055542986 -0.00037053425 -0.0003934905 -0.00090226482 -379.26518 0 1011600 -379.26518 -379.26518 -2.2411631e-08 -3.0226756e-08 -9.8466725e-09 -2.7161464e-08 -379.26518 0 1011682 -379.26518 -379.26518 4.1330783e-09 7.5088153e-09 9.0047679e-10 3.9899428e-09 -379.26518 0 Loop time of 4.89644 on 1 procs for 568 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 = -379.265148271 -379.265180528 -379.265180528 Force two-norm initial, final = 0.121072 7.76581e-12 Force max component initial, final = 0.116204 6.62708e-12 Final line search alpha, max atom move = 1 6.62708e-12 Iterations, force evaluations = 568 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2323 | 4.2323 | 4.2323 | 0.0 | 86.44 Neigh | 0.046278 | 0.046278 | 0.046278 | 0.0 | 0.95 Comm | 0.25065 | 0.25065 | 0.25065 | 0.0 | 5.12 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.02 Other | | 0.3658 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1011682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011682 -379.27739 -379.27739 -141.73344 1.6121965 -63.819517 -362.99301 -379.27739 0 1011700 -379.27753 -379.27753 27.513826 6.1209696 42.031906 34.388602 -379.27753 0 1011800 -379.2776 -379.2776 -0.91318168 -1.8634473 1.114321 -1.9904188 -379.2776 0 1011900 -379.27761 -379.27761 -1.8818844 -2.2698611 -4.0209697 0.64517748 -379.27761 0 1012000 -379.27761 -379.27761 -0.6893876 -0.76923562 -0.12486174 -1.1740655 -379.27761 0 1012079 -379.27761 -379.27761 -0.0019488388 -0.020313319 0.010411462 0.004055341 -379.27761 0 Loop time of 3.7472 on 1 procs for 397 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 = -379.277390325 -379.27760875 -379.27760875 Force two-norm initial, final = 0.328347 2.51996e-05 Force max component initial, final = 0.320349 1.79248e-05 Final line search alpha, max atom move = 1 1.79248e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7968 | 2.7968 | 2.7968 | 0.0 | 74.64 Neigh | 0.3566 | 0.3566 | 0.3566 | 0.0 | 9.52 Comm | 0.09204 | 0.09204 | 0.09204 | 0.0 | 2.46 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.47 Other | | 0.4838 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1012079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012079 -379.3076 -379.3076 -55.983714 239.70216 -130.94472 -276.70858 -379.3076 0 1012100 -379.30782 -379.30782 -22.086555 -26.855443 -46.305734 6.901512 -379.30782 0 1012200 -379.30787 -379.30787 -0.90412942 -0.88151262 -0.021710008 -1.8091656 -379.30787 0 1012300 -379.30787 -379.30787 -0.45393916 -0.3699675 -0.67842771 -0.31342228 -379.30787 0 1012400 -379.30787 -379.30787 -0.27299285 -0.39955787 -0.40799496 -0.011425732 -379.30787 0 1012500 -379.30787 -379.30787 -0.058191304 -0.046981061 -0.056022007 -0.071570845 -379.30787 0 1012600 -379.30787 -379.30787 -0.00081105408 0.00060634235 -0.00092905803 -0.0021104466 -379.30787 0 1012700 -379.30787 -379.30787 -1.7054537e-06 5.6871907e-06 -7.1516142e-06 -3.6519375e-06 -379.30787 0 1012800 -379.30787 -379.30787 1.3600375e-07 1.1821199e-07 1.3488177e-07 1.549175e-07 -379.30787 0 1012882 -379.30787 -379.30787 1.0817541e-08 -1.153795e-07 8.2168477e-08 6.5663649e-08 -379.30787 0 Loop time of 7.0185 on 1 procs for 803 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 = -379.307602481 -379.307866234 -379.307866234 Force two-norm initial, final = 0.351891 1.3857e-10 Force max component initial, final = 0.244174 1.01798e-10 Final line search alpha, max atom move = 1 1.01798e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6365 | 5.6365 | 5.6365 | 0.0 | 80.31 Neigh | 0.14263 | 0.14263 | 0.14263 | 0.0 | 2.03 Comm | 0.3246 | 0.3246 | 0.3246 | 0.0 | 4.62 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.03 Other | | 0.9126 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1012882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012882 -379.35261 -379.35261 -105.93243 308.74922 -206.73759 -419.80893 -379.35261 0 1012900 -379.35313 -379.35313 5.1889077 -78.589934 -40.26674 134.4234 -379.35313 0 1013000 -379.35322 -379.35322 0.65976594 -0.0236105 0.77058864 1.2323197 -379.35322 0 1013100 -379.35323 -379.35323 -0.2238206 -0.35431081 -0.31342284 -0.0037281604 -379.35323 0 1013199 -379.35323 -379.35323 -0.025005321 0.020763984 -0.079029919 -0.016750028 -379.35323 0 Loop time of 3.0568 on 1 procs for 317 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 = -379.352614067 -379.353228735 -379.353228735 Force two-norm initial, final = 0.509077 8.08502e-05 Force max component initial, final = 0.370432 6.97348e-05 Final line search alpha, max atom move = 1 6.97348e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3569 | 2.3569 | 2.3569 | 0.0 | 77.10 Neigh | 0.2892 | 0.2892 | 0.2892 | 0.0 | 9.46 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 5.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.017825 | 0.017825 | 0.017825 | 0.0 | 0.58 Other | | 0.2361 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1013199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013199 -379.41026 -379.41026 -104.77201 453.35754 -250.89541 -516.77815 -379.41026 0 1013200 -379.41038 -379.41038 124.15505 83.511495 48.317833 240.63582 -379.41038 0 1013300 -379.41121 -379.41121 -7.5496047 -0.94235151 -3.6532641 -18.053198 -379.41121 0 1013400 -379.41122 -379.41122 -0.66478048 -0.18197404 -0.86960742 -0.94275999 -379.41122 0 1013500 -379.41122 -379.41122 0.17682731 0.11523933 0.22990699 0.18533563 -379.41122 0 1013600 -379.41122 -379.41122 -0.010560637 0.025102178 -0.045054965 -0.011729122 -379.41122 0 1013700 -379.41122 -379.41122 -0.0060192926 0.005920139 -0.013743786 -0.01023423 -379.41122 0 1013751 -379.41122 -379.41122 0.036397323 0.02696405 0.035766384 0.046461536 -379.41122 0 Loop time of 5.16503 on 1 procs for 552 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 = -379.410264041 -379.411224986 -379.411224986 Force two-norm initial, final = 0.662633 5.98754e-05 Force max component initial, final = 0.455955 4.09971e-05 Final line search alpha, max atom move = 1 4.09971e-05 Iterations, force evaluations = 552 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0938 | 4.0938 | 4.0938 | 0.0 | 79.26 Neigh | 0.43301 | 0.43301 | 0.43301 | 0.0 | 8.38 Comm | 0.17204 | 0.17204 | 0.17204 | 0.0 | 3.33 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.03 Other | | 0.4646 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1013751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013751 -379.47602 -379.47602 -142.83937 533.55148 -335.30209 -626.7675 -379.47602 0 1013800 -379.47728 -379.47728 13.42042 19.682606 17.771817 2.8068375 -379.47728 0 1013900 -379.47736 -379.47736 -4.1044344 -3.9656648 -3.5100641 -4.8375744 -379.47736 0 1014000 -379.47737 -379.47737 0.17528093 0.10882599 0.046360184 0.37065663 -379.47737 0 1014100 -379.47737 -379.47737 6.7455935e-05 -0.0012305617 0.017516344 -0.016083414 -379.47737 0 1014145 -379.47737 -379.47737 -0.004996565 -0.077108418 0.091581747 -0.029463023 -379.47737 0 Loop time of 4.08138 on 1 procs for 394 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 = -379.476016453 -379.477366704 -379.477366704 Force two-norm initial, final = 0.802346 0.000109502 Force max component initial, final = 0.55295 8.07998e-05 Final line search alpha, max atom move = 1 8.07998e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0099 | 3.0099 | 3.0099 | 0.0 | 73.75 Neigh | 0.5617 | 0.5617 | 0.5617 | 0.0 | 13.76 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 4.00 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.02124 | 0.02124 | 0.02124 | 0.0 | 0.52 Other | | 0.3252 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 142 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 : 1014145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014145 -379.54321 -379.54321 -167.92539 555.95255 -419.91815 -639.81057 -379.54321 0 1014200 -379.54458 -379.54458 13.940736 6.6221984 23.03598 12.16403 -379.54458 0 1014300 -379.54465 -379.54465 7.7404238 10.813001 11.218409 1.1898618 -379.54465 0 1014400 -379.54465 -379.54465 1.9578011 0.99203646 3.6491472 1.2322195 -379.54465 0 1014500 -379.54465 -379.54465 1.4220395 3.3126907 1.3755266 -0.42209873 -379.54465 0 1014600 -379.54466 -379.54466 -0.2234094 0.82533447 -0.73965722 -0.75590546 -379.54466 0 1014700 -379.54466 -379.54466 -0.012035352 0.020307848 -0.030671973 -0.025741931 -379.54466 0 1014782 -379.54466 -379.54466 0.0056025136 -0.067803816 0.059396104 0.025215253 -379.54466 0 Loop time of 5.75759 on 1 procs for 637 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.543208251 -379.544655242 -379.544655242 Force two-norm initial, final = 0.852458 8.6741e-05 Force max component initial, final = 0.56439 5.97846e-05 Final line search alpha, max atom move = 1 5.97846e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7621 | 4.7621 | 4.7621 | 0.0 | 82.71 Neigh | 0.31446 | 0.31446 | 0.31446 | 0.0 | 5.46 Comm | 0.25271 | 0.25271 | 0.25271 | 0.0 | 4.39 Output | 0.016511 | 0.016511 | 0.016511 | 0.0 | 0.29 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.02 Other | | 0.4104 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1014782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014782 -379.60326 -379.60326 -58.298806 710.86128 -421.57892 -464.17877 -379.60326 0 1014800 -379.60418 -379.60418 11.256933 19.498094 17.415071 -3.1423673 -379.60418 0 1014900 -379.6043 -379.6043 -5.2034654 -7.7338488 -6.9758051 -0.90074222 -379.6043 0 1015000 -379.6043 -379.6043 0.40853481 -0.45909018 1.0626509 0.62204373 -379.6043 0 1015100 -379.6043 -379.6043 0.13507034 0.81180349 -0.085038896 -0.32155358 -379.6043 0 1015200 -379.6043 -379.6043 0.16059342 2.2482773 -1.8213436 0.054846564 -379.6043 0 1015300 -379.6043 -379.6043 -0.01403794 0.021382837 -0.067585908 0.004089251 -379.6043 0 1015400 -379.6043 -379.6043 -0.0027402242 -0.0014099549 -0.004426833 -0.0023838847 -379.6043 0 1015434 -379.6043 -379.6043 0.0010933569 0.0009553654 0.0018245247 0.0005001805 -379.6043 0 Loop time of 5.88301 on 1 procs for 652 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 = -379.603259758 -379.604298402 -379.604298402 Force two-norm initial, final = 0.849218 1.89518e-06 Force max component initial, final = 0.626981 1.60956e-06 Final line search alpha, max atom move = 1 1.60956e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6868 | 4.6868 | 4.6868 | 0.0 | 79.67 Neigh | 0.37478 | 0.37478 | 0.37478 | 0.0 | 6.37 Comm | 0.24088 | 0.24088 | 0.24088 | 0.0 | 4.09 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.30 Other | | 0.5626 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1015434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015434 -379.64702 -379.64702 -171.22502 452.93012 -516.67628 -449.92892 -379.64702 0 1015500 -379.64776 -379.64776 0.46131544 19.515645 -7.6441771 -10.487521 -379.64776 0 1015600 -379.64779 -379.64779 5.2453132 9.3777529 1.0114604 5.3467261 -379.64779 0 1015700 -379.64779 -379.64779 -0.090144029 0.039723706 -0.20824355 -0.10191224 -379.64779 0 1015800 -379.64779 -379.64779 0.00092433598 -0.0040144203 -0.008115584 0.014903012 -379.64779 0 1015820 -379.64779 -379.64779 -0.0020731601 0.0019417325 -0.0018827178 -0.006278495 -379.64779 0 Loop time of 3.80748 on 1 procs for 386 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 = -379.647020928 -379.647794664 -379.647794664 Force two-norm initial, final = 0.734356 1.37656e-05 Force max component initial, final = 0.455687 5.53751e-06 Final line search alpha, max atom move = 1 5.53751e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8017 | 2.8017 | 2.8017 | 0.0 | 73.58 Neigh | 0.4303 | 0.4303 | 0.4303 | 0.0 | 11.30 Comm | 0.16294 | 0.16294 | 0.16294 | 0.0 | 4.28 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.4115 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1015820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015820 -379.66724 -379.66724 36.028257 656.814 -441.66746 -107.06177 -379.66724 0 1015900 -379.66747 -379.66747 0.62701421 -1.3829789 1.1226238 2.1413977 -379.66747 0 1016000 -379.66747 -379.66747 -1.4077693 -1.6300668 -1.0785307 -1.5147103 -379.66747 0 1016100 -379.66747 -379.66747 -0.0013036326 0.22097553 0.29519764 -0.52008407 -379.66747 0 1016200 -379.66747 -379.66747 0.056679647 -0.0193866 0.12303259 0.066392954 -379.66747 0 1016300 -379.66747 -379.66747 -0.032549278 -0.032016584 -0.028792484 -0.036838767 -379.66747 0 1016345 -379.66747 -379.66747 -0.00061179132 -0.0048438971 -0.00047185654 0.0034803796 -379.66747 0 Loop time of 4.5986 on 1 procs for 525 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 = -379.667241036 -379.667472701 -379.667472701 Force two-norm initial, final = 0.705939 5.79254e-06 Force max component initial, final = 0.579206 4.27014e-06 Final line search alpha, max atom move = 1 4.27014e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9252 | 3.9252 | 3.9252 | 0.0 | 85.36 Neigh | 0.14289 | 0.14289 | 0.14289 | 0.0 | 3.11 Comm | 0.13236 | 0.13236 | 0.13236 | 0.0 | 2.88 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.03 Other | | 0.3967 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016345 -379.65494 -379.65494 -1.577962 415.93692 -482.79812 62.127308 -379.65494 0 1016400 -379.6551 -379.6551 53.624094 54.49572 54.943644 51.432917 -379.6551 0 1016500 -379.65511 -379.65511 -4.5256509 -10.256456 -0.3484145 -2.9720818 -379.65511 0 1016600 -379.65511 -379.65511 0.014586871 -0.033750994 -0.019317283 0.09682889 -379.65511 0 1016700 -379.65511 -379.65511 0.0025702043 0.0024351971 0.0027248033 0.0025506125 -379.65511 0 1016800 -379.65511 -379.65511 7.8839501e-07 1.5077966e-05 -1.3760423e-05 1.0476413e-06 -379.65511 0 1016884 -379.65511 -379.65511 -3.8432823e-09 4.2996172e-08 -9.7880608e-08 4.3354589e-08 -379.65511 0 Loop time of 5.02218 on 1 procs for 539 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 = -379.654935569 -379.655110594 -379.655110594 Force two-norm initial, final = 0.56623 1.13809e-10 Force max component initial, final = 0.425762 8.63402e-11 Final line search alpha, max atom move = 1 8.63402e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2961 | 4.2961 | 4.2961 | 0.0 | 85.54 Neigh | 0.40699 | 0.40699 | 0.40699 | 0.0 | 8.10 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 2.34 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.02 Other | | 0.2003 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 90 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 : 1016884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016884 -379.60525 -379.60525 89.7535 246.39374 -455.57135 478.43811 -379.60525 0 1016900 -379.60592 -379.60592 20.256974 2.3005554 29.854801 28.615565 -379.60592 0 1017000 -379.60607 -379.60607 -7.0586232 -21.957854 12.592821 -11.810837 -379.60607 0 1017100 -379.60608 -379.60608 -0.77149306 -1.1817573 -2.0491484 0.91642653 -379.60608 0 1017200 -379.60608 -379.60608 -1.19867 -1.6692783 -1.6765771 -0.25015453 -379.60608 0 1017300 -379.60608 -379.60608 -0.13425771 -0.34452556 -0.70674754 0.64849997 -379.60608 0 1017400 -379.60608 -379.60608 -0.22623203 -0.28967634 -0.37344584 -0.015573923 -379.60608 0 1017454 -379.60608 -379.60608 -0.001458559 -0.010694154 0.0084056583 -0.0020871811 -379.60608 0 Loop time of 5.3111 on 1 procs for 570 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 = -379.605250722 -379.606083658 -379.606083658 Force two-norm initial, final = 0.635829 1.90416e-05 Force max component initial, final = 0.421917 9.43027e-06 Final line search alpha, max atom move = 1 9.43027e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2241 | 4.2241 | 4.2241 | 0.0 | 79.53 Neigh | 0.41472 | 0.41472 | 0.41472 | 0.0 | 7.81 Comm | 0.25122 | 0.25122 | 0.25122 | 0.0 | 4.73 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.02 Other | | 0.4196 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1017454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017454 -379.51854 -379.51854 205.64626 172.1107 -381.35785 826.18593 -379.51854 0 1017500 -379.52066 -379.52066 13.66506 10.782313 -5.4536949 35.666561 -379.52066 0 1017600 -379.52077 -379.52077 12.372206 12.132771 6.2266101 18.757237 -379.52077 0 1017700 -379.52078 -379.52078 0.74974166 1.2273628 0.36477844 0.65708369 -379.52078 0 1017800 -379.52078 -379.52078 -0.19699798 -0.265449 -0.14684003 -0.17870491 -379.52078 0 1017900 -379.52078 -379.52078 0.00013036113 0.0029725663 -0.011113322 0.0085318393 -379.52078 0 1018000 -379.52078 -379.52078 6.2741515e-06 5.5497771e-06 7.8997703e-06 5.3729071e-06 -379.52078 0 1018100 -379.52078 -379.52078 -8.4732476e-10 2.737117e-08 3.3014652e-09 -3.321461e-08 -379.52078 0 1018121 -379.52078 -379.52078 2.2517615e-08 -5.777455e-09 3.0669206e-08 4.2661095e-08 -379.52078 0 Loop time of 6.17179 on 1 procs for 667 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 = -379.518539785 -379.520777235 -379.520777235 Force two-norm initial, final = 0.848907 4.69806e-11 Force max component initial, final = 0.728634 3.76188e-11 Final line search alpha, max atom move = 1 3.76188e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1052 | 5.1052 | 5.1052 | 0.0 | 82.72 Neigh | 0.46383 | 0.46383 | 0.46383 | 0.0 | 7.52 Comm | 0.21133 | 0.21133 | 0.21133 | 0.0 | 3.42 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.02 Other | | 0.3897 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1018121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018121 -379.39925 -379.39925 268.60346 -37.972772 -248.50235 1092.2855 -379.39925 0 1018200 -379.40309 -379.40309 46.781448 58.626543 50.935333 30.782468 -379.40309 0 1018300 -379.40323 -379.40323 7.4590186 9.6208381 5.1649152 7.5913025 -379.40323 0 1018400 -379.40324 -379.40324 0.68781594 1.8299374 -1.3623797 1.5958901 -379.40324 0 1018500 -379.40324 -379.40324 -0.03542626 -0.10793345 0.21202574 -0.21037108 -379.40324 0 1018600 -379.40324 -379.40324 -0.0041437175 0.031527989 -0.0011483874 -0.042810755 -379.40324 0 1018700 -379.40324 -379.40324 -0.00048100149 -0.00013689547 -0.00027532778 -0.0010307812 -379.40324 0 1018800 -379.40324 -379.40324 -1.20915e-05 -9.424262e-06 -3.2554661e-05 5.704422e-06 -379.40324 0 1018900 -379.40324 -379.40324 6.6450048e-07 9.8403627e-07 4.6034642e-07 5.4911873e-07 -379.40324 0 1019000 -379.40324 -379.40324 3.9903633e-09 -1.0785944e-09 5.2161418e-09 7.8335425e-09 -379.40324 0 1019015 -379.40324 -379.40324 -7.4646215e-09 -1.8637907e-08 -6.4726638e-09 2.716706e-09 -379.40324 0 Loop time of 8.15853 on 1 procs for 894 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 = -379.399252873 -379.403236139 -379.403236139 Force two-norm initial, final = 1.03888 1.86731e-11 Force max component initial, final = 0.963466 1.64447e-11 Final line search alpha, max atom move = 1 1.64447e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7817 | 5.7817 | 5.7817 | 0.0 | 70.87 Neigh | 0.57538 | 0.57538 | 0.57538 | 0.0 | 7.05 Comm | 0.58337 | 0.58337 | 0.58337 | 0.0 | 7.15 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 0.02 Other | | 1.216 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 126 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 : 1019015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019015 -379.2546 -379.2546 273.63294 -229.92687 -279.56527 1330.3909 -379.2546 0 1019100 -379.26014 -379.26014 -4.7590348 23.152783 10.856116 -48.286003 -379.26014 0 1019200 -379.26029 -379.26029 -2.9878762 -6.0770088 2.0716189 -4.9582388 -379.26029 0 1019300 -379.26029 -379.26029 -0.42749062 -1.6545989 -0.71461456 1.0867417 -379.26029 0 1019400 -379.26029 -379.26029 -0.14424179 -0.036287753 -0.2752955 -0.12114211 -379.26029 0 1019500 -379.26029 -379.26029 -0.059876811 0.0090075304 -0.08736077 -0.10127719 -379.26029 0 1019596 -379.26029 -379.26029 -0.0029822006 -0.015571169 0.00018068266 0.0064438841 -379.26029 0 Loop time of 5.52304 on 1 procs for 581 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 = -379.254601278 -379.260287508 -379.260287508 Force two-norm initial, final = 1.27554 1.51488e-05 Force max component initial, final = 1.17374 1.37431e-05 Final line search alpha, max atom move = 1 1.37431e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.258 | 4.258 | 4.258 | 0.0 | 77.10 Neigh | 0.47319 | 0.47319 | 0.47319 | 0.0 | 8.57 Comm | 0.20413 | 0.20413 | 0.20413 | 0.0 | 3.70 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.017642 | 0.017642 | 0.017642 | 0.0 | 0.32 Other | | 0.5698 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1019596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019596 -379.09455 -379.09455 379.7347 -333.21872 -218.36587 1690.7887 -379.09455 0 1019600 -379.09926 -379.09926 -217.76083 470.6141 -779.19778 -344.69882 -379.09926 0 1019700 -379.10225 -379.10225 -19.983029 15.147618 -71.488365 -3.6083413 -379.10225 0 1019800 -379.10227 -379.10227 8.4003656 7.1341785 12.095238 5.9716801 -379.10227 0 1019900 -379.10227 -379.10227 0.6946305 0.72696006 0.81538848 0.54154297 -379.10227 0 1020000 -379.10227 -379.10227 -0.47786532 -0.82461819 -0.36285886 -0.24611893 -379.10227 0 1020100 -379.10227 -379.10227 1.2701297 1.403757 1.0341318 1.3725003 -379.10227 0 1020200 -379.10227 -379.10227 -0.031770916 0.32973518 -0.36619141 -0.058856522 -379.10227 0 1020300 -379.10227 -379.10227 0.0422095 0.94985332 -0.57053051 -0.25269431 -379.10227 0 1020400 -379.10227 -379.10227 0.00062787334 -0.0035190381 0.0057933822 -0.00039072416 -379.10227 0 1020462 -379.10227 -379.10227 0.00027370033 -0.00066914173 0.0014051077 8.5135012e-05 -379.10227 0 Loop time of 7.87749 on 1 procs for 866 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 = -379.094551254 -379.102274439 -379.102274439 Force two-norm initial, final = 1.59345 2.42198e-06 Force max component initial, final = 1.49204 1.24035e-06 Final line search alpha, max atom move = 1 1.24035e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4878 | 6.4878 | 6.4878 | 0.0 | 82.36 Neigh | 0.51023 | 0.51023 | 0.51023 | 0.0 | 6.48 Comm | 0.35146 | 0.35146 | 0.35146 | 0.0 | 4.46 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.03 Other | | 0.5257 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1020462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020462 -378.93133 -378.93133 439.64106 -338.46074 -163.74917 1821.1331 -378.93133 0 1020500 -378.93905 -378.93905 -172.17974 -324.61013 -222.49053 30.561426 -378.93905 0 1020600 -378.93978 -378.93978 64.009895 57.471713 57.947465 76.610507 -378.93978 0 1020700 -378.93983 -378.93983 -0.030645682 1.8801865 1.1545999 -3.1267234 -378.93983 0 1020800 -378.93983 -378.93983 -0.37564633 -1.2660587 -0.3469417 0.48606136 -378.93983 0 1020900 -378.93983 -378.93983 -0.00086117891 -0.015859473 -0.0080640193 0.021339955 -378.93983 0 1021000 -378.93983 -378.93983 -0.0074558417 -0.0081398998 -0.05016625 0.035938625 -378.93983 0 1021100 -378.93983 -378.93983 -0.0027530792 -0.0052563571 -0.00045458209 -0.0025482986 -378.93983 0 1021197 -378.93983 -378.93983 -4.6361892e-06 -0.00014757301 6.0484163e-05 7.3180283e-05 -378.93983 0 Loop time of 7.06829 on 1 procs for 735 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 = -378.931329326 -378.939828736 -378.939828736 Force two-norm initial, final = 1.70364 1.55471e-07 Force max component initial, final = 1.60757 1.30343e-07 Final line search alpha, max atom move = 1 1.30343e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6178 | 5.6178 | 5.6178 | 0.0 | 79.48 Neigh | 0.65791 | 0.65791 | 0.65791 | 0.0 | 9.31 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 2.46 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.034115 | 0.034115 | 0.034115 | 0.0 | 0.48 Other | | 0.5845 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 170 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 : 1021197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021197 -378.77362 -378.77362 409.29745 -378.11791 -65.712878 1671.7231 -378.77362 0 1021200 -378.77607 -378.77607 1509.5693 3131.2858 772.28235 625.13964 -378.77607 0 1021300 -378.78124 -378.78124 12.988952 -2.0436772 -1.7263289 42.736861 -378.78124 0 1021400 -378.78134 -378.78134 0.85079694 1.3040955 0.58669607 0.66159927 -378.78134 0 1021500 -378.78134 -378.78134 -0.06382576 -0.21821799 0.1098479 -0.083107183 -378.78134 0 1021565 -378.78134 -378.78134 -0.00051620051 -0.0035354361 -0.0043390529 0.0063258874 -378.78134 0 Loop time of 3.93011 on 1 procs for 368 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 = -378.773615366 -378.781344544 -378.781344544 Force two-norm initial, final = 1.57897 1.97348e-05 Force max component initial, final = 1.47623 5.58529e-06 Final line search alpha, max atom move = 1 5.58529e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.789 | 2.789 | 2.789 | 0.0 | 70.96 Neigh | 0.83754 | 0.83754 | 0.83754 | 0.0 | 21.31 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 4.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1397 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021565 -378.82359 -378.82359 -35.228156 32.551233 194.28408 -332.51978 -378.82359 0 1021600 -378.82395 -378.82395 2.2751667 -15.216928 -17.967782 40.010211 -378.82395 0 1021700 -378.82399 -378.82399 1.0582623 5.5746182 -12.927866 10.528035 -378.82399 0 1021800 -378.82399 -378.82399 -0.83074934 0.74363361 -2.995651 -0.24023059 -378.82399 0 1021900 -378.82399 -378.82399 0.40133773 1.0409123 0.10006192 0.063039032 -378.82399 0 1022000 -378.82399 -378.82399 9.6726639e-05 0.00053439636 -0.0012272909 0.00098307448 -378.82399 0 1022016 -378.82399 -378.82399 0.0043205897 0.0045270757 0.0049831839 0.0034515095 -378.82399 0 Loop time of 4.2202 on 1 procs for 451 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 = -378.82358632 -378.823992126 -378.823992126 Force two-norm initial, final = 0.35699 6.95007e-06 Force max component initial, final = 0.293739 4.40152e-06 Final line search alpha, max atom move = 1 4.40152e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4715 | 3.4715 | 3.4715 | 0.0 | 82.26 Neigh | 0.32933 | 0.32933 | 0.32933 | 0.0 | 7.80 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 3.35 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 0.04 Other | | 0.2758 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 1022016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022016 -378.67298 -378.67298 287.37387 -504.19055 -65.239175 1431.5514 -378.67298 0 1022100 -378.67887 -378.67887 38.801841 47.890298 54.103793 14.411431 -378.67887 0 1022200 -378.67896 -378.67896 3.1894076 0.84153416 5.8770071 2.8496816 -378.67896 0 1022300 -378.67896 -378.67896 -0.24372812 0.62994794 0.22115406 -1.5822864 -378.67896 0 1022400 -378.67896 -378.67896 0.1122472 0.55419386 0.0084981616 -0.22595042 -378.67896 0 1022500 -378.67896 -378.67896 0.016067547 -0.00043560252 0.026525574 0.022112669 -378.67896 0 1022546 -378.67896 -378.67896 0.00035721045 0.0015422892 -0.0013462092 0.00087555132 -378.67896 0 Loop time of 5.11778 on 1 procs for 530 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 = -378.672975436 -378.678962856 -378.678962856 Force two-norm initial, final = 1.40038 2.96714e-06 Force max component initial, final = 1.26454 1.36304e-06 Final line search alpha, max atom move = 1 1.36304e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1421 | 4.1421 | 4.1421 | 0.0 | 80.94 Neigh | 0.55347 | 0.55347 | 0.55347 | 0.0 | 10.81 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 2.03 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.02 Other | | 0.3168 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 132 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 : 1022546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022546 -378.54244 -378.54244 309.80455 -368.54435 -32.968299 1330.9263 -378.54244 0 1022600 -378.54723 -378.54723 72.768678 63.597713 77.734954 76.973367 -378.54723 0 1022700 -378.54747 -378.54747 17.319177 16.73093 17.702773 17.523828 -378.54747 0 1022800 -378.54748 -378.54748 -0.95718222 -0.050424047 -1.7672515 -1.0538711 -378.54748 0 1022900 -378.54748 -378.54748 -0.028482677 0.030170492 -0.072738493 -0.042880032 -378.54748 0 1023000 -378.54748 -378.54748 -0.00010243932 -0.00063859586 0.0026271214 -0.0022958434 -378.54748 0 1023100 -378.54748 -378.54748 -0.00031859436 -0.00065990825 7.2242566e-05 -0.0003681174 -378.54748 0 1023200 -378.54748 -378.54748 -1.094253e-06 -6.1005981e-07 -1.0997965e-06 -1.5729028e-06 -378.54748 0 1023300 -378.54748 -378.54748 -4.2165369e-09 -1.5804641e-08 -2.544861e-08 2.860364e-08 -378.54748 0 1023366 -378.54748 -378.54748 -5.2046422e-08 -2.7464267e-08 -6.882614e-08 -5.984886e-08 -378.54748 0 Loop time of 7.60098 on 1 procs for 820 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 = -378.542443801 -378.547482539 -378.547482539 Force two-norm initial, final = 1.27481 8.45752e-11 Force max component initial, final = 1.17597 6.08268e-11 Final line search alpha, max atom move = 1 6.08268e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.964 | 5.964 | 5.964 | 0.0 | 78.46 Neigh | 0.66412 | 0.66412 | 0.66412 | 0.0 | 8.74 Comm | 0.30048 | 0.30048 | 0.30048 | 0.0 | 3.95 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.02 Other | | 0.6702 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 144 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 : 1023366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023366 -378.42993 -378.42993 299.17932 -368.08081 91.917316 1173.7014 -378.42993 0 1023400 -378.4334 -378.4334 63.563766 136.16273 169.91257 -115.38401 -378.4334 0 1023500 -378.43381 -378.43381 9.4557553 5.5802176 12.322963 10.464085 -378.43381 0 1023600 -378.43384 -378.43384 -0.066267806 0.76098341 -0.95981082 2.3995034e-05 -378.43384 0 1023700 -378.43384 -378.43384 -0.08086377 -0.80705884 -0.33133762 0.89580515 -378.43384 0 1023800 -378.43384 -378.43384 0.060620522 -0.045695139 0.052505662 0.17505104 -378.43384 0 1023900 -378.43384 -378.43384 0.096840661 0.077381684 0.18306335 0.030076947 -378.43384 0 1024000 -378.43384 -378.43384 0.065788379 -0.021179307 0.056361447 0.162183 -378.43384 0 1024100 -378.43384 -378.43384 0.072718866 0.028241237 -0.0021679636 0.19208332 -378.43384 0 1024200 -378.43384 -378.43384 0.0023794055 0.0028119413 0.0024356996 0.0018905754 -378.43384 0 1024300 -378.43384 -378.43384 2.0058456e-05 2.7760253e-05 3.8220726e-06 2.8593044e-05 -378.43384 0 1024400 -378.43384 -378.43384 1.2003708e-07 5.8983181e-08 2.2418661e-07 7.6941439e-08 -378.43384 0 1024500 -378.43384 -378.43384 -6.502297e-09 1.9776748e-08 -1.7176066e-08 -2.2107573e-08 -378.43384 0 1024543 -378.43384 -378.43384 1.7720635e-08 1.9243089e-09 3.1141942e-08 2.0095654e-08 -378.43384 0 Loop time of 10.6615 on 1 procs for 1177 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 = -378.429925707 -378.433839724 -378.433839724 Force two-norm initial, final = 1.13641 3.35295e-11 Force max component initial, final = 1.03735 2.75293e-11 Final line search alpha, max atom move = 1 2.75293e-11 Iterations, force evaluations = 1177 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9348 | 8.9348 | 8.9348 | 0.0 | 83.80 Neigh | 0.57934 | 0.57934 | 0.57934 | 0.0 | 5.43 Comm | 0.35496 | 0.35496 | 0.35496 | 0.0 | 3.33 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.01874 | 0.01874 | 0.01874 | 0.0 | 0.18 Other | | 0.7731 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 146 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 : 1024543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024543 -378.33897 -378.33897 279.8006 -284.35801 29.127146 1094.6327 -378.33897 0 1024600 -378.3417 -378.3417 12.505218 60.490479 1.6889115 -24.663737 -378.3417 0 1024700 -378.34188 -378.34188 -2.5694056 -9.2476894 -10.796071 12.335544 -378.34188 0 1024800 -378.34188 -378.34188 0.76703669 0.027429573 2.3600985 -0.086417978 -378.34188 0 1024900 -378.34188 -378.34188 0.0011947429 0.033178808 -0.020320076 -0.0092745039 -378.34188 0 1025000 -378.34188 -378.34188 0.0084721361 0.043903431 0.02277211 -0.041259132 -378.34188 0 1025100 -378.34188 -378.34188 0.0042556155 -0.00049307468 -0.00018865094 0.013448572 -378.34188 0 1025179 -378.34188 -378.34188 -0.0038637811 0.0033883558 -0.030471557 0.015491858 -378.34188 0 Loop time of 5.79507 on 1 procs for 636 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 = -378.338968452 -378.341883619 -378.341883619 Force two-norm initial, final = 1.0351 3.34305e-05 Force max component initial, final = 0.967754 2.69455e-05 Final line search alpha, max atom move = 1 2.69455e-05 Iterations, force evaluations = 636 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7063 | 4.7063 | 4.7063 | 0.0 | 81.21 Neigh | 0.42304 | 0.42304 | 0.42304 | 0.0 | 7.30 Comm | 0.15522 | 0.15522 | 0.15522 | 0.0 | 2.68 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.02 Other | | 0.5089 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1025179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025179 -378.2709 -378.2709 210.63203 -257.29836 32.274838 856.91962 -378.2709 0 1025200 -378.27223 -378.27223 144.51355 120.24916 205.14887 108.14264 -378.27223 0 1025300 -378.27257 -378.27257 -2.0554825 4.6498109 -4.289665 -6.5265934 -378.27257 0 1025400 -378.27259 -378.27259 -9.1949894 -11.749357 -5.0047738 -10.830837 -378.27259 0 1025500 -378.27259 -378.27259 0.69381513 0.11278039 1.5233416 0.4453234 -378.27259 0 1025600 -378.27259 -378.27259 -0.12221902 -1.065927 -0.062561559 0.76183145 -378.27259 0 1025700 -378.27259 -378.27259 0.029554034 0.055775588 0.01036452 0.022521994 -378.27259 0 1025758 -378.27259 -378.27259 0.0011906814 0.00028177411 0.0016449083 0.0016453618 -378.27259 0 Loop time of 5.47168 on 1 procs for 579 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 = -378.270895282 -378.2725948 -378.2725948 Force two-norm initial, final = 0.81709 3.48818e-06 Force max component initial, final = 0.757805 1.45498e-06 Final line search alpha, max atom move = 1 1.45498e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1841 | 4.1841 | 4.1841 | 0.0 | 76.47 Neigh | 0.46021 | 0.46021 | 0.46021 | 0.0 | 8.41 Comm | 0.31201 | 0.31201 | 0.31201 | 0.0 | 5.70 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.02 Other | | 0.5135 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 1025758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025758 -378.22548 -378.22548 46.778079 -192.85421 -6.1411045 339.32956 -378.22548 0 1025800 -378.22598 -378.22598 9.8951057 -0.091575472 24.507747 5.2691461 -378.22598 0 1025900 -378.22601 -378.22601 4.7997237 3.1623413 4.8646788 6.3721511 -378.22601 0 1026000 -378.22602 -378.22602 -0.12364325 -0.069511263 -0.65768876 0.35627028 -378.22602 0 1026100 -378.22602 -378.22602 -0.063801244 -0.23857763 0.12965062 -0.082476716 -378.22602 0 1026200 -378.22602 -378.22602 0.10900047 0.39895451 -0.013151879 -0.058801222 -378.22602 0 1026300 -378.22602 -378.22602 0.0022561006 -0.0029452719 0.015673366 -0.0059597925 -378.22602 0 1026400 -378.22602 -378.22602 0.00096054052 0.0039892798 0.00030113419 -0.0014087925 -378.22602 0 1026405 -378.22602 -378.22602 -0.0021512546 -0.0054934345 -0.0050020187 0.0040416893 -378.22602 0 Loop time of 5.74022 on 1 procs for 647 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 = -378.225480562 -378.226017522 -378.226017522 Force two-norm initial, final = 0.366052 7.67591e-06 Force max component initial, final = 0.300141 4.85963e-06 Final line search alpha, max atom move = 1 4.85963e-06 Iterations, force evaluations = 647 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8688 | 4.8688 | 4.8688 | 0.0 | 84.82 Neigh | 0.34599 | 0.34599 | 0.34599 | 0.0 | 6.03 Comm | 0.1432 | 0.1432 | 0.1432 | 0.0 | 2.49 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.02 Other | | 0.3805 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1026405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026405 -378.20395 -378.20395 68.416532 -44.146978 34.876426 214.52015 -378.20395 0 1026500 -378.2041 -378.2041 -6.2965859 -10.416351 -5.5008485 -2.9725578 -378.2041 0 1026600 -378.2041 -378.2041 0.14872044 0.6635506 0.5464512 -0.76384049 -378.2041 0 1026700 -378.2041 -378.2041 -1.2051613 -0.84332233 -1.1924311 -1.5797304 -378.2041 0 1026800 -378.2041 -378.2041 0.273299 -0.22921213 0.83096427 0.21814486 -378.2041 0 1026900 -378.2041 -378.2041 -0.056539839 -0.11130412 -0.0072731866 -0.051042212 -378.2041 0 1027000 -378.2041 -378.2041 -0.0011822855 -0.01697793 0.013897525 -0.00046645078 -378.2041 0 1027025 -378.2041 -378.2041 0.0065474779 0.0027720473 0.016061263 0.000809123 -378.2041 0 Loop time of 5.45031 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 = -378.203950233 -378.204102675 -378.204102675 Force two-norm initial, final = 0.206298 2.70622e-05 Force max component initial, final = 0.189757 1.42078e-05 Final line search alpha, max atom move = 1 1.42078e-05 Iterations, force evaluations = 620 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8789 | 3.8789 | 3.8789 | 0.0 | 71.17 Neigh | 0.18933 | 0.18933 | 0.18933 | 0.0 | 3.47 Comm | 0.40314 | 0.40314 | 0.40314 | 0.0 | 7.40 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.02 Other | | 0.9773 | | | 17.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1027025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027025 -378.20693 -378.20693 -4.4490539 56.549964 36.374838 -106.27196 -378.20693 0 1027100 -378.20696 -378.20696 0.39116232 3.2193283 -0.48619203 -1.5596493 -378.20696 0 1027200 -378.20696 -378.20696 -0.43925732 -0.080639807 -0.23033901 -1.0067931 -378.20696 0 1027300 -378.20696 -378.20696 0.0031229802 -0.012079675 0.0087883658 0.01266025 -378.20696 0 1027364 -378.20696 -378.20696 0.00026594776 0.0029723724 0.0020244259 -0.004198955 -378.20696 0 Loop time of 3.01474 on 1 procs for 339 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 = -378.20693101 -378.206955607 -378.206955607 Force two-norm initial, final = 0.113704 4.93927e-06 Force max component initial, final = 0.0940104 3.7146e-06 Final line search alpha, max atom move = 1 3.7146e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6344 | 2.6344 | 2.6344 | 0.0 | 87.38 Neigh | 0.17349 | 0.17349 | 0.17349 | 0.0 | 5.75 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 3.41 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.03 Other | | 0.1032 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1027364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027364 -378.23404 -378.23404 -28.528362 131.5701 72.188707 -289.34389 -378.23404 0 1027400 -378.23424 -378.23424 -55.71014 -59.205074 -56.027932 -51.897414 -378.23424 0 1027500 -378.23427 -378.23427 0.41585209 -2.3694825 5.1007922 -1.4837534 -378.23427 0 1027600 -378.23427 -378.23427 0.11847879 -0.50685597 0.51001786 0.35227448 -378.23427 0 1027700 -378.23427 -378.23427 0.00096030122 -0.00031831484 0.0020152004 0.0011840181 -378.23427 0 1027800 -378.23427 -378.23427 -3.1770373e-06 -1.6664465e-05 2.1846128e-05 -1.4712776e-05 -378.23427 0 1027900 -378.23427 -378.23427 -9.922777e-08 -2.1366847e-07 -2.2276745e-08 -6.17381e-08 -378.23427 0 1028000 -378.23427 -378.23427 -5.9915302e-09 -7.5853204e-09 -6.2384534e-09 -4.1508168e-09 -378.23427 0 1028041 -378.23427 -378.23427 6.4551148e-10 1.321779e-10 3.3994946e-09 -1.5951381e-09 -378.23427 0 Loop time of 6.1492 on 1 procs for 677 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 = -378.234040787 -378.234268747 -378.234268747 Force two-norm initial, final = 0.297751 4.36894e-12 Force max component initial, final = 0.255958 3.0071e-12 Final line search alpha, max atom move = 1 3.0071e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8709 | 4.8709 | 4.8709 | 0.0 | 79.21 Neigh | 0.48213 | 0.48213 | 0.48213 | 0.0 | 7.84 Comm | 0.29337 | 0.29337 | 0.29337 | 0.0 | 4.77 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.017715 | 0.017715 | 0.017715 | 0.0 | 0.29 Other | | 0.4848 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 96 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 : 1028041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028041 -378.28536 -378.28536 -99.983644 151.93858 72.917329 -524.80684 -378.28536 0 1028100 -378.28616 -378.28616 23.669768 30.521072 25.731274 14.756958 -378.28616 0 1028200 -378.2862 -378.2862 -4.1101695 -0.30659006 -9.7464796 -2.2774389 -378.2862 0 1028300 -378.2862 -378.2862 -0.38078163 -0.56178414 -0.11301157 -0.46754918 -378.2862 0 1028400 -378.2862 -378.2862 -0.73335959 -2.9970303 -2.5901673 3.3871188 -378.2862 0 1028500 -378.2862 -378.2862 0.0015405961 0.076425574 0.0055859257 -0.077389711 -378.2862 0 1028600 -378.2862 -378.2862 0.0030504295 0.0025093169 0.0061667414 0.00047523005 -378.2862 0 1028617 -378.2862 -378.2862 0.0012787677 0.00054440576 0.0019759876 0.0013159098 -378.2862 0 Loop time of 5.32383 on 1 procs for 576 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 = -378.285359067 -378.286203168 -378.286203168 Force two-norm initial, final = 0.508225 2.20021e-06 Force max component initial, final = 0.464234 1.74773e-06 Final line search alpha, max atom move = 1 1.74773e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2358 | 4.2358 | 4.2358 | 0.0 | 79.56 Neigh | 0.36312 | 0.36312 | 0.36312 | 0.0 | 6.82 Comm | 0.22264 | 0.22264 | 0.22264 | 0.0 | 4.18 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.017496 | 0.017496 | 0.017496 | 0.0 | 0.33 Other | | 0.4845 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1028617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028617 -378.36021 -378.36021 -216.34494 201.75887 -29.989147 -820.80455 -378.36021 0 1028700 -378.36209 -378.36209 18.961574 3.8451329 5.4634222 47.576166 -378.36209 0 1028800 -378.36215 -378.36215 2.857857 2.8786923 1.0688223 4.6260564 -378.36215 0 1028900 -378.36215 -378.36215 0.28763017 0.67776609 0.61618788 -0.43106348 -378.36215 0 1029000 -378.36215 -378.36215 -0.10105438 -0.11165496 0.056655371 -0.24816354 -378.36215 0 1029100 -378.36215 -378.36215 0.17238443 0.082623177 0.31273479 0.12179533 -378.36215 0 1029200 -378.36215 -378.36215 0.0014816292 0.0031757124 0.0011395221 0.00012965314 -378.36215 0 1029300 -378.36215 -378.36215 0.0011591706 0.0035390309 -0.00035974142 0.0002982224 -378.36215 0 1029400 -378.36215 -378.36215 1.259225e-07 1.4269395e-07 -3.8799511e-08 2.7387307e-07 -378.36215 0 1029500 -378.36215 -378.36215 1.5036982e-09 -1.4458393e-09 4.2170185e-09 1.7399155e-09 -378.36215 0 1029544 -378.36215 -378.36215 1.6613217e-08 2.4115605e-09 3.7427787e-08 1.0000305e-08 -378.36215 0 Loop time of 8.4606 on 1 procs for 927 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 = -378.360212467 -378.362151936 -378.362151936 Force two-norm initial, final = 0.77665 3.50657e-11 Force max component initial, final = 0.72599 3.30976e-11 Final line search alpha, max atom move = 1 3.30976e-11 Iterations, force evaluations = 927 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9956 | 6.9956 | 6.9956 | 0.0 | 82.68 Neigh | 0.50913 | 0.50913 | 0.50913 | 0.0 | 6.02 Comm | 0.30966 | 0.30966 | 0.30966 | 0.0 | 3.66 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 0.02 Other | | 0.6438 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 124 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 : 1029544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029544 -378.45899 -378.45899 -238.42902 286.88174 -24.019896 -978.1489 -378.45899 0 1029600 -378.46165 -378.46165 -36.7829 -13.108639 -109.17134 11.931276 -378.46165 0 1029700 -378.46184 -378.46184 -9.5924709 -4.6232723 2.5947805 -26.748921 -378.46184 0 1029800 -378.46185 -378.46185 -1.5777342 -1.2445029 -3.0666984 -0.42200133 -378.46185 0 1029900 -378.46185 -378.46185 0.17256279 0.23151329 0.28246809 0.0037069832 -378.46185 0 1030000 -378.46185 -378.46185 0.057297216 0.07715394 0.055930111 0.038807598 -378.46185 0 1030100 -378.46185 -378.46185 0.0052631956 0.012435232 0.012081374 -0.0087270192 -378.46185 0 1030111 -378.46185 -378.46185 -0.0018191636 -0.00083781694 -0.00079722704 -0.0038224469 -378.46185 0 Loop time of 5.37145 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.458991205 -378.461848444 -378.461848444 Force two-norm initial, final = 0.939436 5.50483e-06 Force max component initial, final = 0.864945 3.38011e-06 Final line search alpha, max atom move = 1 3.38011e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0132 | 4.0132 | 4.0132 | 0.0 | 74.71 Neigh | 0.49498 | 0.49498 | 0.49498 | 0.0 | 9.22 Comm | 0.25677 | 0.25677 | 0.25677 | 0.0 | 4.78 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.02 Other | | 0.605 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030111 -378.57954 -378.57954 -279.96372 356.76753 -36.71449 -1159.9442 -378.57954 0 1030200 -378.58344 -378.58344 -5.2080491 -67.993796 28.111815 24.257834 -378.58344 0 1030300 -378.58358 -378.58358 10.956043 4.5159288 12.957211 15.394989 -378.58358 0 1030400 -378.58358 -378.58358 -1.3827915 -1.6536155 -0.80054945 -1.6942096 -378.58358 0 1030500 -378.58358 -378.58358 0.16515947 0.29270867 0.11662176 0.086147967 -378.58358 0 1030600 -378.58358 -378.58358 0.00021425633 -0.00036257276 -0.001126835 0.0021321767 -378.58358 0 1030682 -378.58358 -378.58358 6.3375099e-07 2.0821744e-06 -2.7856773e-06 2.6047559e-06 -378.58358 0 Loop time of 5.40822 on 1 procs for 571 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.579544827 -378.583583072 -378.583583072 Force two-norm initial, final = 1.11833 1.39166e-08 Force max component initial, final = 1.0254 2.67864e-09 Final line search alpha, max atom move = 1 2.67864e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4274 | 4.4274 | 4.4274 | 0.0 | 81.86 Neigh | 0.55428 | 0.55428 | 0.55428 | 0.0 | 10.25 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 1.34 Output | 0.016467 | 0.016467 | 0.016467 | 0.0 | 0.30 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.3365 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030682 -378.7173 -378.7173 -309.7487 336.21785 31.011376 -1296.4753 -378.7173 0 1030700 -378.72141 -378.72141 -92.710033 -131.18073 -105.19139 -41.757981 -378.72141 0 1030800 -378.72241 -378.72241 -11.402129 9.2683729 -23.026121 -20.44864 -378.72241 0 1030900 -378.72247 -378.72247 2.1121561 0.32287934 8.179066 -2.1654771 -378.72247 0 1031000 -378.72248 -378.72248 -0.54649893 -1.3474564 -0.094548343 -0.19749206 -378.72248 0 1031100 -378.72248 -378.72248 0.034565457 -0.30427349 -0.14796543 0.55593529 -378.72248 0 1031200 -378.72248 -378.72248 0.02316607 -0.00035751214 -0.013712625 0.083568349 -378.72248 0 1031281 -378.72248 -378.72248 -0.00045447115 0.017114766 -0.011457994 -0.0070201853 -378.72248 0 Loop time of 5.71669 on 1 procs for 599 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 = -378.717302395 -378.722477015 -378.722477015 Force two-norm initial, final = 1.23598 2.11236e-05 Force max component initial, final = 1.14578 1.51185e-05 Final line search alpha, max atom move = 1 1.51185e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0283 | 4.0283 | 4.0283 | 0.0 | 70.47 Neigh | 0.61096 | 0.61096 | 0.61096 | 0.0 | 10.69 Comm | 0.2557 | 0.2557 | 0.2557 | 0.0 | 4.47 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.02 Other | | 0.8201 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 135 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 : 1031281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031281 -378.86736 -378.86736 -281.358 461.18618 64.021813 -1369.282 -378.86736 0 1031300 -378.8722 -378.8722 97.898054 192.59229 170.18935 -69.087475 -378.8722 0 1031400 -378.87325 -378.87325 8.3869546 10.617884 5.0903615 9.4526187 -378.87325 0 1031500 -378.87331 -378.87331 -3.0806247 -3.2263171 -4.7628346 -1.2527224 -378.87331 0 1031600 -378.87332 -378.87332 1.6001277 1.292356 3.3806912 0.12733599 -378.87332 0 1031700 -378.87332 -378.87332 0.98026669 1.6618226 0.47102294 0.80795453 -378.87332 0 1031800 -378.87332 -378.87332 -0.00069444727 -0.00016257499 -0.0026677266 0.00074695975 -378.87332 0 1031832 -378.87332 -378.87332 -0.0014842402 -0.0015528523 -0.0018054586 -0.0010944097 -378.87332 0 Loop time of 5.53275 on 1 procs for 551 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 = -378.867355619 -378.873318835 -378.873318835 Force two-norm initial, final = 1.33268 3.12193e-06 Force max component initial, final = 1.20976 1.59479e-06 Final line search alpha, max atom move = 1 1.59479e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9899 | 3.9899 | 3.9899 | 0.0 | 72.11 Neigh | 0.8158 | 0.8158 | 0.8158 | 0.0 | 14.74 Comm | 0.20583 | 0.20583 | 0.20583 | 0.0 | 3.72 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.02 Other | | 0.5198 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 181 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031832 -379.02295 -379.02295 -286.87544 441.50693 96.679053 -1398.8123 -379.02295 0 1031900 -379.02913 -379.02913 -48.02688 -134.2278 3.1931019 -13.045944 -379.02913 0 1032000 -379.02936 -379.02936 0.27050844 -0.030737653 0.091566894 0.75069608 -379.02936 0 1032100 -379.02936 -379.02936 0.19403637 -0.17494855 -0.046386234 0.80344389 -379.02936 0 1032200 -379.02937 -379.02937 0.1414813 -1.1675649 2.362296 -0.77028718 -379.02937 0 1032300 -379.02937 -379.02937 -0.27507912 -0.39002623 -0.04660376 -0.38860736 -379.02937 0 1032400 -379.02937 -379.02937 0.012174369 -0.12535507 0.031089804 0.13078837 -379.02937 0 1032500 -379.02937 -379.02937 0.012772598 -0.02374857 0.023582985 0.03848338 -379.02937 0 1032600 -379.02937 -379.02937 -0.017122489 -0.022202568 -0.020241877 -0.0089230222 -379.02937 0 1032700 -379.02937 -379.02937 -2.5297185e-05 -0.00042603875 0.00015433843 0.00019580877 -379.02937 0 1032800 -379.02937 -379.02937 -2.1098364e-06 -4.1657222e-06 -3.2364315e-06 1.0726445e-06 -379.02937 0 1032836 -379.02937 -379.02937 -7.5425367e-09 1.4359608e-07 -1.4181311e-07 -2.4410576e-08 -379.02937 0 Loop time of 9.17312 on 1 procs for 1004 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 = -379.022949084 -379.029365348 -379.029365348 Force two-norm initial, final = 1.35603 1.95098e-10 Force max component initial, final = 1.23551 1.26766e-10 Final line search alpha, max atom move = 1 1.26766e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4067 | 7.4067 | 7.4067 | 0.0 | 80.74 Neigh | 0.66875 | 0.66875 | 0.66875 | 0.0 | 7.29 Comm | 0.32952 | 0.32952 | 0.32952 | 0.0 | 3.59 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 0.02 Other | | 0.7654 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 131 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 : 1032836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032836 -379.17667 -379.17667 -278.67435 387.12228 137.68225 -1360.8276 -379.17667 0 1032900 -379.18273 -379.18273 -19.674241 -25.491628 -15.870559 -17.660535 -379.18273 0 1033000 -379.18291 -379.18291 31.312944 57.70956 16.669357 19.559915 -379.18291 0 1033100 -379.18293 -379.18293 -2.6766018 -5.1251158 2.7423694 -5.6470588 -379.18293 0 1033200 -379.18293 -379.18293 -0.068115953 0.22931178 -0.97616699 0.54250736 -379.18293 0 1033300 -379.18293 -379.18293 0.0055253086 0.076470319 -0.087327589 0.027433196 -379.18293 0 1033307 -379.18293 -379.18293 -0.00056603981 0.029300624 -0.010273855 -0.020724888 -379.18293 0 Loop time of 5.02104 on 1 procs for 471 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 = -379.176670175 -379.182932679 -379.182932679 Force two-norm initial, final = 1.31297 3.3197e-05 Force max component initial, final = 1.20163 2.586e-05 Final line search alpha, max atom move = 1 2.586e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4613 | 3.4613 | 3.4613 | 0.0 | 68.94 Neigh | 0.95955 | 0.95955 | 0.95955 | 0.0 | 19.11 Comm | 0.24101 | 0.24101 | 0.24101 | 0.0 | 4.80 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.021417 | 0.021417 | 0.021417 | 0.0 | 0.43 Other | | 0.3376 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 202 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033307 -379.31994 -379.31994 -303.41514 284.19353 112.99205 -1307.431 -379.31994 0 1033400 -379.32556 -379.32556 24.627363 28.534529 24.940781 20.406779 -379.32556 0 1033500 -379.32565 -379.32565 1.2563805 1.0962772 -0.79800914 3.4708734 -379.32565 0 1033600 -379.32565 -379.32565 -1.3244106 -1.4822902 -2.5667456 0.075804001 -379.32565 0 1033700 -379.32565 -379.32565 0.9657149 0.92246366 1.7567349 0.21794611 -379.32565 0 1033800 -379.32565 -379.32565 -0.021165037 -0.022431538 0.00057930558 -0.041642879 -379.32565 0 1033854 -379.32565 -379.32565 -0.0081320722 0.004450126 -0.013617772 -0.015228571 -379.32565 0 Loop time of 5.44987 on 1 procs for 547 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 = -379.319938683 -379.32564857 -379.32564857 Force two-norm initial, final = 1.23946 1.86194e-05 Force max component initial, final = 1.15418 1.34461e-05 Final line search alpha, max atom move = 1 1.34461e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.002 | 4.002 | 4.002 | 0.0 | 73.43 Neigh | 0.7629 | 0.7629 | 0.7629 | 0.0 | 14.00 Comm | 0.26642 | 0.26642 | 0.26642 | 0.0 | 4.89 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.32 Other | | 0.4009 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033854 -379.44392 -379.44392 -265.70194 160.00249 166.25456 -1123.3629 -379.44392 0 1033900 -379.44807 -379.44807 -33.797514 11.138097 -13.940905 -98.589733 -379.44807 0 1034000 -379.44839 -379.44839 8.4678736 -11.820564 -11.474576 48.698761 -379.44839 0 1034100 -379.44845 -379.44845 6.7561067 8.0723114 5.3732203 6.8227885 -379.44845 0 1034200 -379.44845 -379.44845 0.51640775 0.96065505 2.5204721 -1.9319039 -379.44845 0 1034300 -379.44845 -379.44845 0.81147412 0.58522319 0.63722287 1.2119763 -379.44845 0 1034400 -379.44845 -379.44845 0.46142264 -0.00083126796 0.82474678 0.5603524 -379.44845 0 1034500 -379.44845 -379.44845 0.065100048 -0.10417149 0.19163076 0.10784087 -379.44845 0 1034600 -379.44845 -379.44845 -0.00086338431 0.010267477 -0.0074127221 -0.0054449075 -379.44845 0 1034682 -379.44845 -379.44845 -0.00034087447 -0.00038737225 -0.00020657787 -0.00042867328 -379.44845 0 Loop time of 8.13428 on 1 procs for 828 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 = -379.443924688 -379.448450561 -379.448450561 Force two-norm initial, final = 1.05969 6.92888e-07 Force max component initial, final = 0.991423 3.78398e-07 Final line search alpha, max atom move = 1 3.78398e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3638 | 6.3638 | 6.3638 | 0.0 | 78.23 Neigh | 0.97016 | 0.97016 | 0.97016 | 0.0 | 11.93 Comm | 0.27285 | 0.27285 | 0.27285 | 0.0 | 3.35 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.22 Other | | 0.5089 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 210 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034682 -379.53956 -379.53956 -165.16466 21.598816 298.9726 -816.06538 -379.53956 0 1034700 -379.54154 -379.54154 -195.28277 -182.66861 -145.42873 -257.75098 -379.54154 0 1034800 -379.5423 -379.5423 -11.781482 -70.595344 3.7493204 31.501577 -379.5423 0 1034900 -379.54234 -379.54234 0.49703848 -0.20507078 0.33286644 1.3633198 -379.54234 0 1035000 -379.54235 -379.54235 3.2254123 1.508052 5.6252213 2.5429635 -379.54235 0 1035100 -379.54235 -379.54235 0.062857989 0.097176393 0.042909601 0.048487975 -379.54235 0 1035200 -379.54235 -379.54235 0.013957245 0.020785686 -0.0025270483 0.023613098 -379.54235 0 1035300 -379.54235 -379.54235 0.00058168489 -0.009589521 0.0052529439 0.0060816318 -379.54235 0 1035369 -379.54235 -379.54235 6.0403719e-05 -0.0033524555 -0.0012334748 0.0047671414 -379.54235 0 Loop time of 6.72028 on 1 procs for 687 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 = -379.539561096 -379.542347726 -379.542347726 Force two-norm initial, final = 0.803976 6.28094e-06 Force max component initial, final = 0.720017 4.20673e-06 Final line search alpha, max atom move = 1 4.20673e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2764 | 5.2764 | 5.2764 | 0.0 | 78.51 Neigh | 0.75509 | 0.75509 | 0.75509 | 0.0 | 11.24 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 2.45 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.02 Other | | 0.5221 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035369 -379.60045 -379.60045 -56.100029 -35.6737 327.64514 -460.27153 -379.60045 0 1035400 -379.60133 -379.60133 31.291559 40.600198 51.252619 2.0218612 -379.60133 0 1035500 -379.60141 -379.60141 6.5131929 10.318211 5.2334823 3.9878856 -379.60141 0 1035600 -379.60141 -379.60141 0.94431732 0.44326611 1.1674403 1.2222456 -379.60141 0 1035700 -379.60141 -379.60141 -0.1142167 -0.29585719 -0.1772657 0.13047281 -379.60141 0 1035800 -379.60141 -379.60141 0.019835567 0.0091526551 -0.03861471 0.088968754 -379.60141 0 1035802 -379.60141 -379.60141 0.008534727 0.0089283793 0.015285317 0.0013904847 -379.60141 0 Loop time of 4.13397 on 1 procs for 433 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 = -379.600447727 -379.601412308 -379.601412308 Force two-norm initial, final = 0.522675 2.33161e-05 Force max component initial, final = 0.406014 1.34808e-05 Final line search alpha, max atom move = 1 1.34808e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4166 | 3.4166 | 3.4166 | 0.0 | 82.65 Neigh | 0.34996 | 0.34996 | 0.34996 | 0.0 | 8.47 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 2.81 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.02 Other | | 0.2501 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1035802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035802 -379.625 -379.625 28.67183 -263.01187 362.38434 -13.356978 -379.625 0 1035900 -379.62516 -379.62516 3.0143869 11.570561 -0.64401092 -1.883389 -379.62516 0 1036000 -379.62517 -379.62517 -0.06725673 -1.1628807 -2.007703 2.9688135 -379.62517 0 1036100 -379.62517 -379.62517 0.20108722 0.031458677 -0.33102948 0.90283246 -379.62517 0 1036200 -379.62517 -379.62517 0.15600476 0.20213877 0.07993165 0.18594388 -379.62517 0 1036300 -379.62517 -379.62517 0.10363227 0.24607761 0.1202795 -0.0554603 -379.62517 0 1036400 -379.62517 -379.62517 0.10858213 0.14273114 0.086122449 0.09689281 -379.62517 0 1036500 -379.62517 -379.62517 0.025909103 -0.066858558 0.075178651 0.069407217 -379.62517 0 1036600 -379.62517 -379.62517 0.0075068184 0.00099739579 0.01347015 0.0080529097 -379.62517 0 1036700 -379.62517 -379.62517 -0.0029756931 0.0063142529 -0.0088193733 -0.006421959 -379.62517 0 1036800 -379.62517 -379.62517 -1.4098186e-06 1.6308775e-05 -5.1796244e-05 3.1258013e-05 -379.62517 0 1036900 -379.62517 -379.62517 7.4900542e-06 1.6056274e-05 6.9185723e-07 5.7220314e-06 -379.62517 0 1037000 -379.62517 -379.62517 -4.0066719e-09 4.8764975e-09 -6.0349512e-09 -1.0861562e-08 -379.62517 0 1037007 -379.62517 -379.62517 -1.2234329e-09 -1.4564447e-08 6.8268975e-10 1.0211459e-08 -379.62517 0 Loop time of 10.4082 on 1 procs for 1205 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 = -379.625004468 -379.625166714 -379.625166714 Force two-norm initial, final = 0.399689 1.60278e-11 Force max component initial, final = 0.31965 1.28492e-11 Final line search alpha, max atom move = 1 1.28492e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9598 | 8.9598 | 8.9598 | 0.0 | 86.08 Neigh | 0.15205 | 0.15205 | 0.15205 | 0.0 | 1.46 Comm | 0.36643 | 0.36643 | 0.36643 | 0.0 | 3.52 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.01 Modify | 0.018877 | 0.018877 | 0.018877 | 0.0 | 0.18 Other | | 0.9105 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037007 -379.61646 -379.61646 -10.492761 -478.67626 365.4355 81.762474 -379.61646 0 1037100 -379.61665 -379.61665 -0.61329618 6.811924 0.8233594 -9.475172 -379.61665 0 1037200 -379.61666 -379.61666 0.69242564 2.0826641 1.2954096 -1.3007968 -379.61666 0 1037300 -379.61666 -379.61666 -2.6710059 -3.4970779 -2.0783905 -2.4375492 -379.61666 0 1037400 -379.61666 -379.61666 -0.011050147 -0.027671457 0.002137183 -0.0076161667 -379.61666 0 1037500 -379.61666 -379.61666 -6.420586e-06 0.0010517566 -0.00085457435 -0.00021644404 -379.61666 0 1037589 -379.61666 -379.61666 1.4228287e-05 1.8243017e-05 4.2816839e-05 -1.8374995e-05 -379.61666 0 Loop time of 5.20296 on 1 procs for 582 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 = -379.616464618 -379.616659469 -379.616659469 Force two-norm initial, final = 0.537745 5.85422e-08 Force max component initial, final = 0.422237 3.77599e-08 Final line search alpha, max atom move = 1 3.77599e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3744 | 4.3744 | 4.3744 | 0.0 | 84.08 Neigh | 0.16931 | 0.16931 | 0.16931 | 0.0 | 3.25 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 3.80 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.03 Other | | 0.4598 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1037589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037589 -379.57881 -379.57881 137.86034 -434.80738 445.22951 403.15889 -379.57881 0 1037600 -379.57927 -379.57927 45.695925 18.584964 31.575522 86.927288 -379.57927 0 1037700 -379.57963 -379.57963 0.26614215 5.4788087 -0.25454594 -4.4258363 -379.57963 0 1037800 -379.57965 -379.57965 0.3149387 0.3934455 -1.2130132 1.7643838 -379.57965 0 1037900 -379.57965 -379.57965 -0.32746284 0.79989803 -0.55120122 -1.2310853 -379.57965 0 1038000 -379.57965 -379.57965 0.10533021 0.083602915 0.13541878 0.096968938 -379.57965 0 1038100 -379.57965 -379.57965 -0.0038783349 -0.0022526386 -0.0016417366 -0.0077406294 -379.57965 0 1038189 -379.57965 -379.57965 0.00035656435 0.00047403687 0.00062271775 -2.7061559e-05 -379.57965 0 Loop time of 5.7557 on 1 procs for 600 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 = -379.578813335 -379.579648506 -379.579648506 Force two-norm initial, final = 0.663083 8.35269e-07 Force max component initial, final = 0.392731 5.49254e-07 Final line search alpha, max atom move = 1 5.49254e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4314 | 4.4314 | 4.4314 | 0.0 | 76.99 Neigh | 0.65064 | 0.65064 | 0.65064 | 0.0 | 11.30 Comm | 0.21418 | 0.21418 | 0.21418 | 0.0 | 3.72 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.02 Other | | 0.4578 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038189 -379.5227 -379.5227 52.601023 -600.49206 428.23829 330.05683 -379.5227 0 1038200 -379.52338 -379.52338 -86.766116 -285.22282 -135.34911 160.27358 -379.52338 0 1038300 -379.52358 -379.52358 -0.8993974 0.16938334 -1.5565129 -1.3110626 -379.52358 0 1038400 -379.52359 -379.52359 -7.9727525 -15.91262 -5.365566 -2.6400709 -379.52359 0 1038500 -379.52359 -379.52359 -0.63889711 -0.057953784 -1.6570729 -0.20166468 -379.52359 0 1038600 -379.52359 -379.52359 -0.0023421222 -0.0039346933 1.1993455e-05 -0.0031036669 -379.52359 0 1038700 -379.52359 -379.52359 -9.9273424e-07 1.7155308e-06 -1.3482787e-05 8.7890532e-06 -379.52359 0 1038800 -379.52359 -379.52359 -6.5250565e-07 -6.0583808e-07 -5.877829e-07 -7.6389596e-07 -379.52359 0 1038870 -379.52359 -379.52359 4.2888639e-09 4.0277434e-09 3.958035e-09 4.8808133e-09 -379.52359 0 Loop time of 6.16558 on 1 procs for 681 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 = -379.522697152 -379.523588947 -379.523588947 Force two-norm initial, final = 0.728372 8.24625e-12 Force max component initial, final = 0.529769 4.30565e-12 Final line search alpha, max atom move = 1 4.30565e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1631 | 5.1631 | 5.1631 | 0.0 | 83.74 Neigh | 0.32946 | 0.32946 | 0.32946 | 0.0 | 5.34 Comm | 0.17709 | 0.17709 | 0.17709 | 0.0 | 2.87 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.03 Other | | 0.4939 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1038870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038870 -379.45337 -379.45337 126.72312 -645.027 401.13162 624.06473 -379.45337 0 1038900 -379.45474 -379.45474 -42.528899 -51.324537 -76.968847 0.7066862 -379.45474 0 1039000 -379.45484 -379.45484 7.5248142 6.2214205 4.3500932 12.002929 -379.45484 0 1039100 -379.45485 -379.45485 -0.80299288 -1.170683 -0.61234642 -0.62594922 -379.45485 0 1039200 -379.45485 -379.45485 0.0062620458 0.036142832 -0.034519844 0.017163149 -379.45485 0 1039300 -379.45485 -379.45485 0.0019903941 0.0022413667 0.0023162179 0.0014135976 -379.45485 0 1039400 -379.45485 -379.45485 7.7587759e-06 0.00010064548 7.130964e-05 -0.00014867879 -379.45485 0 1039473 -379.45485 -379.45485 -2.30625e-06 9.6596747e-07 -5.479719e-06 -2.4049983e-06 -379.45485 0 Loop time of 5.74141 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.453371858 -379.454846753 -379.454846753 Force two-norm initial, final = 0.88667 1.89274e-08 Force max component initial, final = 0.569084 4.83398e-09 Final line search alpha, max atom move = 1 4.83398e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.447 | 4.447 | 4.447 | 0.0 | 77.45 Neigh | 0.59891 | 0.59891 | 0.59891 | 0.0 | 10.43 Comm | 0.2226 | 0.2226 | 0.2226 | 0.0 | 3.88 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.03 Other | | 0.4712 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1039473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039473 -379.38063 -379.38063 136.49878 -624.26625 379.42334 654.33924 -379.38063 0 1039500 -379.38193 -379.38193 137.67943 156.82993 -168.43368 424.64202 -379.38193 0 1039600 -379.38238 -379.38238 7.3136278 27.1644 11.798678 -17.022194 -379.38238 0 1039700 -379.38239 -379.38239 2.3580014 -7.2579556 4.8929965 9.4389631 -379.38239 0 1039800 -379.3824 -379.3824 0.090630271 1.2418038 0.19015537 -1.1600684 -379.3824 0 1039900 -379.3824 -379.3824 0.21345366 -0.50210966 -0.38176572 1.5242364 -379.3824 0 1040000 -379.3824 -379.3824 0.032191357 -0.049320828 0.16024972 -0.01435482 -379.3824 0 1040100 -379.3824 -379.3824 0.00063798369 0.0019191509 -0.0017508389 0.0017456391 -379.3824 0 1040200 -379.3824 -379.3824 -0.0026612644 -0.00033948697 -0.0050863646 -0.0025579416 -379.3824 0 1040246 -379.3824 -379.3824 4.2654994e-07 -5.9729434e-06 7.2126854e-06 3.9907775e-08 -379.3824 0 Loop time of 7.09481 on 1 procs for 773 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 = -379.380626051 -379.382395615 -379.382395615 Force two-norm initial, final = 0.886621 9.02318e-09 Force max component initial, final = 0.577358 6.36393e-09 Final line search alpha, max atom move = 1 6.36393e-09 Iterations, force evaluations = 773 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.855 | 5.855 | 5.855 | 0.0 | 82.53 Neigh | 0.53363 | 0.53363 | 0.53363 | 0.0 | 7.52 Comm | 0.1968 | 0.1968 | 0.1968 | 0.0 | 2.77 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.03 Other | | 0.5073 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1040246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040246 -379.31245 -379.31245 106.84369 -563.28233 277.13731 606.67609 -379.31245 0 1040300 -379.31367 -379.31367 7.3707482 40.886426 -14.128546 -4.6456357 -379.31367 0 1040400 -379.31376 -379.31376 1.5017473 2.0557695 0.90486632 1.5446061 -379.31376 0 1040500 -379.31376 -379.31376 0.15424156 -0.85607928 -0.032540317 1.3513443 -379.31376 0 1040600 -379.31376 -379.31376 0.055029636 0.040794103 0.097952471 0.026342334 -379.31376 0 1040700 -379.31376 -379.31376 0.0052541532 0.015042765 0.010846807 -0.010127112 -379.31376 0 1040776 -379.31376 -379.31376 -0.0019378453 0.00079230061 -0.0033246072 -0.0032812292 -379.31376 0 Loop time of 4.81307 on 1 procs for 530 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 = -379.31245161 -379.313763526 -379.313763526 Force two-norm initial, final = 0.790547 5.90232e-06 Force max component initial, final = 0.535391 2.93379e-06 Final line search alpha, max atom move = 1 2.93379e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3993 | 3.3993 | 3.3993 | 0.0 | 70.63 Neigh | 0.35238 | 0.35238 | 0.35238 | 0.0 | 7.32 Comm | 0.2659 | 0.2659 | 0.2659 | 0.0 | 5.52 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.02 Other | | 0.7942 | | | 16.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1040776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040776 -379.25492 -379.25492 133.95491 -342.56865 212.21523 532.21814 -379.25492 0 1040800 -379.25572 -379.25572 -17.843131 -40.011044 -0.6306676 -12.88768 -379.25572 0 1040900 -379.25587 -379.25587 -14.527858 -8.1016472 -5.1768048 -30.305122 -379.25587 0 1041000 -379.25588 -379.25588 -1.1721911 -0.4404776 -1.4775468 -1.598549 -379.25588 0 1041100 -379.25588 -379.25588 -0.76190833 -1.901711 -0.29377048 -0.090243554 -379.25588 0 1041200 -379.25588 -379.25588 -0.00055416343 -0.00066242065 0.00095436137 -0.001954431 -379.25588 0 1041300 -379.25588 -379.25588 -0.00011073387 -0.0012507334 0.00072671224 0.0001918195 -379.25588 0 1041400 -379.25588 -379.25588 -1.7080902e-07 8.3494467e-07 2.0699176e-08 -1.3680709e-06 -379.25588 0 1041453 -379.25588 -379.25588 4.5344923e-09 -2.7974124e-08 1.4193781e-09 4.0158223e-08 -379.25588 0 Loop time of 6.22922 on 1 procs for 677 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 = -379.254915416 -379.255876592 -379.255876592 Force two-norm initial, final = 0.608923 6.49334e-11 Force max component initial, final = 0.469724 3.54405e-11 Final line search alpha, max atom move = 1 3.54405e-11 Iterations, force evaluations = 677 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9902 | 4.9902 | 4.9902 | 0.0 | 80.11 Neigh | 0.48283 | 0.48283 | 0.48283 | 0.0 | 7.75 Comm | 0.24545 | 0.24545 | 0.24545 | 0.0 | 3.94 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.02 Other | | 0.5089 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1041453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041453 -379.21168 -379.21168 83.768149 -316.3684 171.62713 396.04572 -379.21168 0 1041500 -379.21218 -379.21218 7.333681 25.209347 -14.410178 11.201874 -379.21218 0 1041600 -379.21221 -379.21221 -0.35065665 -2.2432067 3.4220601 -2.2308233 -379.21221 0 1041700 -379.21221 -379.21221 0.064365809 -0.099728646 -0.15340431 0.44623038 -379.21221 0 1041800 -379.21221 -379.21221 -0.097364896 -0.19163785 -0.10278258 0.0023257379 -379.21221 0 1041900 -379.21221 -379.21221 -0.0027284853 -0.0087593646 -0.0086092043 0.0091831131 -379.21221 0 1042000 -379.21221 -379.21221 -0.00016721984 0.001624864 -0.0018117073 -0.00031481616 -379.21221 0 1042043 -379.21221 -379.21221 9.7206885e-06 0.0001757621 -0.00014480096 -1.799071e-06 -379.21221 0 Loop time of 5.28174 on 1 procs for 590 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 = -379.211677418 -379.212212774 -379.212212774 Force two-norm initial, final = 0.485819 2.06736e-07 Force max component initial, final = 0.34958 1.55175e-07 Final line search alpha, max atom move = 1 1.55175e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4347 | 4.4347 | 4.4347 | 0.0 | 83.96 Neigh | 0.20227 | 0.20227 | 0.20227 | 0.0 | 3.83 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 3.02 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.02 Other | | 0.4837 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1042043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042043 -379.18507 -379.18507 5.3685519 -209.16502 43.762501 181.50817 -379.18507 0 1042100 -379.18523 -379.18523 0.60412783 -1.9124945 1.6582782 2.0665998 -379.18523 0 1042200 -379.18523 -379.18523 -0.085203598 -0.5824427 0.52217328 -0.19534137 -379.18523 0 1042300 -379.18523 -379.18523 0.041864634 -0.10820208 -0.071204041 0.30500003 -379.18523 0 1042347 -379.18523 -379.18523 -0.00083804064 -0.0065133547 0.00047344435 0.0035257884 -379.18523 0 Loop time of 2.67061 on 1 procs for 304 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 = -379.185067436 -379.185234618 -379.185234618 Force two-norm initial, final = 0.256062 7.83348e-06 Force max component initial, final = 0.184638 5.75015e-06 Final line search alpha, max atom move = 1 5.75015e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2038 | 2.2038 | 2.2038 | 0.0 | 82.52 Neigh | 0.1379 | 0.1379 | 0.1379 | 0.0 | 5.16 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 3.78 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.02 Other | | 0.2271 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1042347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042347 -379.17758 -379.17758 -79.124626 -154.77692 -30.742287 -51.854671 -379.17758 0 1042400 -379.1776 -379.1776 -0.89137634 -0.47080857 -0.7682583 -1.4350622 -379.1776 0 1042500 -379.1776 -379.1776 -1.0270097 -1.1981469 -0.41851454 -1.4643678 -379.1776 0 1042600 -379.1776 -379.1776 0.14326908 0.12026383 0.16869364 0.14084977 -379.1776 0 1042700 -379.1776 -379.1776 -0.0022726287 -0.12147602 -0.024209041 0.13886717 -379.1776 0 1042800 -379.1776 -379.1776 2.5124028e-05 2.7752245e-05 2.5509939e-05 2.2109901e-05 -379.1776 0 1042900 -379.1776 -379.1776 -2.1634176e-07 -1.1250215e-07 -2.2452407e-07 -3.1199906e-07 -379.1776 0 1043000 -379.1776 -379.1776 -4.3875675e-09 2.2708527e-08 -1.1487108e-08 -2.4384122e-08 -379.1776 0 1043011 -379.1776 -379.1776 5.8062858e-09 6.3665278e-09 9.7042881e-09 1.3480416e-09 -379.1776 0 Loop time of 5.65308 on 1 procs for 664 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 = -379.177581594 -379.177599445 -379.177599445 Force two-norm initial, final = 0.147821 1.23628e-11 Force max component initial, final = 0.136629 8.56585e-12 Final line search alpha, max atom move = 1 8.56585e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4704 | 4.4704 | 4.4704 | 0.0 | 79.08 Neigh | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.76 Comm | 0.28579 | 0.28579 | 0.28579 | 0.0 | 5.06 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.31 Other | | 0.8361 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1043011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043011 -379.19023 -379.19023 -142.06056 4.5061599 -60.98348 -369.70437 -379.19023 0 1043100 -379.19044 -379.19044 -1.1954289 3.4982986 0.43044645 -7.5150317 -379.19044 0 1043200 -379.19045 -379.19045 0.11960399 -1.3813814 0.55661202 1.1835814 -379.19045 0 1043300 -379.19046 -379.19046 -0.56087559 -1.6658704 0.56698951 -0.58374586 -379.19046 0 1043400 -379.19046 -379.19046 0.057372984 -0.0012969518 0.30199057 -0.12857467 -379.19046 0 1043500 -379.19046 -379.19046 -0.3485965 -0.51256903 -0.33041731 -0.20280316 -379.19046 0 1043600 -379.19046 -379.19046 0.026954247 0.002598943 -0.0090397087 0.087303506 -379.19046 0 1043700 -379.19046 -379.19046 0.0023455688 0.0050591178 0.0047545595 -0.002776971 -379.19046 0 1043720 -379.19046 -379.19046 4.0254084e-06 0.0024230636 -0.0033294049 0.00091841751 -379.19046 0 Loop time of 6.49871 on 1 procs for 709 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 = -379.190227876 -379.190456046 -379.190456046 Force two-norm initial, final = 0.334328 4.49082e-06 Force max component initial, final = 0.326337 2.93852e-06 Final line search alpha, max atom move = 1 2.93852e-06 Iterations, force evaluations = 709 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4183 | 5.4183 | 5.4183 | 0.0 | 83.37 Neigh | 0.31758 | 0.31758 | 0.31758 | 0.0 | 4.89 Comm | 0.22519 | 0.22519 | 0.22519 | 0.0 | 3.47 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.02 Other | | 0.5358 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043720 -379.22156 -379.22156 -128.96443 226.11508 -131.34848 -481.65991 -379.22156 0 1043800 -379.22201 -379.22201 -3.4956331 -1.895527 -4.6301727 -3.9611995 -379.22201 0 1043900 -379.22203 -379.22203 1.3846028 1.3856248 2.9944538 -0.22627033 -379.22203 0 1044000 -379.22203 -379.22203 -0.2645322 2.1244814 0.33970673 -3.2577847 -379.22203 0 1044100 -379.22203 -379.22203 0.24870931 0.14022194 0.43378708 0.17211889 -379.22203 0 1044200 -379.22203 -379.22203 0.0010974597 0.22007178 -0.032573401 -0.184206 -379.22203 0 1044243 -379.22203 -379.22203 0.0021930461 0.0023595664 0.0088202881 -0.0046007163 -379.22203 0 Loop time of 4.74776 on 1 procs for 523 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 = -379.221560756 -379.222034967 -379.222034967 Force two-norm initial, final = 0.491838 1.69206e-05 Force max component initial, final = 0.425112 7.78433e-06 Final line search alpha, max atom move = 1 7.78433e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0542 | 4.0542 | 4.0542 | 0.0 | 85.39 Neigh | 0.26603 | 0.26603 | 0.26603 | 0.0 | 5.60 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 3.79 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.02 Other | | 0.2463 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044243 -379.26922 -379.26922 -110.71059 302.04692 -187.44213 -446.73656 -379.26922 0 1044300 -379.26987 -379.26987 3.1802283 20.638773 3.3415275 -14.439615 -379.26987 0 1044400 -379.2699 -379.2699 -0.045101928 1.177237 0.56123297 -1.8737757 -379.2699 0 1044500 -379.2699 -379.2699 -1.6620132 1.0176512 -3.3215338 -2.6821569 -379.2699 0 1044600 -379.2699 -379.2699 -9.315093e-05 0.0036195417 0.0019955735 -0.005894568 -379.2699 0 1044689 -379.2699 -379.2699 1.6817215e-05 1.368141e-05 2.0101191e-05 1.6669045e-05 -379.2699 0 Loop time of 4.07133 on 1 procs for 446 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 = -379.269223942 -379.269904416 -379.269904416 Force two-norm initial, final = 0.519653 2.60902e-08 Force max component initial, final = 0.394247 1.77392e-08 Final line search alpha, max atom move = 1 1.77392e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4735 | 3.4735 | 3.4735 | 0.0 | 85.32 Neigh | 0.29443 | 0.29443 | 0.29443 | 0.0 | 7.23 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 4.03 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.1383 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 1044689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044689 -379.33073 -379.33073 -88.829595 477.05006 -197.32534 -546.2135 -379.33073 0 1044700 -379.33157 -379.33157 32.113323 79.18575 -14.100185 31.254405 -379.33157 0 1044800 -379.33178 -379.33178 -5.5908233 -7.0803487 -7.162765 -2.5293562 -379.33178 0 1044900 -379.33179 -379.33179 -0.25014232 -0.33761485 -0.27897442 -0.13383768 -379.33179 0 1045000 -379.33179 -379.33179 0.012578354 0.24788378 -0.0010099277 -0.20913879 -379.33179 0 1045100 -379.33179 -379.33179 -0.0036752179 -0.010371374 -0.009237992 0.0085837125 -379.33179 0 1045200 -379.33179 -379.33179 -0.00042011847 -0.00098084402 -0.00044755755 0.00016804615 -379.33179 0 1045300 -379.33179 -379.33179 -3.1136951e-06 -4.049556e-06 -2.5823083e-06 -2.709221e-06 -379.33179 0 1045330 -379.33179 -379.33179 -1.444767e-06 -1.2671232e-06 -1.3998467e-06 -1.6673312e-06 -379.33179 0 Loop time of 5.82594 on 1 procs for 641 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 = -379.330734073 -379.331786642 -379.331786642 Force two-norm initial, final = 0.681459 2.41003e-09 Force max component initial, final = 0.48199 1.47146e-09 Final line search alpha, max atom move = 1 1.47146e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0489 | 5.0489 | 5.0489 | 0.0 | 86.66 Neigh | 0.37046 | 0.37046 | 0.37046 | 0.0 | 6.36 Comm | 0.07481 | 0.07481 | 0.07481 | 0.0 | 1.28 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.03 Other | | 0.33 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1045330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045330 -379.40166 -379.40166 -177.03851 480.7654 -329.2558 -682.62512 -379.40166 0 1045400 -379.40318 -379.40318 -12.122204 -9.0626948 -17.453968 -9.8499498 -379.40318 0 1045500 -379.40321 -379.40321 2.5852451 2.4375332 0.034629757 5.2835724 -379.40321 0 1045600 -379.40322 -379.40322 -0.16585964 -0.19013115 -0.64862153 0.34117374 -379.40322 0 1045700 -379.40322 -379.40322 0.019238107 0.02899941 0.014796703 0.013918207 -379.40322 0 1045800 -379.40322 -379.40322 0.00077200471 0.00071239116 0.00078645774 0.00081716524 -379.40322 0 1045900 -379.40322 -379.40322 2.0349486e-07 1.229182e-07 2.9941158e-07 1.8815481e-07 -379.40322 0 1045955 -379.40322 -379.40322 -2.1234335e-06 -4.8672372e-06 6.3072399e-07 -2.1337875e-06 -379.40322 0 Loop time of 5.80516 on 1 procs for 625 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 = -379.401660057 -379.403215557 -379.403215557 Force two-norm initial, final = 0.813217 4.74745e-09 Force max component initial, final = 0.602314 4.29289e-09 Final line search alpha, max atom move = 1 4.29289e-09 Iterations, force evaluations = 625 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.655 | 4.655 | 4.655 | 0.0 | 80.19 Neigh | 0.41346 | 0.41346 | 0.41346 | 0.0 | 7.12 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 3.24 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.017661 | 0.017661 | 0.017661 | 0.0 | 0.30 Other | | 0.5306 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1045955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045955 -379.47529 -379.47529 -180.02015 539.62432 -379.39363 -700.29114 -379.47529 0 1046000 -379.47686 -379.47686 -5.9550629 -6.566535 -8.1777123 -3.1209415 -379.47686 0 1046100 -379.47697 -379.47697 -0.082700102 -5.1453295 18.448557 -13.551328 -379.47697 0 1046200 -379.47697 -379.47697 -0.037482624 -0.14257203 -0.19689166 0.22701582 -379.47697 0 1046300 -379.47697 -379.47697 0.0016898693 -0.029845568 0.079953696 -0.04503852 -379.47697 0 1046400 -379.47697 -379.47697 0.00027843048 0.00065698626 -3.2208672e-05 0.00021051384 -379.47697 0 1046500 -379.47697 -379.47697 2.2209448e-07 1.9482927e-07 2.3152457e-07 2.3992959e-07 -379.47697 0 1046557 -379.47697 -379.47697 -5.7407175e-08 -3.6118722e-08 -9.5586635e-08 -4.0516166e-08 -379.47697 0 Loop time of 5.51464 on 1 procs for 602 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 = -379.475289668 -379.476974536 -379.476974536 Force two-norm initial, final = 0.869907 9.95195e-11 Force max component initial, final = 0.617811 8.43325e-11 Final line search alpha, max atom move = 1 8.43325e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5449 | 4.5449 | 4.5449 | 0.0 | 82.42 Neigh | 0.36899 | 0.36899 | 0.36899 | 0.0 | 6.69 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 2.21 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.02 Other | | 0.4775 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1046557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046557 -379.54382 -379.54382 -74.441078 692.22723 -376.74749 -538.80298 -379.54382 0 1046600 -379.54499 -379.54499 124.72172 86.640001 97.877888 189.64728 -379.54499 0 1046700 -379.54509 -379.54509 21.523193 14.685698 13.803224 36.080656 -379.54509 0 1046800 -379.5451 -379.5451 0.35616234 3.2810025 2.4047554 -4.6172709 -379.5451 0 1046900 -379.5451 -379.5451 0.28871084 -0.31755323 -0.23151244 1.4151982 -379.5451 0 1047000 -379.5451 -379.5451 -0.27475934 -0.39877817 -0.10931445 -0.3161854 -379.5451 0 1047100 -379.5451 -379.5451 -0.065505668 -0.092780839 0.020027202 -0.12376337 -379.5451 0 1047200 -379.5451 -379.5451 -0.01020675 -0.014203743 -0.019288541 0.0028720337 -379.5451 0 1047300 -379.5451 -379.5451 -0.00012386671 -8.1886107e-05 -0.00013454653 -0.00015516749 -379.5451 0 1047396 -379.5451 -379.5451 -2.8363941e-07 -1.3386398e-06 -1.1077347e-06 1.5954563e-06 -379.5451 0 Loop time of 8.19217 on 1 procs for 839 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 = -379.543821066 -379.545104286 -379.545104286 Force two-norm initial, final = 0.858957 4.36354e-09 Force max component initial, final = 0.610607 1.40753e-09 Final line search alpha, max atom move = 1 1.40753e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4377 | 6.4377 | 6.4377 | 0.0 | 78.58 Neigh | 1.0194 | 1.0194 | 1.0194 | 0.0 | 12.44 Comm | 0.19245 | 0.19245 | 0.19245 | 0.0 | 2.35 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.02 Other | | 0.5405 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047396 -379.59804 -379.59804 -96.059954 554.27571 -416.4054 -426.05016 -379.59804 0 1047400 -379.5986 -379.5986 207.3536 143.74373 14.025697 464.29138 -379.5986 0 1047500 -379.59888 -379.59888 -12.538295 -30.317987 -38.034865 30.737968 -379.59888 0 1047600 -379.59889 -379.59889 -0.79339413 1.156377 -0.81032926 -2.7262301 -379.59889 0 1047700 -379.59889 -379.59889 0.21694691 0.36879984 0.14151261 0.14052828 -379.59889 0 1047777 -379.59889 -379.59889 0.015639622 0.048597357 0.056076392 -0.057754884 -379.59889 0 Loop time of 4.0552 on 1 procs for 381 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 = -379.598040045 -379.59889367 -379.59889367 Force two-norm initial, final = 0.730711 8.32379e-05 Force max component initial, final = 0.488889 5.09458e-05 Final line search alpha, max atom move = 1 5.09458e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7664 | 2.7664 | 2.7664 | 0.0 | 68.22 Neigh | 0.7445 | 0.7445 | 0.7445 | 0.0 | 18.36 Comm | 0.17001 | 0.17001 | 0.17001 | 0.0 | 4.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.02 Other | | 0.3733 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 166 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047777 -379.62904 -379.62904 -101.98724 476.65639 -461.39455 -321.22356 -379.62904 0 1047800 -379.62941 -379.62941 -25.49184 -69.682448 -25.820653 19.027579 -379.62941 0 1047900 -379.62948 -379.62948 -0.73211538 -0.96961588 -1.2980571 0.071326807 -379.62948 0 1048000 -379.62948 -379.62948 0.37666838 0.42433316 0.27478636 0.43088562 -379.62948 0 1048100 -379.62948 -379.62948 -0.0063754331 0.0029705818 -0.0048563537 -0.017240528 -379.62948 0 1048140 -379.62948 -379.62948 -6.6269366e-05 -0.0026792563 -0.0036300878 0.006110536 -379.62948 0 Loop time of 3.40365 on 1 procs for 363 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 = -379.629042112 -379.629478819 -379.629478819 Force two-norm initial, final = 0.655399 7.87704e-06 Force max component initial, final = 0.420394 5.38948e-06 Final line search alpha, max atom move = 1 5.38948e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.649 | 2.649 | 2.649 | 0.0 | 77.83 Neigh | 0.28679 | 0.28679 | 0.28679 | 0.0 | 8.43 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 3.28 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.3554 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1048140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048140 -379.62841 -379.62841 2.4988447 454.82915 -412.27399 -35.058627 -379.62841 0 1048200 -379.62855 -379.62855 4.0773926 7.0260281 3.888932 1.3172178 -379.62855 0 1048300 -379.62856 -379.62856 -0.58465064 -0.81237511 -0.56140565 -0.38017116 -379.62856 0 1048400 -379.62856 -379.62856 -0.33622521 -0.55870374 -0.28626297 -0.16370892 -379.62856 0 1048500 -379.62856 -379.62856 0.0084063309 0.0087984117 0.0079089079 0.0085116731 -379.62856 0 1048514 -379.62856 -379.62856 0.0067770245 0.0070646784 0.0062411149 0.0070252801 -379.62856 0 Loop time of 3.32041 on 1 procs for 374 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 = -379.628414229 -379.628560093 -379.628560093 Force two-norm initial, final = 0.543073 1.03902e-05 Force max component initial, final = 0.401112 6.22871e-06 Final line search alpha, max atom move = 1 6.22871e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6755 | 2.6755 | 2.6755 | 0.0 | 80.58 Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 5.53 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 4.13 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.017085 | 0.017085 | 0.017085 | 0.0 | 0.51 Other | | 0.3067 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1048514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048514 -379.59114 -379.59114 91.799441 293.62645 -393.56172 375.3336 -379.59114 0 1048600 -379.59166 -379.59166 3.3424832 5.3418675 -3.4979238 8.1835059 -379.59166 0 1048700 -379.59167 -379.59167 1.8525198 3.6767189 1.6273917 0.25344865 -379.59167 0 1048800 -379.59167 -379.59167 -0.24241669 -0.37552919 -0.21986335 -0.13185755 -379.59167 0 1048900 -379.59167 -379.59167 -0.00032432137 0.020100573 -0.0084234995 -0.012650037 -379.59167 0 1049000 -379.59167 -379.59167 0.00020985672 0.00061874646 0.00015108222 -0.00014025851 -379.59167 0 1049100 -379.59167 -379.59167 1.0189983e-06 8.9714331e-07 9.3454772e-07 1.2253039e-06 -379.59167 0 1049196 -379.59167 -379.59167 -1.5398557e-08 -4.6677606e-08 -1.1421074e-09 1.6240419e-09 -379.59167 0 Loop time of 6.14259 on 1 procs for 682 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 = -379.59113728 -379.591667702 -379.591667702 Force two-norm initial, final = 0.554616 7.48267e-11 Force max component initial, final = 0.347081 4.11617e-11 Final line search alpha, max atom move = 1 4.11617e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.912 | 4.912 | 4.912 | 0.0 | 79.97 Neigh | 0.35953 | 0.35953 | 0.35953 | 0.0 | 5.85 Comm | 0.29162 | 0.29162 | 0.29162 | 0.0 | 4.75 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.02 Other | | 0.5777 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1049196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049196 -379.51719 -379.51719 205.48197 150.37921 -256.8768 722.94348 -379.51719 0 1049200 -379.51814 -379.51814 -582.47855 -707.18909 -533.01956 -507.227 -379.51814 0 1049300 -379.51888 -379.51888 17.456293 28.608289 5.6426174 18.117974 -379.51888 0 1049400 -379.51889 -379.51889 -1.0805423 -3.7343007 -3.9549719 4.4476456 -379.51889 0 1049500 -379.51889 -379.51889 0.49101146 0.042157664 0.23330029 1.1975764 -379.51889 0 1049600 -379.51889 -379.51889 0.1401664 0.21401329 -0.1843194 0.39080531 -379.51889 0 1049700 -379.51889 -379.51889 0.002834039 0.003464267 0.0045013384 0.00053651147 -379.51889 0 1049785 -379.51889 -379.51889 -0.00081202645 -0.00077538995 0.00053412316 -0.0021948126 -379.51889 0 Loop time of 5.38597 on 1 procs for 589 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 = -379.517191324 -379.518887179 -379.518887179 Force two-norm initial, final = 0.718272 2.12804e-06 Force max component initial, final = 0.637606 1.93555e-06 Final line search alpha, max atom move = 1 1.93555e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4915 | 4.4915 | 4.4915 | 0.0 | 83.39 Neigh | 0.38857 | 0.38857 | 0.38857 | 0.0 | 7.21 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 2.23 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.02 Other | | 0.3842 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1049785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049785 -379.40971 -379.40971 198.01413 -79.045735 -299.60464 972.69277 -379.40971 0 1049800 -379.4122 -379.4122 248.75902 382.42212 156.34733 207.50761 -379.4122 0 1049900 -379.41287 -379.41287 -17.82333 -17.934503 -24.773936 -10.761552 -379.41287 0 1050000 -379.4129 -379.4129 0.80326822 -0.02450543 -1.0943614 3.5286715 -379.4129 0 1050100 -379.4129 -379.4129 -2.0567784 -4.2242548 -1.7976909 -0.14838931 -379.4129 0 1050200 -379.4129 -379.4129 0.31921071 0.0011863829 -0.094475086 1.0509208 -379.4129 0 1050300 -379.4129 -379.4129 0.0029562274 0.033620568 -0.025770164 0.0010182777 -379.4129 0 1050400 -379.4129 -379.4129 0.003041967 0.0067874774 0.01103497 -0.0086965468 -379.4129 0 1050456 -379.4129 -379.4129 0.00050518524 -0.002602773 0.010302703 -0.0061843744 -379.4129 0 Loop time of 6.43492 on 1 procs for 671 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 = -379.409712541 -379.412899124 -379.412899124 Force two-norm initial, final = 0.944318 1.12667e-05 Force max component initial, final = 0.85801 9.09037e-06 Final line search alpha, max atom move = 1 9.09037e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.127 | 5.127 | 5.127 | 0.0 | 79.68 Neigh | 0.64436 | 0.64436 | 0.64436 | 0.0 | 10.01 Comm | 0.1776 | 0.1776 | 0.1776 | 0.0 | 2.76 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.28 Other | | 0.4679 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 154 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 : 1050456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050456 -379.27465 -379.27465 254.2596 -234.86256 -239.34305 1236.9844 -379.27465 0 1050500 -379.27928 -379.27928 128.06888 89.451619 -30.325209 325.08023 -379.27928 0 1050600 -379.27958 -379.27958 -44.857863 -70.092776 -45.896386 -18.584426 -379.27958 0 1050700 -379.2796 -379.2796 -0.3553146 1.1289651 2.1005864 -4.2954953 -379.2796 0 1050800 -379.2796 -379.2796 -1.94393 -2.6531932 -1.846751 -1.3318457 -379.2796 0 1050900 -379.2796 -379.2796 0.0084040012 0.002975861 0.079601126 -0.057364983 -379.2796 0 1051000 -379.2796 -379.2796 0.00085787456 0.0084937751 -0.0012869417 -0.0046332097 -379.2796 0 1051100 -379.2796 -379.2796 1.0366951e-05 -1.5030007e-05 9.2721233e-05 -4.6590372e-05 -379.2796 0 1051200 -379.2796 -379.2796 4.4505462e-08 -8.7239194e-07 -1.9191141e-06 2.9250224e-06 -379.2796 0 1051274 -379.2796 -379.2796 -1.2762226e-08 2.6872255e-09 -3.8152467e-08 -2.8214371e-09 -379.2796 0 Loop time of 7.64526 on 1 procs for 818 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 = -379.274652933 -379.279599668 -379.279599668 Force two-norm initial, final = 1.18576 4.25103e-11 Force max component initial, final = 1.09131 3.36682e-11 Final line search alpha, max atom move = 1 3.36682e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0733 | 6.0733 | 6.0733 | 0.0 | 79.44 Neigh | 0.62349 | 0.62349 | 0.62349 | 0.0 | 8.16 Comm | 0.20568 | 0.20568 | 0.20568 | 0.0 | 2.69 Output | 0.016615 | 0.016615 | 0.016615 | 0.0 | 0.22 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.02 Other | | 0.7244 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 152 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 : 1051274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051274 -379.12247 -379.12247 363.35961 -338.41919 -181.77547 1610.2735 -379.12247 0 1051300 -379.12883 -379.12883 -49.057194 -1.3005782 -310.09118 164.22018 -379.12883 0 1051400 -379.1294 -379.1294 46.569261 47.188532 57.196652 35.322599 -379.1294 0 1051500 -379.12948 -379.12948 -1.9390096 -1.8566605 -2.2427836 -1.7175849 -379.12948 0 1051600 -379.12948 -379.12948 -1.2679086 -0.85905329 -1.3214103 -1.6232623 -379.12948 0 1051700 -379.12948 -379.12948 -0.61442871 -0.79826802 -0.78345866 -0.26155946 -379.12948 0 1051800 -379.12948 -379.12948 0.026600296 0.065607872 0.0031473833 0.011045634 -379.12948 0 1051900 -379.12948 -379.12948 -0.0013301627 -0.06474655 0.046217931 0.014538131 -379.12948 0 1051984 -379.12948 -379.12948 1.0840512e-05 -0.00071846848 -0.0002342935 0.00098528351 -379.12948 0 Loop time of 6.83868 on 1 procs for 710 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.122468314 -379.129480268 -379.129480268 Force two-norm initial, final = 1.51797 3.1762e-06 Force max component initial, final = 1.42094 8.69236e-07 Final line search alpha, max atom move = 1 8.69236e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2162 | 5.2162 | 5.2162 | 0.0 | 76.27 Neigh | 0.87328 | 0.87328 | 0.87328 | 0.0 | 12.77 Comm | 0.22055 | 0.22055 | 0.22055 | 0.0 | 3.23 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.02 Other | | 0.5267 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 160 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 : 1051984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051984 -378.96536 -378.96536 426.30741 -344.20149 -131.05053 1754.1743 -378.96536 0 1052000 -378.97195 -378.97195 -298.84919 -631.34781 -158.98523 -106.21453 -378.97195 0 1052100 -378.97319 -378.97319 9.3673577 4.411457 16.213562 7.4770539 -378.97319 0 1052200 -378.97328 -378.97328 0.53233473 0.95677821 0.52346104 0.11676495 -378.97328 0 1052300 -378.97329 -378.97329 -0.37578901 0.15519683 -0.77543885 -0.50712501 -378.97329 0 1052400 -378.97329 -378.97329 0.068105887 0.45862032 0.24331362 -0.49761629 -378.97329 0 1052500 -378.97329 -378.97329 0.057430837 -0.15148444 0.14162052 0.18215643 -378.97329 0 1052600 -378.97329 -378.97329 0.0068012354 0.0068622642 0.0065305053 0.0070109367 -378.97329 0 1052700 -378.97329 -378.97329 -4.9859292e-06 -0.00014443658 0.00013619661 -6.7178164e-06 -378.97329 0 1052754 -378.97329 -378.97329 1.8410644e-05 1.642176e-05 1.6026742e-05 2.278343e-05 -378.97329 0 Loop time of 7.23624 on 1 procs for 770 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 = -378.965361492 -378.973291189 -378.973291189 Force two-norm initial, final = 1.6416 2.9263e-08 Force max component initial, final = 1.54839 2.01071e-08 Final line search alpha, max atom move = 1 2.01071e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6814 | 5.6814 | 5.6814 | 0.0 | 78.51 Neigh | 0.66599 | 0.66599 | 0.66599 | 0.0 | 9.20 Comm | 0.26612 | 0.26612 | 0.26612 | 0.0 | 3.68 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.034368 | 0.034368 | 0.034368 | 0.0 | 0.47 Other | | 0.5881 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 149 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 : 1052754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052754 -378.81314 -378.81314 349.18076 -412.87802 -93.29545 1553.7157 -378.81314 0 1052800 -378.81978 -378.81978 94.414324 102.03776 137.80823 43.396988 -378.81978 0 1052900 -378.8201 -378.8201 39.563628 50.933636 29.847146 37.910102 -378.8201 0 1053000 -378.82016 -378.82016 -0.47162367 -12.473137 0.079335844 10.97893 -378.82016 0 1053100 -378.82016 -378.82016 0.98440093 0.80596193 1.2737251 0.87351575 -378.82016 0 1053200 -378.82016 -378.82016 0.023005567 -0.0076103884 0.0088373007 0.06778979 -378.82016 0 1053286 -378.82016 -378.82016 0.0001937447 0.000341089 0.0001835114 5.6633708e-05 -378.82016 0 Loop time of 5.30045 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.813143711 -378.820164927 -378.820164927 Force two-norm initial, final = 1.48464 3.47425e-07 Force max component initial, final = 1.37199 3.01363e-07 Final line search alpha, max atom move = 1 3.01363e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0906 | 4.0906 | 4.0906 | 0.0 | 77.17 Neigh | 0.76763 | 0.76763 | 0.76763 | 0.0 | 14.48 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 2.10 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.02 Other | | 0.3295 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053286 -378.86849 -378.86849 -94.386063 5.0136882 159.10248 -447.27436 -378.86849 0 1053300 -378.86898 -378.86898 -90.927666 -49.784086 -157.5443 -65.454616 -378.86898 0 1053400 -378.8691 -378.8691 -3.3960794 -13.180364 -12.874139 15.866265 -378.8691 0 1053500 -378.8691 -378.8691 -0.52174564 -0.75839043 -0.32657754 -0.48026896 -378.8691 0 1053600 -378.8691 -378.8691 -0.01122083 -0.0099743577 -0.011199863 -0.012488269 -378.8691 0 1053626 -378.8691 -378.8691 0.014612984 0.021270249 0.013966568 0.0086021348 -378.8691 0 Loop time of 3.15676 on 1 procs for 340 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 = -378.868486383 -378.869103672 -378.869103672 Force two-norm initial, final = 0.437209 2.43627e-05 Force max component initial, final = 0.395096 1.87873e-05 Final line search alpha, max atom move = 1 1.87873e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4942 | 2.4942 | 2.4942 | 0.0 | 79.01 Neigh | 0.16437 | 0.16437 | 0.16437 | 0.0 | 5.21 Comm | 0.18985 | 0.18985 | 0.18985 | 0.0 | 6.01 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.3073 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1053626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053626 -378.72262 -378.72262 301.75188 -452.53147 -32.503633 1390.2908 -378.72262 0 1053700 -378.72823 -378.72823 -62.73715 -65.86161 -26.139074 -96.210766 -378.72823 0 1053800 -378.72831 -378.72831 1.2186067 0.80084139 0.73961706 2.1153617 -378.72831 0 1053900 -378.72831 -378.72831 2.2911113 2.2109374 0.81690965 3.8454869 -378.72831 0 1054000 -378.72831 -378.72831 -0.7649277 -1.12678 -0.57090447 -0.5970986 -378.72831 0 1054100 -378.72831 -378.72831 0.024030348 -0.11227961 0.15198204 0.032388615 -378.72831 0 1054200 -378.72831 -378.72831 0.0010304674 0.00072996293 0.001546348 0.00081509122 -378.72831 0 1054300 -378.72831 -378.72831 3.6866172e-06 4.5085337e-06 9.0148148e-06 -2.4634969e-06 -378.72831 0 1054400 -378.72831 -378.72831 -2.8429455e-08 1.4538549e-06 2.3407843e-07 -1.7732217e-06 -378.72831 0 1054500 -378.72831 -378.72831 -7.7193508e-10 -1.5370282e-09 1.1864085e-09 -1.9651856e-09 -378.72831 0 1054543 -378.72831 -378.72831 2.0513619e-09 5.636916e-10 4.529293e-10 5.1374647e-09 -378.72831 0 Loop time of 8.33171 on 1 procs for 917 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 = -378.722621261 -378.728311847 -378.728311847 Force two-norm initial, final = 1.34926 7.96656e-12 Force max component initial, final = 1.22799 4.53707e-12 Final line search alpha, max atom move = 1 4.53707e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4803 | 6.4803 | 6.4803 | 0.0 | 77.78 Neigh | 0.46159 | 0.46159 | 0.46159 | 0.0 | 5.54 Comm | 0.39028 | 0.39028 | 0.39028 | 0.0 | 4.68 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.034782 | 0.034782 | 0.034782 | 0.0 | 0.42 Other | | 0.9644 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1054543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054543 -378.59529 -378.59529 278.62393 -434.78827 -12.902167 1283.5622 -378.59529 0 1054600 -378.59982 -378.59982 -15.0683 27.18731 9.1391386 -81.531348 -378.59982 0 1054700 -378.60002 -378.60002 9.8148711 12.289286 8.5259761 8.6293512 -378.60002 0 1054800 -378.60003 -378.60003 -1.1661443 -2.8234827 -0.15744834 -0.51750191 -378.60003 0 1054900 -378.60003 -378.60003 0.0056293972 -0.037432948 -0.062054435 0.11637557 -378.60003 0 1055000 -378.60003 -378.60003 0.0092003553 -0.0032814743 -0.049007952 0.079890492 -378.60003 0 1055100 -378.60003 -378.60003 0.00010925939 0.00021988534 0.00012380713 -1.5914308e-05 -378.60003 0 1055130 -378.60003 -378.60003 -0.00066558052 -0.00061513202 0.00069784435 -0.0020794539 -378.60003 0 Loop time of 5.56651 on 1 procs for 587 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 = -378.595287402 -378.600030221 -378.600030221 Force two-norm initial, final = 1.24914 2.01999e-06 Force max component initial, final = 1.13404 1.83699e-06 Final line search alpha, max atom move = 1 1.83699e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3192 | 4.3192 | 4.3192 | 0.0 | 77.59 Neigh | 0.61482 | 0.61482 | 0.61482 | 0.0 | 11.04 Comm | 0.23625 | 0.23625 | 0.23625 | 0.0 | 4.24 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.34 Other | | 0.3773 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 1055130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055130 -378.48462 -378.48462 247.38201 -382.89651 -2.5361518 1127.5787 -378.48462 0 1055200 -378.48809 -378.48809 89.933583 151.04433 -10.365622 129.12204 -378.48809 0 1055300 -378.4883 -378.4883 0.99577108 -4.5267353 1.8056672 5.7083813 -378.4883 0 1055400 -378.4883 -378.4883 -0.85787084 0.28264893 -1.3593131 -1.4969483 -378.4883 0 1055500 -378.4883 -378.4883 -0.90465543 0.51048023 -1.8882051 -1.3362415 -378.4883 0 1055600 -378.4883 -378.4883 -0.10301258 -0.31059196 0.19833412 -0.19677989 -378.4883 0 1055700 -378.4883 -378.4883 0.047512117 -0.28108266 -0.026696185 0.4503152 -378.4883 0 1055800 -378.4883 -378.4883 0.035167701 -0.031447618 0.16285638 -0.025905665 -378.4883 0 1055900 -378.4883 -378.4883 0.0011204038 -0.00078062557 0.0043129575 -0.00017112059 -378.4883 0 1055997 -378.4883 -378.4883 -0.00016722262 -0.00012630933 0.0013336779 -0.0017090365 -378.4883 0 Loop time of 8.10769 on 1 procs for 867 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 = -378.484623021 -378.488301937 -378.488301937 Force two-norm initial, final = 1.0968 3.16679e-06 Force max component initial, final = 0.996483 1.51019e-06 Final line search alpha, max atom move = 1 1.51019e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2417 | 6.2417 | 6.2417 | 0.0 | 76.99 Neigh | 0.7241 | 0.7241 | 0.7241 | 0.0 | 8.93 Comm | 0.30689 | 0.30689 | 0.30689 | 0.0 | 3.79 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.018227 | 0.018227 | 0.018227 | 0.0 | 0.22 Other | | 0.8164 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 153 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 : 1055997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055997 -378.39446 -378.39446 278.12648 -308.83866 71.435558 1071.7825 -378.39446 0 1056000 -378.39472 -378.39472 545.14064 1005.3554 563.70932 66.357238 -378.39472 0 1056100 -378.39729 -378.39729 -2.9320438 15.027229 -50.668902 26.845542 -378.39729 0 1056200 -378.39737 -378.39737 1.878104 4.1885932 1.5881409 -0.1424221 -378.39737 0 1056300 -378.39737 -378.39737 2.3321804 0.61803612 3.2081855 3.1703195 -378.39737 0 1056400 -378.39738 -378.39738 -0.25181186 -0.23393391 -0.1304175 -0.39108415 -378.39738 0 1056500 -378.39738 -378.39738 -0.060392319 -0.26445143 -0.14778564 0.23106011 -378.39738 0 1056590 -378.39738 -378.39738 0.0065615569 0.005958928 0.0080948116 0.0056309312 -378.39738 0 Loop time of 5.75495 on 1 procs for 593 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 = -378.39445704 -378.397376226 -378.397376226 Force two-norm initial, final = 1.02195 1.0719e-05 Force max component initial, final = 0.947415 7.15719e-06 Final line search alpha, max atom move = 1 7.15719e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6275 | 4.6275 | 4.6275 | 0.0 | 80.41 Neigh | 0.6742 | 0.6742 | 0.6742 | 0.0 | 11.72 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 2.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.02 Other | | 0.3266 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 150 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 : 1056590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056590 -378.32745 -378.32745 161.39205 -232.77656 129.33926 587.61344 -378.32745 0 1056600 -378.32841 -378.32841 177.88555 152.70407 160.49557 220.45701 -378.32841 0 1056700 -378.32887 -378.32887 18.470857 28.302214 10.790756 16.319601 -378.32887 0 1056800 -378.32888 -378.32888 -0.33706747 -0.15980349 -0.89080782 0.039408904 -378.32888 0 1056900 -378.32888 -378.32888 0.10652487 0.35300205 0.15228257 -0.18571002 -378.32888 0 1057000 -378.32888 -378.32888 0.0073967689 -0.015375206 -0.00030684126 0.037872353 -378.32888 0 1057100 -378.32888 -378.32888 0.0015221636 -0.0011799767 0.0099027115 -0.0041562439 -378.32888 0 1057200 -378.32888 -378.32888 1.6465964e-05 5.5018316e-05 0.00011228152 -0.00011790194 -378.32888 0 1057300 -378.32888 -378.32888 -1.0646965e-07 2.1342432e-07 -2.6835879e-06 2.1507546e-06 -378.32888 0 1057343 -378.32888 -378.32888 4.078035e-07 1.2993394e-06 1.180113e-07 -1.9394025e-07 -378.32888 0 Loop time of 6.88185 on 1 procs for 753 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 = -378.327449636 -378.328881718 -378.328881718 Force two-norm initial, final = 0.601003 1.6614e-09 Force max component initial, final = 0.51959 1.14926e-09 Final line search alpha, max atom move = 1 1.14926e-09 Iterations, force evaluations = 753 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4085 | 5.4085 | 5.4085 | 0.0 | 78.59 Neigh | 0.57314 | 0.57314 | 0.57314 | 0.0 | 8.33 Comm | 0.31097 | 0.31097 | 0.31097 | 0.0 | 4.52 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.02 Other | | 0.5872 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1057343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057343 -378.28289 -378.28289 44.248473 -193.49407 0.88366733 325.35582 -378.28289 0 1057400 -378.28339 -378.28339 6.438471 6.2780843 5.8734608 7.1638679 -378.28339 0 1057500 -378.2834 -378.2834 -1.2107767 -2.2434329 1.7982023 -3.1870996 -378.2834 0 1057600 -378.2834 -378.2834 -0.98695315 -1.2106356 -0.78438897 -0.96583492 -378.2834 0 1057700 -378.2834 -378.2834 0.00096975368 0.037870823 0.026559412 -0.061520974 -378.2834 0 1057800 -378.2834 -378.2834 0.012365197 0.021584531 0.0029763731 0.012534687 -378.2834 0 1057900 -378.2834 -378.2834 2.2127467e-05 -4.7707252e-05 1.293162e-05 0.00010115803 -378.2834 0 1058000 -378.2834 -378.2834 3.646024e-07 9.7310891e-07 5.485527e-07 -4.2785441e-07 -378.2834 0 1058100 -378.2834 -378.2834 -8.7793598e-08 -1.0632109e-07 -5.7384695e-08 -9.9675011e-08 -378.2834 0 1058182 -378.2834 -378.2834 6.4865028e-09 6.5517474e-09 6.8492904e-09 6.0584706e-09 -378.2834 0 Loop time of 7.37595 on 1 procs for 839 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 = -378.28289434 -378.283404379 -378.283404379 Force two-norm initial, final = 0.355088 1.18134e-11 Force max component initial, final = 0.287748 6.0577e-12 Final line search alpha, max atom move = 1 6.0577e-12 Iterations, force evaluations = 839 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0914 | 6.0914 | 6.0914 | 0.0 | 82.59 Neigh | 0.16008 | 0.16008 | 0.16008 | 0.0 | 2.17 Comm | 0.3409 | 0.3409 | 0.3409 | 0.0 | 4.62 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Modify | 0.0019562 | 0.0019562 | 0.0019562 | 0.0 | 0.03 Other | | 0.7812 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1058182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058182 -378.26155 -378.26155 68.556789 -40.844194 38.884093 207.63047 -378.26155 0 1058200 -378.26167 -378.26167 8.7084043 7.248727 12.482477 6.3940093 -378.26167 0 1058300 -378.26169 -378.26169 -1.3996658 3.5794527 1.8482849 -9.626735 -378.26169 0 1058400 -378.26169 -378.26169 0.53106147 0.25959593 0.68034474 0.65324374 -378.26169 0 1058493 -378.26169 -378.26169 -0.014818848 -0.028284802 0.018899552 -0.035071292 -378.26169 0 Loop time of 2.83192 on 1 procs for 311 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 = -378.261551315 -378.261694196 -378.261694196 Force two-norm initial, final = 0.200022 4.34765e-05 Force max component initial, final = 0.183641 3.10194e-05 Final line search alpha, max atom move = 1 3.10194e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5636 | 2.5636 | 2.5636 | 0.0 | 90.52 Neigh | 0.14741 | 0.14741 | 0.14741 | 0.0 | 5.21 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 0.71 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.03 Other | | 0.09983 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1058493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058493 -378.26457 -378.26457 -3.9094578 61.560692 36.602844 -109.89191 -378.26457 0 1058500 -378.26458 -378.26458 24.779603 16.941302 31.009912 26.387597 -378.26458 0 1058600 -378.26459 -378.26459 -1.6828774 -3.2369502 -0.59276861 -1.2189133 -378.26459 0 1058700 -378.26459 -378.26459 -0.57665146 -0.66773675 -0.17126009 -0.89095753 -378.26459 0 1058800 -378.26459 -378.26459 0.0084752568 0.049119978 0.02282805 -0.046522257 -378.26459 0 1058900 -378.26459 -378.26459 -0.0025032592 -0.0027290198 -0.0029354045 -0.0018453532 -378.26459 0 1058934 -378.26459 -378.26459 -7.4917678e-05 -0.00032095676 -0.00059323565 0.00068943937 -378.26459 0 Loop time of 3.85086 on 1 procs for 441 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 = -378.264565022 -378.26459122 -378.26459122 Force two-norm initial, final = 0.118544 8.5918e-07 Force max component initial, final = 0.097201 6.0984e-07 Final line search alpha, max atom move = 1 6.0984e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2069 | 3.2069 | 3.2069 | 0.0 | 83.28 Neigh | 0.088874 | 0.088874 | 0.088874 | 0.0 | 2.31 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 2.90 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.03 Other | | 0.4422 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1058934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058934 -378.29168 -378.29168 -122.71711 49.504855 -4.4607333 -413.19545 -378.29168 0 1059000 -378.29202 -378.29202 -13.719573 -34.401726 -17.711031 10.954039 -378.29202 0 1059100 -378.29204 -378.29204 0.1762501 -0.90817733 3.8077227 -2.3707951 -378.29204 0 1059200 -378.29204 -378.29204 -0.097066701 -1.5546447 0.26535423 0.99809035 -378.29204 0 1059300 -378.29204 -378.29204 0.30445208 -1.5733755 0.90469881 1.5820329 -378.29204 0 1059400 -378.29204 -378.29204 -0.0026922635 0.0014795884 -0.0032969829 -0.0062593961 -378.29204 0 1059407 -378.29204 -378.29204 0.002658496 0.0012767109 -0.012710986 0.019409763 -378.29204 0 Loop time of 4.28409 on 1 procs for 473 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 = -378.291676064 -378.292041986 -378.292041986 Force two-norm initial, final = 0.37781 2.41222e-05 Force max component initial, final = 0.365475 1.71683e-05 Final line search alpha, max atom move = 1 1.71683e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.592 | 3.592 | 3.592 | 0.0 | 83.85 Neigh | 0.31788 | 0.31788 | 0.31788 | 0.0 | 7.42 Comm | 0.11626 | 0.11626 | 0.11626 | 0.0 | 2.71 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.02 Other | | 0.2567 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 1059407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059407 -378.34285 -378.34285 -122.07855 198.92138 -35.325613 -529.83143 -378.34285 0 1059500 -378.34367 -378.34367 4.0926914 3.1723907 2.2351434 6.8705402 -378.34367 0 1059600 -378.34367 -378.34367 -0.26395685 -0.2346668 -0.13477137 -0.42243238 -378.34367 0 1059700 -378.34368 -378.34368 0.082515448 0.14800832 -0.64564801 0.74518603 -378.34368 0 1059800 -378.34368 -378.34368 -0.0021492482 -0.013501718 -0.086802546 0.093856519 -378.34368 0 1059900 -378.34368 -378.34368 3.4967852e-06 0.0001273841 0.00020308635 -0.00031998009 -378.34368 0 1060000 -378.34368 -378.34368 -2.6143227e-07 2.0105253e-07 -4.1440875e-07 -5.7094059e-07 -378.34368 0 1060063 -378.34368 -378.34368 6.6068483e-08 4.9157989e-07 -2.6064162e-07 -3.2732821e-08 -378.34368 0 Loop time of 5.87808 on 1 procs for 656 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 = -378.342846414 -378.343675055 -378.343675055 Force two-norm initial, final = 0.521906 5.62077e-10 Force max component initial, final = 0.468588 4.3467e-10 Final line search alpha, max atom move = 1 4.3467e-10 Iterations, force evaluations = 656 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7915 | 4.7915 | 4.7915 | 0.0 | 81.51 Neigh | 0.36788 | 0.36788 | 0.36788 | 0.0 | 6.26 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 2.96 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.02 Other | | 0.5433 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 1060063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060063 -378.41801 -378.41801 -193.07889 210.15546 -27.75804 -761.63409 -378.41801 0 1060100 -378.41962 -378.41962 -6.1821543 -34.398167 -38.091447 53.943151 -378.41962 0 1060200 -378.41975 -378.41975 -8.7078857 -12.072142 -21.451427 7.3999125 -378.41975 0 1060300 -378.41976 -378.41976 0.79731065 -3.2110073 3.0659547 2.5369845 -378.41976 0 1060400 -378.41976 -378.41976 0.018395541 0.051143812 -0.1182814 0.12232421 -378.41976 0 1060500 -378.41976 -378.41976 0.041580966 -0.030693326 0.092880179 0.062556044 -378.41976 0 1060512 -378.41976 -378.41976 0.0018364328 -0.0064782098 0.025109322 -0.013121814 -378.41976 0 Loop time of 4.36123 on 1 procs for 449 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 = -378.418011664 -378.419763359 -378.419763359 Force two-norm initial, final = 0.728822 3.05404e-05 Force max component initial, final = 0.673514 2.22002e-05 Final line search alpha, max atom move = 1 2.22002e-05 Iterations, force evaluations = 449 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7738 | 2.7738 | 2.7738 | 0.0 | 63.60 Neigh | 0.45685 | 0.45685 | 0.45685 | 0.0 | 10.48 Comm | 0.41514 | 0.41514 | 0.41514 | 0.0 | 9.52 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.41 Other | | 0.6973 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 116 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 : 1060512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060512 -378.51635 -378.51635 -166.44011 332.09397 64.597202 -896.01149 -378.51635 0 1060600 -378.51889 -378.51889 -19.893088 2.1486239 -32.767536 -29.060353 -378.51889 0 1060700 -378.51897 -378.51897 1.7270665 1.3197386 2.1282638 1.733197 -378.51897 0 1060800 -378.51898 -378.51898 -0.17129773 0.25196729 -0.87890997 0.11304948 -378.51898 0 1060900 -378.51898 -378.51898 0.040393281 0.033999677 0.046335712 0.040844454 -378.51898 0 1061000 -378.51898 -378.51898 0.00046444346 0.00051264936 0.00052498061 0.00035570041 -378.51898 0 1061100 -378.51898 -378.51898 2.5384218e-06 3.8585865e-06 1.5152998e-06 2.2413789e-06 -378.51898 0 1061130 -378.51898 -378.51898 -1.4727628e-06 -1.7435978e-06 -1.2622691e-06 -1.4124214e-06 -378.51898 0 Loop time of 5.79661 on 1 procs for 618 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 = -378.516352026 -378.518976622 -378.518976622 Force two-norm initial, final = 0.884505 3.50621e-09 Force max component initial, final = 0.79215 1.54095e-09 Final line search alpha, max atom move = 1 1.54095e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5161 | 4.5161 | 4.5161 | 0.0 | 77.91 Neigh | 0.50718 | 0.50718 | 0.50718 | 0.0 | 8.75 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 3.00 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.02 Other | | 0.5981 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 110 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 : 1061130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061130 -378.63525 -378.63525 -252.81185 307.61724 63.195976 -1129.2488 -378.63525 0 1061200 -378.63899 -378.63899 15.720438 -13.040096 7.9552297 52.24618 -378.63899 0 1061300 -378.63909 -378.63909 0.75067531 5.0383999 -4.3716826 1.5853086 -378.63909 0 1061400 -378.6391 -378.6391 1.1210901 0.6044309 0.95667661 1.8021628 -378.6391 0 1061500 -378.6391 -378.6391 -0.72960534 -0.10360595 -1.1291662 -0.95604391 -378.6391 0 1061600 -378.6391 -378.6391 -0.22903803 -0.35336111 -0.065261446 -0.26849153 -378.6391 0 1061700 -378.6391 -378.6391 -0.14174994 -0.044330658 -0.24367344 -0.13724573 -378.6391 0 1061724 -378.6391 -378.6391 -0.047480122 -0.072284727 -0.045712665 -0.024442975 -378.6391 0 Loop time of 5.60407 on 1 procs for 594 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.635245859 -378.639098139 -378.639098139 Force two-norm initial, final = 1.08058 0.000109957 Force max component initial, final = 0.998137 6.38678e-05 Final line search alpha, max atom move = 1 6.38678e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3598 | 4.3598 | 4.3598 | 0.0 | 77.80 Neigh | 0.51664 | 0.51664 | 0.51664 | 0.0 | 9.22 Comm | 0.15742 | 0.15742 | 0.15742 | 0.0 | 2.81 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.033767 | 0.033767 | 0.033767 | 0.0 | 0.60 Other | | 0.5362 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 1061724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061724 -378.77001 -378.77001 -303.26779 345.64425 8.0828886 -1263.5305 -378.77001 0 1061800 -378.77478 -378.77478 55.535014 38.771853 63.42695 64.40624 -378.77478 0 1061900 -378.77496 -378.77496 6.734731 12.173533 -0.3986586 8.4293185 -378.77496 0 1062000 -378.77497 -378.77497 3.2560112 4.4433814 -0.58912417 5.9137763 -378.77497 0 1062100 -378.77497 -378.77497 0.0058129842 -0.18706269 0.64000845 -0.43550681 -378.77497 0 1062200 -378.77497 -378.77497 0.20002374 0.47559241 0.23033969 -0.10586089 -378.77497 0 1062300 -378.77497 -378.77497 0.040559581 0.01893228 0.039154367 0.063592096 -378.77497 0 1062351 -378.77497 -378.77497 0.0035339585 0.0055198337 0.0036873933 0.0013946485 -378.77497 0 Loop time of 6.20477 on 1 procs for 627 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 = -378.770013578 -378.774974117 -378.774974117 Force two-norm initial, final = 1.20845 6.1137e-06 Force max component initial, final = 1.11655 4.87548e-06 Final line search alpha, max atom move = 1 4.87548e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7223 | 4.7223 | 4.7223 | 0.0 | 76.11 Neigh | 0.78185 | 0.78185 | 0.78185 | 0.0 | 12.60 Comm | 0.23497 | 0.23497 | 0.23497 | 0.0 | 3.79 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.017619 | 0.017619 | 0.017619 | 0.0 | 0.28 Other | | 0.4478 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 187 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062351 -378.91586 -378.91586 -272.66735 468.25583 38.108999 -1324.3669 -378.91586 0 1062400 -378.9211 -378.9211 84.040362 140.5335 -2.3983409 113.98593 -378.9211 0 1062500 -378.92147 -378.92147 1.9256938 6.6582914 5.3144499 -6.1956597 -378.92147 0 1062600 -378.92149 -378.92149 -1.8797098 -6.4178789 1.0061729 -0.22742334 -378.92149 0 1062700 -378.92149 -378.92149 -0.22167103 -1.4259906 1.3129707 -0.55199321 -378.92149 0 1062800 -378.92149 -378.92149 -0.00094630137 -0.0051169469 -0.0002955374 0.0025735802 -378.92149 0 1062895 -378.92149 -378.92149 0.00035826315 0.00022364284 0.00037501663 0.00047612999 -378.92149 0 Loop time of 5.49204 on 1 procs for 544 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.915857099 -378.921486292 -378.921486292 Force two-norm initial, final = 1.29463 8.56174e-07 Force max component initial, final = 1.16997 4.20692e-07 Final line search alpha, max atom move = 1 4.20692e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7897 | 3.7897 | 3.7897 | 0.0 | 69.00 Neigh | 0.86662 | 0.86662 | 0.86662 | 0.0 | 15.78 Comm | 0.27161 | 0.27161 | 0.27161 | 0.0 | 4.95 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.39 Other | | 0.5423 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 180 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 : 1062895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062895 -379.06545 -379.06545 -275.05799 446.84723 67.3727 -1339.3939 -379.06545 0 1062900 -379.06811 -379.06811 1264.1235 1702.3599 241.11717 1848.8934 -379.06811 0 1063000 -379.07124 -379.07124 57.560462 176.45569 37.382672 -41.156973 -379.07124 0 1063100 -379.07137 -379.07137 2.6213249 -5.5940042 -3.4463024 16.904281 -379.07137 0 1063200 -379.07138 -379.07138 -0.38946602 0.40313292 0.31515285 -1.8866838 -379.07138 0 1063300 -379.07138 -379.07138 -0.094066769 -0.36503887 -0.028507649 0.11134621 -379.07138 0 1063344 -379.07138 -379.07138 0.00062312369 0.0003561225 -0.0024083568 0.0039216054 -379.07138 0 Loop time of 4.66704 on 1 procs for 449 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 = -379.065447191 -379.071380033 -379.071380033 Force two-norm initial, final = 1.30377 8.48149e-06 Force max component initial, final = 1.18293 3.46415e-06 Final line search alpha, max atom move = 1 3.46415e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4747 | 3.4747 | 3.4747 | 0.0 | 74.45 Neigh | 0.77186 | 0.77186 | 0.77186 | 0.0 | 16.54 Comm | 0.16933 | 0.16933 | 0.16933 | 0.0 | 3.63 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.02 Other | | 0.25 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063344 -379.21131 -379.21131 -311.63157 376.73348 32.722191 -1344.3504 -379.21131 0 1063400 -379.21691 -379.21691 10.052313 9.6476309 76.213668 -55.704358 -379.21691 0 1063500 -379.21721 -379.21721 16.982999 18.935982 -0.07963596 32.09265 -379.21721 0 1063600 -379.21723 -379.21723 1.5413164 0.9092753 2.077983 1.636691 -379.21723 0 1063700 -379.21723 -379.21723 0.48667048 3.9618867 -1.0744493 -1.427426 -379.21723 0 1063800 -379.21723 -379.21723 0.03578005 -0.019102075 0.072031941 0.054410283 -379.21723 0 1063900 -379.21723 -379.21723 3.1304772e-05 -0.00020789513 0.00033362849 -3.1819041e-05 -379.21723 0 1064000 -379.21723 -379.21723 7.5475563e-06 -1.3007875e-05 -4.904845e-06 4.0555389e-05 -379.21723 0 1064100 -379.21723 -379.21723 1.0983397e-06 1.320762e-06 9.119792e-07 1.062278e-06 -379.21723 0 1064200 -379.21723 -379.21723 2.1909725e-08 1.3787981e-08 3.6638939e-08 1.5302255e-08 -379.21723 0 1064258 -379.21723 -379.21723 1.1625837e-09 2.1900479e-09 -4.4851221e-09 5.7828252e-09 -379.21723 0 Loop time of 8.56672 on 1 procs for 914 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 = -379.211311667 -379.217226408 -379.217226408 Force two-norm initial, final = 1.28714 8.18278e-12 Force max component initial, final = 1.18699 5.10688e-12 Final line search alpha, max atom move = 1 5.10688e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9156 | 6.9156 | 6.9156 | 0.0 | 80.73 Neigh | 0.64982 | 0.64982 | 0.64982 | 0.0 | 7.59 Comm | 0.3239 | 0.3239 | 0.3239 | 0.0 | 3.78 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.03 Other | | 0.6746 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 150 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 : 1064258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064258 -379.34514 -379.34514 -286.22933 284.23584 75.61592 -1218.5397 -379.34514 0 1064300 -379.3496 -379.3496 -70.324069 -86.558031 -81.380788 -43.033388 -379.3496 0 1064400 -379.35016 -379.35016 13.744665 23.03857 11.666668 6.5287566 -379.35016 0 1064500 -379.35024 -379.35024 -1.070223 -0.069081515 -1.4508105 -1.690777 -379.35024 0 1064600 -379.35025 -379.35025 2.1431177 1.3557521 0.39931003 4.6742909 -379.35025 0 1064700 -379.35025 -379.35025 0.11027392 0.22051604 0.16738459 -0.057078884 -379.35025 0 1064800 -379.35025 -379.35025 0.088109551 0.012101535 0.07926859 0.17295853 -379.35025 0 1064900 -379.35025 -379.35025 0.0090969172 0.0071667961 0.0044022151 0.015721741 -379.35025 0 1065000 -379.35025 -379.35025 0.00010994936 0.00013109886 -8.2220474e-05 0.00028096971 -379.35025 0 1065100 -379.35025 -379.35025 -1.0426495e-08 -1.0289006e-09 -6.1550123e-08 3.1299539e-08 -379.35025 0 1065200 -379.35025 -379.35025 -2.5964986e-09 -2.6162425e-08 1.0883444e-08 7.4894856e-09 -379.35025 0 1065212 -379.35025 -379.35025 3.4976956e-09 8.7075448e-09 2.8627716e-09 -1.0772297e-09 -379.35025 0 Loop time of 9.50817 on 1 procs for 954 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 = -379.345140076 -379.350249097 -379.350249097 Force two-norm initial, final = 1.15686 9.00014e-12 Force max component initial, final = 1.07561 7.68213e-12 Final line search alpha, max atom move = 1 7.68213e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1134 | 7.1134 | 7.1134 | 0.0 | 74.81 Neigh | 1.1748 | 1.1748 | 1.1748 | 0.0 | 12.36 Comm | 0.4535 | 0.4535 | 0.4535 | 0.0 | 4.77 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.02 Other | | 0.7638 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 275 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065212 -379.45735 -379.45735 -197.08375 172.17335 199.13209 -962.5567 -379.45735 0 1065300 -379.46074 -379.46074 12.698259 39.090531 -3.3631478 2.3673932 -379.46074 0 1065400 -379.46088 -379.46088 0.10865542 -0.9154381 -3.6643931 4.9057974 -379.46088 0 1065500 -379.46089 -379.46089 0.94678674 0.86365754 -1.5580897 3.5347924 -379.46089 0 1065600 -379.46089 -379.46089 0.52915293 -1.1595527 0.77575435 1.9712572 -379.46089 0 1065700 -379.46089 -379.46089 0.00090941104 -0.0047129148 0.0011289081 0.0063122398 -379.46089 0 1065755 -379.46089 -379.46089 -0.0063915882 -0.013207723 -0.00068688492 -0.0052801566 -379.46089 0 Loop time of 5.38369 on 1 procs for 543 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 = -379.457345874 -379.460892455 -379.460892455 Force two-norm initial, final = 0.924036 1.26495e-05 Force max component initial, final = 0.849394 1.16506e-05 Final line search alpha, max atom move = 1 1.16506e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0019 | 4.0019 | 4.0019 | 0.0 | 74.33 Neigh | 0.694 | 0.694 | 0.694 | 0.0 | 12.89 Comm | 0.27307 | 0.27307 | 0.27307 | 0.0 | 5.07 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.02 Other | | 0.4132 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 148 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 : 1065755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065755 -379.53842 -379.53842 -139.93286 18.754771 256.77686 -695.33021 -379.53842 0 1065800 -379.54 -379.54 101.77486 78.900911 57.001392 169.42229 -379.54 0 1065900 -379.54019 -379.54019 37.021111 17.042144 57.19312 36.828067 -379.54019 0 1066000 -379.5402 -379.5402 -2.0014456 -1.5107204 -2.5975861 -1.8960302 -379.5402 0 1066100 -379.5402 -379.5402 0.45724407 0.40953438 -0.12180091 1.0839987 -379.5402 0 1066200 -379.5402 -379.5402 0.029774209 -0.037638356 -0.040059717 0.1670207 -379.5402 0 1066300 -379.5402 -379.5402 0.0032886217 0.00065337063 0.02238602 -0.013173526 -379.5402 0 1066320 -379.5402 -379.5402 0.00035166095 -0.00015150311 -0.0006982655 0.0019047515 -379.5402 0 Loop time of 5.86071 on 1 procs for 565 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 = -379.538419381 -379.540202728 -379.540202728 Force two-norm initial, final = 0.685858 3.29655e-06 Force max component initial, final = 0.613447 1.68068e-06 Final line search alpha, max atom move = 1 1.68068e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2892 | 4.2892 | 4.2892 | 0.0 | 73.19 Neigh | 0.82063 | 0.82063 | 0.82063 | 0.0 | 14.00 Comm | 0.30736 | 0.30736 | 0.30736 | 0.0 | 5.24 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.02 Other | | 0.4419 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 196 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066320 -379.58335 -379.58335 -52.982264 -41.056949 259.53802 -377.42786 -379.58335 0 1066400 -379.58391 -379.58391 -5.2195502 -16.276619 -13.199384 13.817353 -379.58391 0 1066500 -379.58392 -379.58392 -0.41162935 -0.42368303 -0.68221357 -0.12899145 -379.58392 0 1066600 -379.58392 -379.58392 -0.12456277 0.15043004 -0.55668832 0.03256999 -379.58392 0 1066700 -379.58392 -379.58392 -0.0067416948 -0.001661385 -0.014735269 -0.0038284299 -379.58392 0 1066800 -379.58392 -379.58392 -0.00014370329 -0.00057963035 -0.00031769283 0.00046621331 -379.58392 0 1066900 -379.58392 -379.58392 -9.7050335e-08 -1.2565847e-06 3.2325281e-07 6.4218087e-07 -379.58392 0 1066955 -379.58392 -379.58392 -2.5606605e-08 8.4232324e-08 -8.6934011e-08 -7.4118127e-08 -379.58392 0 Loop time of 5.83989 on 1 procs for 635 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 = -379.583352804 -379.583917743 -379.583917743 Force two-norm initial, final = 0.421888 1.41039e-10 Force max component initial, final = 0.332943 7.66752e-11 Final line search alpha, max atom move = 1 7.66752e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7623 | 4.7623 | 4.7623 | 0.0 | 81.55 Neigh | 0.36638 | 0.36638 | 0.36638 | 0.0 | 6.27 Comm | 0.2094 | 0.2094 | 0.2094 | 0.0 | 3.59 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.03 Other | | 0.5 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1066955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066955 -379.59254 -379.59254 -63.617938 -358.45151 249.4993 -81.90161 -379.59254 0 1067000 -379.59264 -379.59264 -3.5310594 -4.273399 -5.4969828 -0.82279649 -379.59264 0 1067100 -379.59264 -379.59264 -0.62285784 -2.9629383 0.0043658167 1.089999 -379.59264 0 1067200 -379.59264 -379.59264 0.83046447 1.9422019 0.57642151 -0.027230022 -379.59264 0 1067300 -379.59264 -379.59264 -0.42202946 -0.49299572 -0.57300327 -0.20008939 -379.59264 0 1067400 -379.59264 -379.59264 0.23147073 0.4246453 0.41099434 -0.14122746 -379.59264 0 1067500 -379.59264 -379.59264 0.17631277 0.34579839 0.38004074 -0.19690081 -379.59264 0 1067600 -379.59264 -379.59264 -0.0022288446 -0.0062370961 -0.0057591738 0.0053097361 -379.59264 0 1067700 -379.59264 -379.59264 -0.0011218812 -0.0027194005 7.7587223e-05 -0.00072383027 -379.59264 0 1067730 -379.59264 -379.59264 0.0035944592 -0.0034896435 0.0096184789 0.0046545422 -379.59264 0 Loop time of 6.70153 on 1 procs for 775 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 = -379.592540553 -379.592639931 -379.592639931 Force two-norm initial, final = 0.393685 1.03543e-05 Force max component initial, final = 0.316189 8.4827e-06 Final line search alpha, max atom move = 1 8.4827e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5663 | 5.5663 | 5.5663 | 0.0 | 83.06 Neigh | 0.11351 | 0.11351 | 0.11351 | 0.0 | 1.69 Comm | 0.29337 | 0.29337 | 0.29337 | 0.0 | 4.38 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.27 Other | | 0.71 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 1067730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067730 -379.56937 -379.56937 134.55855 -409.53977 358.363 454.85242 -379.56937 0 1067800 -379.56992 -379.56992 35.814201 56.575931 15.493493 35.373179 -379.56992 0 1067900 -379.56995 -379.56995 -5.2599258 -9.6616749 -1.0275995 -5.090503 -379.56995 0 1068000 -379.56996 -379.56996 -1.1300262 -2.7291598 -2.7589033 2.0979846 -379.56996 0 1068100 -379.56996 -379.56996 -0.62639243 -1.293334 -0.27563625 -0.31020704 -379.56996 0 1068200 -379.56996 -379.56996 -0.18513796 -0.13975996 -0.26540318 -0.15025073 -379.56996 0 1068262 -379.56996 -379.56996 -0.0011242633 -0.0011778193 -0.0035644557 0.0013694852 -379.56996 0 Loop time of 5.0585 on 1 procs for 532 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 = -379.569366381 -379.569955469 -379.569955469 Force two-norm initial, final = 0.63095 6.86119e-06 Force max component initial, final = 0.401205 3.14376e-06 Final line search alpha, max atom move = 1 3.14376e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6979 | 3.6979 | 3.6979 | 0.0 | 73.10 Neigh | 0.56787 | 0.56787 | 0.56787 | 0.0 | 11.23 Comm | 0.25092 | 0.25092 | 0.25092 | 0.0 | 4.96 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.02 Other | | 0.5404 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1068262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068262 -379.51916 -379.51916 137.97843 -482.55886 385.56116 510.93299 -379.51916 0 1068300 -379.52023 -379.52023 -10.681626 -17.203484 -0.95010432 -13.891289 -379.52023 0 1068400 -379.52035 -379.52035 -8.6392789 -7.9553705 -12.081739 -5.8807272 -379.52035 0 1068500 -379.52036 -379.52036 -2.299008 -5.8721134 -8.4108195 7.3859089 -379.52036 0 1068600 -379.52036 -379.52036 -0.79454109 -0.7474286 -0.2124667 -1.423728 -379.52036 0 1068700 -379.52036 -379.52036 0.7302328 0.87141869 1.0539908 0.26528886 -379.52036 0 1068800 -379.52036 -379.52036 -0.015118863 -0.33873588 -0.056676488 0.35005578 -379.52036 0 1068900 -379.52036 -379.52036 -0.065726505 0.094245315 0.16349681 -0.45492164 -379.52036 0 1069000 -379.52036 -379.52036 -0.12757193 -0.2229641 -0.11803895 -0.041712749 -379.52036 0 1069033 -379.52036 -379.52036 -0.058825526 -0.058281001 -0.084038027 -0.03415755 -379.52036 0 Loop time of 7.23084 on 1 procs for 771 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 = -379.519155735 -379.520364562 -379.520364562 Force two-norm initial, final = 0.720793 0.000134115 Force max component initial, final = 0.450717 7.41304e-05 Final line search alpha, max atom move = 1 7.41304e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6706 | 5.6706 | 5.6706 | 0.0 | 78.42 Neigh | 0.6107 | 0.6107 | 0.6107 | 0.0 | 8.45 Comm | 0.28451 | 0.28451 | 0.28451 | 0.0 | 3.93 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.25 Other | | 0.6467 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 138 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 : 1069033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069033 -379.45265 -379.45265 96.521299 -530.38838 385.85766 434.09462 -379.45265 0 1069100 -379.45382 -379.45382 -2.4797904 16.605175 15.00081 -39.045356 -379.45382 0 1069200 -379.45386 -379.45386 -0.86448901 -0.68189264 -0.81157713 -1.0999972 -379.45386 0 1069300 -379.45386 -379.45386 -3.3182315 -1.2925575 -0.71790214 -7.9442348 -379.45386 0 1069400 -379.45386 -379.45386 -0.30278097 -0.36388052 -0.30896062 -0.23550177 -379.45386 0 1069500 -379.45386 -379.45386 -0.011017751 -0.013644837 -0.016297396 -0.0031110193 -379.45386 0 1069600 -379.45386 -379.45386 -0.00063214602 -0.0013007595 -0.004279047 0.0036833685 -379.45386 0 1069700 -379.45386 -379.45386 -0.00029675558 -0.00041103863 -0.00032956398 -0.00014966414 -379.45386 0 1069800 -379.45386 -379.45386 2.164541e-07 8.6676705e-07 1.9588848e-07 -4.1329324e-07 -379.45386 0 1069820 -379.45386 -379.45386 -9.4653754e-10 -5.0591675e-10 4.7468266e-10 -2.8083785e-09 -379.45386 0 Loop time of 7.5029 on 1 procs for 787 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 = -379.452653574 -379.453863522 -379.453863522 Force two-norm initial, final = 0.716709 5.72803e-12 Force max component initial, final = 0.467954 2.47762e-12 Final line search alpha, max atom move = 1 2.47762e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9076 | 5.9076 | 5.9076 | 0.0 | 78.74 Neigh | 0.76213 | 0.76213 | 0.76213 | 0.0 | 10.16 Comm | 0.27628 | 0.27628 | 0.27628 | 0.0 | 3.68 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.02 Other | | 0.5548 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 168 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069820 -379.37549 -379.37549 142.01773 -629.84693 353.70778 702.19235 -379.37549 0 1069900 -379.37722 -379.37722 -5.5931033 26.208058 -21.999243 -20.988125 -379.37722 0 1070000 -379.37728 -379.37728 1.6875606 -11.540687 -8.6420649 25.245434 -379.37728 0 1070100 -379.37728 -379.37728 -0.51747694 0.52258882 0.14681214 -2.2218318 -379.37728 0 1070200 -379.37728 -379.37728 0.045121902 0.053618438 0.089275759 -0.0075284896 -379.37728 0 1070270 -379.37728 -379.37728 -0.00078959758 -0.0023376986 0.0015106791 -0.0015417732 -379.37728 0 Loop time of 4.38318 on 1 procs for 450 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 = -379.375492986 -379.377277741 -379.377277741 Force two-norm initial, final = 0.912458 2.82624e-06 Force max component initial, final = 0.619583 2.0636e-06 Final line search alpha, max atom move = 1 2.0636e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3157 | 3.3157 | 3.3157 | 0.0 | 75.65 Neigh | 0.53298 | 0.53298 | 0.53298 | 0.0 | 12.16 Comm | 0.2328 | 0.2328 | 0.2328 | 0.0 | 5.31 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.02 Other | | 0.3005 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 1070270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070270 -379.29695 -379.29695 77.052302 -608.16816 313.84454 525.48052 -379.29695 0 1070300 -379.2985 -379.2985 -67.010387 -90.942416 -95.155481 -14.933265 -379.2985 0 1070400 -379.29877 -379.29877 -19.742697 -28.436806 -27.629462 -3.1618245 -379.29877 0 1070500 -379.29879 -379.29879 -17.326598 -25.86342 -14.211427 -11.904945 -379.29879 0 1070600 -379.2988 -379.2988 -5.0511556 -4.9431877 -2.3633072 -7.8469719 -379.2988 0 1070700 -379.2988 -379.2988 -0.18178048 -0.21913524 -0.14875775 -0.17744844 -379.2988 0 1070800 -379.2988 -379.2988 -0.041558033 -0.033314323 -0.073715004 -0.017644773 -379.2988 0 1070900 -379.2988 -379.2988 -0.0097139353 -0.02146278 -0.018101309 0.010422283 -379.2988 0 1071000 -379.2988 -379.2988 -0.00035147181 0.01078664 -0.0013205316 -0.010520524 -379.2988 0 1071020 -379.2988 -379.2988 -0.0038474705 2.8722497e-05 -0.00039204485 -0.011179089 -379.2988 0 Loop time of 7.53633 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 = -379.2969543 -379.298800183 -379.298800183 Force two-norm initial, final = 0.787893 1.00579e-05 Force max component initial, final = 0.536683 9.86388e-06 Final line search alpha, max atom move = 1 9.86388e-06 Iterations, force evaluations = 750 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5853 | 5.5853 | 5.5853 | 0.0 | 74.11 Neigh | 1.0228 | 1.0228 | 1.0228 | 0.0 | 13.57 Comm | 0.26008 | 0.26008 | 0.26008 | 0.0 | 3.45 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.034371 | 0.034371 | 0.034371 | 0.0 | 0.46 Other | | 0.6334 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 220 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071020 -379.22422 -379.22422 163.47016 -512.30439 277.96282 724.75205 -379.22422 0 1071100 -379.22599 -379.22599 44.330471 25.264982 23.452156 84.274275 -379.22599 0 1071200 -379.22609 -379.22609 -0.68562191 0.10568561 -0.94153976 -1.2210116 -379.22609 0 1071300 -379.22609 -379.22609 0.44544591 1.2460413 0.75279338 -0.66249699 -379.22609 0 1071400 -379.22609 -379.22609 -2.1349431 2.2904083 -8.985276 0.29003845 -379.22609 0 1071500 -379.22609 -379.22609 0.14259056 -0.49933219 0.7054552 0.22164866 -379.22609 0 1071600 -379.22609 -379.22609 -0.11749871 0.13892191 -0.42609798 -0.06532007 -379.22609 0 1071700 -379.22609 -379.22609 -1.0793195 -0.83381624 -1.0846928 -1.3194495 -379.22609 0 1071800 -379.22609 -379.22609 -0.0076337326 -0.10434961 0.088584504 -0.0071360938 -379.22609 0 1071900 -379.22609 -379.22609 0.0035501644 0.011092557 -0.0063055918 0.0058635283 -379.22609 0 1071915 -379.22609 -379.22609 -0.005085939 0.0014519836 -0.014969095 -0.001740706 -379.22609 0 Loop time of 8.19698 on 1 procs for 895 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 = -379.224222337 -379.226091599 -379.226091599 Force two-norm initial, final = 0.842974 1.58323e-05 Force max component initial, final = 0.639642 1.32117e-05 Final line search alpha, max atom move = 1 1.32117e-05 Iterations, force evaluations = 895 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6297 | 6.6297 | 6.6297 | 0.0 | 80.88 Neigh | 0.54039 | 0.54039 | 0.54039 | 0.0 | 6.59 Comm | 0.23772 | 0.23772 | 0.23772 | 0.0 | 2.90 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.03 Other | | 0.7867 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 111 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 : 1071915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071915 -379.16438 -379.16438 116.20957 -361.92934 156.22682 554.33125 -379.16438 0 1072000 -379.16537 -379.16537 -21.494131 -30.122204 -11.732875 -22.627315 -379.16537 0 1072100 -379.1654 -379.1654 -4.4032533 -2.4345688 -4.2651455 -6.5100456 -379.1654 0 1072200 -379.1654 -379.1654 -1.1163487 -1.9992095 -0.33448829 -1.0153482 -379.1654 0 1072300 -379.1654 -379.1654 0.11666008 0.047914324 1.062143 -0.76007711 -379.1654 0 1072400 -379.1654 -379.1654 0.038575012 0.2184501 -0.008887797 -0.093837268 -379.1654 0 1072453 -379.1654 -379.1654 0.00096884876 0.0091474102 0.000511272 -0.0067521359 -379.1654 0 Loop time of 4.91612 on 1 procs for 538 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 = -379.164379782 -379.165402637 -379.165402637 Force two-norm initial, final = 0.62126 1.97429e-05 Force max component initial, final = 0.489319 8.07669e-06 Final line search alpha, max atom move = 1 8.07669e-06 Iterations, force evaluations = 538 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0531 | 4.0531 | 4.0531 | 0.0 | 82.45 Neigh | 0.28968 | 0.28968 | 0.28968 | 0.0 | 5.89 Comm | 0.21689 | 0.21689 | 0.21689 | 0.0 | 4.41 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.02 Other | | 0.355 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1072453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072453 -379.11983 -379.11983 86.501497 -303.95737 150.27212 413.18974 -379.11983 0 1072500 -379.12035 -379.12035 -11.410053 -20.466161 -5.3754174 -8.3885804 -379.12035 0 1072600 -379.1204 -379.1204 -0.26831343 -1.3650994 0.22402132 0.33613784 -379.1204 0 1072700 -379.1204 -379.1204 -0.25846128 -0.20986252 -0.32508307 -0.24043825 -379.1204 0 1072800 -379.1204 -379.1204 -0.004757311 -0.0035508767 -0.0045196987 -0.0062013575 -379.1204 0 1072810 -379.1204 -379.1204 7.3715503e-06 0.004660669 0.0027708385 -0.0074093929 -379.1204 0 Loop time of 3.32041 on 1 procs for 357 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 = -379.119832405 -379.120401287 -379.120401287 Force two-norm initial, final = 0.486377 8.5302e-06 Force max component initial, final = 0.364767 6.54067e-06 Final line search alpha, max atom move = 1 6.54067e-06 Iterations, force evaluations = 357 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6351 | 2.6351 | 2.6351 | 0.0 | 79.36 Neigh | 0.27633 | 0.27633 | 0.27633 | 0.0 | 8.32 Comm | 0.15391 | 0.15391 | 0.15391 | 0.0 | 4.64 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.2541 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 1072810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072810 -379.09232 -379.09232 55.262139 -171.03188 88.452994 248.3653 -379.09232 0 1072900 -379.09253 -379.09253 -10.776258 -6.5835052 -14.581574 -11.163695 -379.09253 0 1073000 -379.09253 -379.09253 -1.3541244 -2.3426177 -1.0023035 -0.71745213 -379.09253 0 1073100 -379.09253 -379.09253 0.040561935 -0.027924426 0.12523226 0.024377968 -379.09253 0 1073200 -379.09253 -379.09253 0.006729894 0.0064977223 0.014224079 -0.0005321194 -379.09253 0 1073228 -379.09253 -379.09253 0.0013759856 -0.0016623455 -0.022003372 0.027793675 -379.09253 0 Loop time of 3.69088 on 1 procs for 418 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 = -379.092323013 -379.092528478 -379.092528478 Force two-norm initial, final = 0.286254 3.14962e-05 Force max component initial, final = 0.219275 2.45375e-05 Final line search alpha, max atom move = 1 2.45375e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2298 | 3.2298 | 3.2298 | 0.0 | 87.51 Neigh | 0.1361 | 0.1361 | 0.1361 | 0.0 | 3.69 Comm | 0.091436 | 0.091436 | 0.091436 | 0.0 | 2.48 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.03 Other | | 0.2324 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 1073228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073228 -379.08432 -379.08432 -77.032223 -146.45036 -33.819503 -50.82681 -379.08432 0 1073300 -379.08437 -379.08437 -0.1323309 3.2334982 -6.5393267 2.9088358 -379.08437 0 1073400 -379.08438 -379.08438 -0.76798138 -3.4048659 -0.069916683 1.1708385 -379.08438 0 1073500 -379.08438 -379.08438 0.10291263 -0.0047396943 0.0019092024 0.31156838 -379.08438 0 1073600 -379.08438 -379.08438 0.0031216001 0.035339105 -0.010925509 -0.015048796 -379.08438 0 1073700 -379.08438 -379.08438 0.0012968761 -0.0015939809 0.0020101602 0.0034744489 -379.08438 0 1073717 -379.08438 -379.08438 -0.00056489933 -0.0050800403 0.0031271752 0.0002581671 -379.08438 0 Loop time of 4.28162 on 1 procs for 489 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 = -379.084317626 -379.08437638 -379.08437638 Force two-norm initial, final = 0.142756 5.2896e-06 Force max component initial, final = 0.129303 4.48525e-06 Final line search alpha, max atom move = 1 4.48525e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8068 | 3.8068 | 3.8068 | 0.0 | 88.91 Neigh | 0.15536 | 0.15536 | 0.15536 | 0.0 | 3.63 Comm | 0.046159 | 0.046159 | 0.046159 | 0.0 | 1.08 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.02 Other | | 0.272 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073717 -379.097 -379.097 -117.22346 -12.513897 -99.514904 -239.64157 -379.097 0 1073800 -379.09712 -379.09712 2.233668 4.7011344 0.19682439 1.8030451 -379.09712 0 1073900 -379.09712 -379.09712 0.94654139 0.9303072 2.3113248 -0.40200778 -379.09712 0 1074000 -379.09712 -379.09712 2.1920693 1.8333934 1.9946777 2.7481368 -379.09712 0 1074100 -379.09712 -379.09712 -0.31746583 -0.090189001 -0.45057338 -0.41163511 -379.09712 0 1074200 -379.09712 -379.09712 -0.35691501 -0.43286184 -0.050369823 -0.58751337 -379.09712 0 1074300 -379.09712 -379.09712 -0.25921507 -0.070198043 -0.37863319 -0.32881397 -379.09712 0 1074400 -379.09712 -379.09712 -0.23621022 -0.4106283 -0.042759928 -0.25524243 -379.09712 0 1074500 -379.09712 -379.09712 -0.001596065 -0.0051052386 0.0012715773 -0.00095453361 -379.09712 0 1074600 -379.09712 -379.09712 -0.0018910916 -0.0058963902 -0.00108862 0.0013117355 -379.09712 0 1074622 -379.09712 -379.09712 -0.00013610899 -0.00015381638 -6.0564939e-05 -0.00019394565 -379.09712 0 Loop time of 7.87171 on 1 procs for 905 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.096996282 -379.097122154 -379.097122154 Force two-norm initial, final = 0.233916 7.14737e-07 Force max component initial, final = 0.211571 1.71224e-07 Final line search alpha, max atom move = 1 1.71224e-07 Iterations, force evaluations = 905 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0671 | 7.0671 | 7.0671 | 0.0 | 89.78 Neigh | 0.17907 | 0.17907 | 0.17907 | 0.0 | 2.27 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.29 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 0.03 Other | | 0.5216 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 1074622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074622 -379.12946 -379.12946 -131.16126 222.50213 -119.13237 -496.85354 -379.12946 0 1074700 -379.12997 -379.12997 -8.5841981 4.4631997 -11.614099 -18.601695 -379.12997 0 1074800 -379.13001 -379.13001 3.5826312 1.5189487 -1.3398915 10.568836 -379.13001 0 1074900 -379.13001 -379.13001 0.25108786 0.26012179 0.22139092 0.27175087 -379.13001 0 1075000 -379.13001 -379.13001 0.21320362 0.44069792 0.33458063 -0.1356677 -379.13001 0 1075100 -379.13001 -379.13001 0.0081045703 0.003013732 0.0066331613 0.014666818 -379.13001 0 1075200 -379.13001 -379.13001 -0.00037486826 -0.00041234371 -0.00055747687 -0.00015478419 -379.13001 0 1075300 -379.13001 -379.13001 -6.6884481e-06 1.5927549e-05 4.5477752e-05 -8.1470645e-05 -379.13001 0 1075400 -379.13001 -379.13001 -9.9240631e-09 -1.2539173e-07 1.5567681e-07 -6.0057265e-08 -379.13001 0 1075467 -379.13001 -379.13001 -6.0440462e-09 -2.3667813e-10 -5.3472002e-09 -1.254826e-08 -379.13001 0 Loop time of 7.62021 on 1 procs for 845 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 = -379.129462639 -379.130014897 -379.130014897 Force two-norm initial, final = 0.501077 1.80468e-11 Force max component initial, final = 0.438614 1.10781e-11 Final line search alpha, max atom move = 1 1.10781e-11 Iterations, force evaluations = 845 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1377 | 6.1377 | 6.1377 | 0.0 | 80.55 Neigh | 0.47487 | 0.47487 | 0.47487 | 0.0 | 6.23 Comm | 0.32158 | 0.32158 | 0.32158 | 0.0 | 4.22 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.02 Other | | 0.6839 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 1075467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075467 -379.17918 -379.17918 -90.611584 327.51324 -138.28493 -461.06307 -379.17918 0 1075500 -379.18001 -379.18001 -25.841409 -48.067924 50.89849 -80.354793 -379.18001 0 1075600 -379.18012 -379.18012 0.68552451 0.67689177 -0.46293871 1.8426205 -379.18012 0 1075700 -379.18012 -379.18012 -0.19802288 -0.98659856 -1.3329853 1.7255152 -379.18012 0 1075800 -379.18012 -379.18012 -0.7384784 -0.93722974 -1.1555192 -0.12268625 -379.18012 0 1075900 -379.18012 -379.18012 -0.30205073 -0.35108302 -0.33632367 -0.21874551 -379.18012 0 1076000 -379.18012 -379.18012 -0.020861754 -0.01525563 -0.040259744 -0.0070698867 -379.18012 0 1076100 -379.18012 -379.18012 -0.01808295 -0.018727352 -0.018663452 -0.016858044 -379.18012 0 1076121 -379.18012 -379.18012 0.014186128 0.013237047 0.008025569 0.021295769 -379.18012 0 Loop time of 5.94364 on 1 procs for 654 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 = -379.179181924 -379.180122317 -379.180122317 Force two-norm initial, final = 0.530522 2.33916e-05 Force max component initial, final = 0.406974 1.87991e-05 Final line search alpha, max atom move = 1 1.87991e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5877 | 4.5877 | 4.5877 | 0.0 | 77.19 Neigh | 0.45782 | 0.45782 | 0.45782 | 0.0 | 7.70 Comm | 0.21432 | 0.21432 | 0.21432 | 0.0 | 3.61 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.02 Other | | 0.6821 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 1076121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076121 -379.24498 -379.24498 -121.1549 427.29535 -198.51847 -592.24159 -379.24498 0 1076200 -379.24615 -379.24615 13.375005 12.977004 24.514209 2.6338025 -379.24615 0 1076300 -379.24618 -379.24618 -3.5646328 -4.4578327 -1.2640689 -4.9719968 -379.24618 0 1076400 -379.24618 -379.24618 0.0078550307 0.018655336 -0.027056316 0.031966072 -379.24618 0 1076500 -379.24618 -379.24618 0.006903647 0.0045386688 0.0037151136 0.012457159 -379.24618 0 1076600 -379.24618 -379.24618 5.1733249e-05 6.4785505e-05 6.8216714e-05 2.2197529e-05 -379.24618 0 1076700 -379.24618 -379.24618 1.4561946e-07 2.1728093e-07 1.135745e-07 1.0600294e-07 -379.24618 0 1076735 -379.24618 -379.24618 -2.7063608e-08 -3.0222806e-08 -3.4026986e-08 -1.6941031e-08 -379.24618 0 Loop time of 5.61478 on 1 procs for 614 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 = -379.244981169 -379.246183548 -379.246183548 Force two-norm initial, final = 0.688976 5.82296e-11 Force max component initial, final = 0.522692 3.0031e-11 Final line search alpha, max atom move = 1 3.0031e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3867 | 4.3867 | 4.3867 | 0.0 | 78.13 Neigh | 0.42495 | 0.42495 | 0.42495 | 0.0 | 7.57 Comm | 0.26105 | 0.26105 | 0.26105 | 0.0 | 4.65 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.02 Other | | 0.5405 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 87 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 : 1076735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076735 -379.32099 -379.32099 -186.90294 465.78422 -292.93457 -733.55847 -379.32099 0 1076800 -379.32268 -379.32268 7.4874378 7.3814495 17.881006 -2.8001421 -379.32268 0 1076900 -379.32275 -379.32275 0.4788476 0.29638609 -12.004026 13.144183 -379.32275 0 1077000 -379.32275 -379.32275 0.31932735 0.28417773 0.46153848 0.21226584 -379.32275 0 1077100 -379.32275 -379.32275 0.0049329971 0.061617616 0.082260416 -0.12907904 -379.32275 0 1077160 -379.32275 -379.32275 0.00015056054 0.00021555709 0.00028404241 -4.7917877e-05 -379.32275 0 Loop time of 4.10497 on 1 procs for 425 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 = -379.320994113 -379.322752076 -379.322752076 Force two-norm initial, final = 0.833143 1.16404e-06 Force max component initial, final = 0.647344 2.83197e-07 Final line search alpha, max atom move = 1 2.83197e-07 Iterations, force evaluations = 425 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1539 | 3.1539 | 3.1539 | 0.0 | 76.83 Neigh | 0.38991 | 0.38991 | 0.38991 | 0.0 | 9.50 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 3.63 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.034759 | 0.034759 | 0.034759 | 0.0 | 0.85 Other | | 0.3773 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1077160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077160 -379.40166 -379.40166 -146.30859 579.73184 -309.61164 -709.04597 -379.40166 0 1077200 -379.40336 -379.40336 29.777035 22.209215 38.71398 28.40791 -379.40336 0 1077300 -379.40348 -379.40348 -8.8504965 -5.7230204 -4.7369468 -16.091522 -379.40348 0 1077400 -379.40349 -379.40349 -0.29682085 -0.3994106 0.12562182 -0.61667376 -379.40349 0 1077500 -379.40349 -379.40349 0.010088434 0.059603533 0.034303112 -0.063641344 -379.40349 0 1077600 -379.40349 -379.40349 0.0025561251 -0.039435861 0.032328241 0.014775995 -379.40349 0 1077700 -379.40349 -379.40349 0.00092576304 0.0031603873 0.0030909659 -0.003474064 -379.40349 0 1077800 -379.40349 -379.40349 0.0010341445 -0.005269377 -0.0043215309 0.012693341 -379.40349 0 1077900 -379.40349 -379.40349 0.0003515813 0.00041000039 0.00040696983 0.00023777367 -379.40349 0 1077984 -379.40349 -379.40349 -1.5452552e-07 -1.2939744e-06 2.2266559e-06 -1.396258e-06 -379.40349 0 Loop time of 7.87351 on 1 procs for 824 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 = -379.401659218 -379.403489471 -379.403489471 Force two-norm initial, final = 0.877085 2.59624e-09 Force max component initial, final = 0.625614 1.96475e-09 Final line search alpha, max atom move = 1 1.96475e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2395 | 6.2395 | 6.2395 | 0.0 | 79.25 Neigh | 0.79789 | 0.79789 | 0.79789 | 0.0 | 10.13 Comm | 0.27136 | 0.27136 | 0.27136 | 0.0 | 3.45 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0018454 | 0.0018454 | 0.0018454 | 0.0 | 0.02 Other | | 0.5625 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 172 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 : 1077984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077984 -379.47883 -379.47883 -114.99579 615.05336 -335.92963 -624.11109 -379.47883 0 1078000 -379.4802 -379.4802 -112.8134 -215.89713 -124.75823 2.2151502 -379.4802 0 1078100 -379.48039 -379.48039 6.8977868 12.331748 11.718963 -3.3573498 -379.48039 0 1078200 -379.48042 -379.48042 6.5781393 6.8900344 14.037723 -1.1933399 -379.48042 0 1078300 -379.48042 -379.48042 -1.6821821 -1.060246 -1.8224629 -2.1638373 -379.48042 0 1078400 -379.48042 -379.48042 0.2186438 0.39142624 0.3856416 -0.12113646 -379.48042 0 1078500 -379.48042 -379.48042 -0.10723297 -0.11121693 -0.14962761 -0.06085437 -379.48042 0 1078600 -379.48042 -379.48042 0.0057217501 -0.013119511 -0.0086966221 0.038981384 -379.48042 0 1078700 -379.48042 -379.48042 0.0047032766 0.0064100239 0.0062723798 0.0014274262 -379.48042 0 1078800 -379.48042 -379.48042 5.7209676e-05 3.5845703e-05 8.1751614e-05 5.4031712e-05 -379.48042 0 1078900 -379.48042 -379.48042 -2.6888072e-09 -1.0366414e-08 1.3759435e-08 -1.1459443e-08 -379.48042 0 1078924 -379.48042 -379.48042 1.0646371e-09 1.0931492e-09 3.3935661e-10 1.7614055e-09 -379.48042 0 Loop time of 8.93163 on 1 procs for 940 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 = -379.47883063 -379.480416098 -379.480416098 Force two-norm initial, final = 0.849929 1.93266e-11 Force max component initial, final = 0.550603 5.15146e-12 Final line search alpha, max atom move = 1 5.15146e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0754 | 7.0754 | 7.0754 | 0.0 | 79.22 Neigh | 0.8977 | 0.8977 | 0.8977 | 0.0 | 10.05 Comm | 0.38424 | 0.38424 | 0.38424 | 0.0 | 4.30 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 0.02 Other | | 0.5718 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 198 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078924 -379.54405 -379.54405 -140.78974 530.73973 -384.21399 -568.89497 -379.54405 0 1079000 -379.54528 -379.54528 -1.4318816 1.0993125 7.2293761 -12.624333 -379.54528 0 1079100 -379.5453 -379.5453 2.6737315 4.892418 4.5991088 -1.4703323 -379.5453 0 1079200 -379.54531 -379.54531 0.30999336 0.97199655 0.9406424 -0.98265886 -379.54531 0 1079300 -379.54531 -379.54531 -0.0065257105 -0.068600736 -0.00043684676 0.049460451 -379.54531 0 1079387 -379.54531 -379.54531 0.0015825035 -0.027109546 0.020298615 0.011558442 -379.54531 0 Loop time of 4.32318 on 1 procs for 463 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 = -379.54404808 -379.545305652 -379.545305652 Force two-norm initial, final = 0.783126 3.18187e-05 Force max component initial, final = 0.501841 2.3904e-05 Final line search alpha, max atom move = 1 2.3904e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2271 | 3.2271 | 3.2271 | 0.0 | 74.65 Neigh | 0.35588 | 0.35588 | 0.35588 | 0.0 | 8.23 Comm | 0.25269 | 0.25269 | 0.25269 | 0.0 | 5.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.02 Other | | 0.4863 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1079387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079387 -379.58685 -379.58685 -122.38061 464.97183 -407.31438 -424.79929 -379.58685 0 1079400 -379.58739 -379.58739 -14.579824 5.3859559 -47.760698 -1.364731 -379.58739 0 1079500 -379.58751 -379.58751 1.1984095 -2.6413497 -5.0108829 11.247461 -379.58751 0 1079600 -379.58753 -379.58753 -0.19961806 -0.12671107 -0.08910237 -0.38304074 -379.58753 0 1079700 -379.58753 -379.58753 -0.0050070878 0.0036098275 -0.036116744 0.017485654 -379.58753 0 1079800 -379.58753 -379.58753 -5.6066303e-05 0.00070432186 -0.00029101705 -0.00058150372 -379.58753 0 1079900 -379.58753 -379.58753 -2.8679389e-07 -4.8625231e-07 -1.7769612e-07 -1.9643325e-07 -379.58753 0 1080000 -379.58753 -379.58753 1.7304227e-08 4.5985997e-08 -3.2176681e-08 3.8103364e-08 -379.58753 0 1080100 -379.58753 -379.58753 -2.7648351e-09 -1.3550642e-09 -6.4151343e-09 -5.2430686e-10 -379.58753 0 1080123 -379.58753 -379.58753 6.900378e-10 4.1894274e-10 2.3312204e-09 -6.8004977e-10 -379.58753 0 Loop time of 7.03871 on 1 procs for 736 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 = -379.586846403 -379.587525636 -379.587525636 Force two-norm initial, final = 0.671178 3.31087e-12 Force max component initial, final = 0.41012 2.05649e-12 Final line search alpha, max atom move = 1 2.05649e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.54 | 5.54 | 5.54 | 0.0 | 78.71 Neigh | 0.74501 | 0.74501 | 0.74501 | 0.0 | 10.58 Comm | 0.22129 | 0.22129 | 0.22129 | 0.0 | 3.14 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.02 Other | | 0.5305 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 164 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 : 1080123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080123 -379.59914 -379.59914 -43.402827 403.06783 -376.45303 -156.82328 -379.59914 0 1080200 -379.59932 -379.59932 20.059604 29.084089 27.001055 4.0936669 -379.59932 0 1080300 -379.59933 -379.59933 0.78973401 1.6333459 3.273863 -2.5380069 -379.59933 0 1080400 -379.59933 -379.59933 -0.23430719 -0.40035537 -0.34971998 0.047153791 -379.59933 0 1080500 -379.59933 -379.59933 -0.011111136 -0.011265029 -0.0098699869 -0.012198392 -379.59933 0 1080565 -379.59933 -379.59933 0.00083945927 4.8259119e-06 -4.0102975e-05 0.0025536549 -379.59933 0 Loop time of 4.13895 on 1 procs for 442 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 = -379.599135076 -379.599330437 -379.599330437 Force two-norm initial, final = 0.507774 2.25957e-06 Force max component initial, final = 0.355485 2.25225e-06 Final line search alpha, max atom move = 1 2.25225e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4983 | 3.4983 | 3.4983 | 0.0 | 84.52 Neigh | 0.34173 | 0.34173 | 0.34173 | 0.0 | 8.26 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 2.69 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.02 Other | | 0.1863 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1080565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080565 -379.57614 -379.57614 137.375 366.33073 -228.07257 273.86686 -379.57614 0 1080600 -379.5764 -379.5764 -0.43385424 -43.902349 -21.290886 63.891673 -379.5764 0 1080700 -379.57644 -379.57644 -0.72329731 -0.76107431 -1.045467 -0.36335068 -379.57644 0 1080800 -379.57644 -379.57644 -0.79110858 -0.67865289 0.002572654 -1.6972455 -379.57644 0 1080900 -379.57644 -379.57644 -0.080609227 -0.3041053 0.20804197 -0.14576435 -379.57644 0 1081000 -379.57644 -379.57644 -0.16653903 -0.0081050522 -0.50688826 0.015376209 -379.57644 0 1081100 -379.57644 -379.57644 -0.0018081336 0.010419844 0.0058846365 -0.021728881 -379.57644 0 1081127 -379.57644 -379.57644 -0.0029379492 0.0095751002 -0.012523268 -0.0058656799 -379.57644 0 Loop time of 5.1814 on 1 procs for 562 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 = -379.576143512 -379.576441005 -379.576441005 Force two-norm initial, final = 0.456657 1.50219e-05 Force max component initial, final = 0.323074 1.10473e-05 Final line search alpha, max atom move = 1 1.10473e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2546 | 4.2546 | 4.2546 | 0.0 | 82.11 Neigh | 0.38735 | 0.38735 | 0.38735 | 0.0 | 7.48 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 2.28 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.02 Other | | 0.4197 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 82 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 : 1081127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081127 -379.51641 -379.51641 84.088975 40.800503 -317.76995 529.23637 -379.51641 0 1081200 -379.51739 -379.51739 -22.120586 -49.530774 -25.09433 8.2633457 -379.51739 0 1081300 -379.51742 -379.51742 7.8232205 6.5947159 6.0737004 10.801245 -379.51742 0 1081400 -379.51743 -379.51743 -0.28353605 -2.3744318 0.035695649 1.488128 -379.51743 0 1081500 -379.51743 -379.51743 0.0029097146 -0.12877669 0.035301455 0.10220438 -379.51743 0 1081600 -379.51743 -379.51743 -0.00027452391 -0.0032010197 0.0024465814 -6.9133437e-05 -379.51743 0 1081700 -379.51743 -379.51743 -0.0012258357 -0.0025035859 -8.1501404e-05 -0.0010924199 -379.51743 0 1081800 -379.51743 -379.51743 -6.2339117e-07 1.3583664e-07 4.8402831e-06 -6.8462932e-06 -379.51743 0 1081900 -379.51743 -379.51743 3.5728508e-07 -5.5310395e-07 -6.4933412e-07 2.2742933e-06 -379.51743 0 1081934 -379.51743 -379.51743 -2.3335737e-10 -1.3143628e-08 8.2504491e-09 4.1931071e-09 -379.51743 0 Loop time of 7.5648 on 1 procs for 807 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 = -379.51640943 -379.517429084 -379.517429084 Force two-norm initial, final = 0.567892 1.45048e-11 Force max component initial, final = 0.466791 1.15936e-11 Final line search alpha, max atom move = 1 1.15936e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1567 | 6.1567 | 6.1567 | 0.0 | 81.39 Neigh | 0.6766 | 0.6766 | 0.6766 | 0.0 | 8.94 Comm | 0.25219 | 0.25219 | 0.25219 | 0.0 | 3.33 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0021667 | 0.0021667 | 0.0021667 | 0.0 | 0.03 Other | | 0.4768 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081934 -379.4217 -379.4217 173.29131 -84.279234 -250.86164 855.01481 -379.4217 0 1082000 -379.42409 -379.42409 -3.276238 9.1482385 4.2899721 -23.266925 -379.42409 0 1082100 -379.42418 -379.42418 0.51274723 7.543277 -0.27542198 -5.7296133 -379.42418 0 1082200 -379.42418 -379.42418 -0.67246161 -2.5949039 -0.82755156 1.4050707 -379.42418 0 1082300 -379.42418 -379.42418 0.71312107 -0.92541452 -0.78804756 3.8528253 -379.42418 0 1082400 -379.42418 -379.42418 -0.016909818 0.017305214 0.0074225357 -0.075457204 -379.42418 0 1082500 -379.42418 -379.42418 -0.019297348 0.0073187226 -0.029078494 -0.036132271 -379.42418 0 1082507 -379.42418 -379.42418 0.019789525 0.012385443 0.013848042 0.033135091 -379.42418 0 Loop time of 5.49447 on 1 procs for 573 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 = -379.421704022 -379.424183523 -379.424183523 Force two-norm initial, final = 0.82821 3.35776e-05 Force max component initial, final = 0.754209 2.92237e-05 Final line search alpha, max atom move = 1 2.92237e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3299 | 4.3299 | 4.3299 | 0.0 | 78.80 Neigh | 0.49621 | 0.49621 | 0.49621 | 0.0 | 9.03 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 2.90 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.02 Other | | 0.5075 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 124 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 : 1082507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082507 -379.29779 -379.29779 232.18344 -239.97598 -194.18659 1130.7129 -379.29779 0 1082600 -379.30183 -379.30183 -18.557777 3.0657728 -47.046258 -11.692845 -379.30183 0 1082700 -379.30195 -379.30195 15.298614 15.08497 19.798166 11.012705 -379.30195 0 1082800 -379.30195 -379.30195 -0.42418625 0.36857907 -0.46615906 -1.1749788 -379.30195 0 1082900 -379.30195 -379.30195 1.0248052 1.0480047 0.41300029 1.6134106 -379.30195 0 1083000 -379.30195 -379.30195 0.038800729 0.15686467 -0.25219102 0.21172854 -379.30195 0 1083100 -379.30195 -379.30195 -0.0042299678 0.018166387 -0.088298351 0.05744206 -379.30195 0 1083200 -379.30195 -379.30195 -0.066152049 -0.047052757 -0.15890832 0.0075049341 -379.30195 0 1083256 -379.30195 -379.30195 -0.049382358 -0.064943528 -0.006633291 -0.076570255 -379.30195 0 Loop time of 7.05268 on 1 procs for 749 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 = -379.297788571 -379.301953276 -379.301953276 Force two-norm initial, final = 1.08442 8.91724e-05 Force max component initial, final = 0.997541 6.75386e-05 Final line search alpha, max atom move = 1 6.75386e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5345 | 5.5345 | 5.5345 | 0.0 | 78.47 Neigh | 0.63909 | 0.63909 | 0.63909 | 0.0 | 9.06 Comm | 0.21774 | 0.21774 | 0.21774 | 0.0 | 3.09 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.02 Other | | 0.6593 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 132 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 : 1083256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083256 -379.15471 -379.15471 344.53133 -344.13456 -140.36875 1518.0973 -379.15471 0 1083300 -379.1605 -379.1605 6.4245882 -6.2262069 11.535911 13.964061 -379.1605 0 1083400 -379.16093 -379.16093 -6.5600305 -5.1127791 -4.7611085 -9.8062038 -379.16093 0 1083500 -379.16094 -379.16094 11.258671 12.723501 13.414979 7.637533 -379.16094 0 1083600 -379.16094 -379.16094 -1.800849 -3.0232963 -1.9034355 -0.47581517 -379.16094 0 1083700 -379.16094 -379.16094 0.3461216 0.50953065 0.50546968 0.023364476 -379.16094 0 1083800 -379.16094 -379.16094 0.089871527 0.22627951 -0.13966376 0.18299882 -379.16094 0 1083900 -379.16094 -379.16094 0.038671492 0.11024923 0.062646609 -0.05688136 -379.16094 0 1084000 -379.16094 -379.16094 0.0009830155 0.010196222 -0.0098151278 0.0025679525 -379.16094 0 1084062 -379.16094 -379.16094 0.00026280785 0.00035018292 2.8341544e-05 0.00040989909 -379.16094 0 Loop time of 7.46764 on 1 procs for 806 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 = -379.154705991 -379.160942995 -379.160942995 Force two-norm initial, final = 1.43235 6.22262e-07 Force max component initial, final = 1.33956 3.61611e-07 Final line search alpha, max atom move = 1 3.61611e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2346 | 6.2346 | 6.2346 | 0.0 | 83.49 Neigh | 0.57168 | 0.57168 | 0.57168 | 0.0 | 7.66 Comm | 0.17195 | 0.17195 | 0.17195 | 0.0 | 2.30 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.02 Other | | 0.4871 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 120 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 : 1084062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084062 -379.00498 -379.00498 457.60013 -322.81425 -38.424837 1734.0395 -379.00498 0 1084100 -379.01194 -379.01194 -20.351608 27.361513 5.8819215 -94.29826 -379.01194 0 1084200 -379.01244 -379.01244 34.55637 -2.108498 51.151715 54.625892 -379.01244 0 1084300 -379.0125 -379.0125 -8.1880669 -7.5724145 -5.5782276 -11.413559 -379.0125 0 1084400 -379.0125 -379.0125 -0.9969518 -1.2059729 -1.7939551 0.0090725465 -379.0125 0 1084500 -379.0125 -379.0125 -0.007087169 -0.012130834 0.0043609976 -0.01349167 -379.0125 0 1084502 -379.0125 -379.0125 -0.00060077092 -0.0040064086 0.0012581492 0.00094594668 -379.0125 0 Loop time of 4.46597 on 1 procs for 440 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 = -379.004976221 -379.012504063 -379.012504063 Force two-norm initial, final = 1.61312 6.40169e-06 Force max component initial, final = 1.53054 3.53834e-06 Final line search alpha, max atom move = 1 3.53834e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1507 | 3.1507 | 3.1507 | 0.0 | 70.55 Neigh | 0.65629 | 0.65629 | 0.65629 | 0.0 | 14.70 Comm | 0.23951 | 0.23951 | 0.23951 | 0.0 | 5.36 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.02 Other | | 0.4182 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 141 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 : 1084502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084502 -378.85867 -378.85867 383.67964 -392.28664 -5.3869932 1548.7126 -378.85867 0 1084600 -378.86533 -378.86533 9.1293947 14.6486 20.957626 -8.2180419 -378.86533 0 1084700 -378.86544 -378.86544 -1.1403852 -1.0156652 -1.2199534 -1.185537 -378.86544 0 1084800 -378.86544 -378.86544 1.2362329 1.4872468 1.3930723 0.82837959 -378.86544 0 1084900 -378.86544 -378.86544 -0.062946877 0.12116667 0.26134671 -0.57135401 -378.86544 0 1085000 -378.86544 -378.86544 -0.019910532 -0.13406235 -0.14099974 0.21533049 -378.86544 0 1085100 -378.86544 -378.86544 -0.0046996974 -0.033747199 0.0049886458 0.014659461 -378.86544 0 1085200 -378.86544 -378.86544 -0.0036416263 0.0040653048 0.020287669 -0.035277853 -378.86544 0 1085230 -378.86544 -378.86544 -0.049437046 -0.065914472 -0.016374853 -0.066021813 -378.86544 0 Loop time of 6.84937 on 1 procs for 728 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 = -378.858667514 -378.865438161 -378.865438161 Force two-norm initial, final = 1.47034 8.38272e-05 Force max component initial, final = 1.36748 5.82873e-05 Final line search alpha, max atom move = 1 5.82873e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3223 | 5.3223 | 5.3223 | 0.0 | 77.70 Neigh | 0.57775 | 0.57775 | 0.57775 | 0.0 | 8.44 Comm | 0.36886 | 0.36886 | 0.36886 | 0.0 | 5.39 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.02 Other | | 0.5785 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085230 -378.919 -378.919 -103.84273 6.697322 178.21962 -496.44512 -378.919 0 1085300 -378.91975 -378.91975 16.610023 32.635247 2.9044757 14.290346 -378.91975 0 1085400 -378.91977 -378.91977 -0.38975702 3.36968 -2.8502979 -1.6886531 -378.91977 0 1085500 -378.91977 -378.91977 0.58693234 0.38903483 0.33937731 1.0323849 -378.91977 0 1085600 -378.91977 -378.91977 -0.00049348658 -0.0062407727 0.0068991858 -0.0021388728 -378.91977 0 1085700 -378.91977 -378.91977 -9.2811083e-05 -0.00012732107 -0.00010390787 -4.7204311e-05 -378.91977 0 1085800 -378.91977 -378.91977 -2.6786226e-07 -3.963128e-09 -7.9529758e-08 -7.200939e-07 -378.91977 0 1085900 -378.91977 -378.91977 -1.4283757e-07 1.3218289e-08 -2.4602998e-07 -1.9570102e-07 -378.91977 0 1085959 -378.91977 -378.91977 -1.2436228e-09 -4.6225638e-10 8.4184464e-10 -4.1104567e-09 -378.91977 0 Loop time of 6.457 on 1 procs for 729 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 = -378.918995236 -378.919765768 -378.919765768 Force two-norm initial, final = 0.48592 5.39187e-12 Force max component initial, final = 0.438495 3.63087e-12 Final line search alpha, max atom move = 1 3.63087e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0434 | 5.0434 | 5.0434 | 0.0 | 78.11 Neigh | 0.28154 | 0.28154 | 0.28154 | 0.0 | 4.36 Comm | 0.22919 | 0.22919 | 0.22919 | 0.0 | 3.55 Output | 0.016568 | 0.016568 | 0.016568 | 0.0 | 0.26 Modify | 0.034415 | 0.034415 | 0.034415 | 0.0 | 0.53 Other | | 0.8519 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1085959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085959 -378.7785 -378.7785 290.95768 -461.60851 -0.41275621 1334.8943 -378.7785 0 1086000 -378.78355 -378.78355 -19.662225 -28.789499 -11.006972 -19.190203 -378.78355 0 1086100 -378.78379 -378.78379 2.9834163 7.4833358 6.0491354 -4.5822222 -378.78379 0 1086200 -378.78381 -378.78381 1.663198 2.7873405 -0.099937189 2.3021906 -378.78381 0 1086300 -378.78381 -378.78381 -0.060892642 -0.0695304 -0.10155207 -0.011595457 -378.78381 0 1086400 -378.78381 -378.78381 -0.0010650252 -0.0013847621 -0.00075440609 -0.0010559074 -378.78381 0 1086467 -378.78381 -378.78381 1.2989222e-05 9.6041435e-05 -0.00017894472 0.00012187095 -378.78381 0 Loop time of 5.0221 on 1 procs for 508 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 = -378.778501344 -378.783807902 -378.783807902 Force two-norm initial, final = 1.30272 2.69932e-07 Force max component initial, final = 1.17896 1.5807e-07 Final line search alpha, max atom move = 1 1.5807e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8431 | 3.8431 | 3.8431 | 0.0 | 76.52 Neigh | 0.64192 | 0.64192 | 0.64192 | 0.0 | 12.78 Comm | 0.14094 | 0.14094 | 0.14094 | 0.0 | 2.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.02 Other | | 0.3947 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086467 -378.65465 -378.65465 270.41579 -443.18362 14.423324 1240.0077 -378.65465 0 1086500 -378.65859 -378.65859 195.60706 279.57649 97.337181 209.90749 -378.65859 0 1086600 -378.6591 -378.6591 6.3173443 9.4795546 6.6760533 2.7964249 -378.6591 0 1086700 -378.65912 -378.65912 0.41339751 -0.033852462 7.8128848 -6.5388398 -378.65912 0 1086800 -378.65912 -378.65912 -0.55749762 0.39062458 -0.618966 -1.4441514 -378.65912 0 1086900 -378.65912 -378.65912 -0.071849002 -0.34695036 0.14254395 -0.011140588 -378.65912 0 1087000 -378.65912 -378.65912 -0.0013741072 -0.0025382024 -0.0044281821 0.0028440628 -378.65912 0 1087100 -378.65912 -378.65912 -5.1952472e-06 -4.856901e-06 -5.3695482e-06 -5.3592923e-06 -378.65912 0 1087200 -378.65912 -378.65912 3.892244e-07 1.1448328e-07 1.7246962e-07 8.807203e-07 -378.65912 0 1087246 -378.65912 -378.65912 2.500362e-08 3.4750851e-08 1.4581119e-08 2.5678889e-08 -378.65912 0 Loop time of 7.24073 on 1 procs for 779 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 = -378.654648301 -378.659123624 -378.659123624 Force two-norm initial, final = 1.2134 5.23805e-11 Force max component initial, final = 1.09544 3.07132e-11 Final line search alpha, max atom move = 1 3.07132e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7219 | 5.7219 | 5.7219 | 0.0 | 79.02 Neigh | 0.60696 | 0.60696 | 0.60696 | 0.0 | 8.38 Comm | 0.27403 | 0.27403 | 0.27403 | 0.0 | 3.78 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.02 Other | | 0.6358 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 137 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 : 1087246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087246 -378.54637 -378.54637 241.7687 -388.38079 19.712963 1093.9739 -378.54637 0 1087300 -378.54971 -378.54971 -52.614327 -73.057954 -66.564579 -18.220447 -378.54971 0 1087400 -378.54995 -378.54995 6.5993477 39.44737 -10.289215 -9.3601122 -378.54995 0 1087500 -378.55 -378.55 1.0296532 0.08443976 2.9615316 0.042988328 -378.55 0 1087600 -378.55001 -378.55001 -0.41003069 -0.89806372 -0.22461135 -0.10741699 -378.55001 0 1087700 -378.55001 -378.55001 0.16818738 0.11534615 0.19267897 0.19653702 -378.55001 0 1087800 -378.55001 -378.55001 0.1058592 0.10312298 0.062927447 0.15152717 -378.55001 0 1087900 -378.55001 -378.55001 0.053356706 0.1840905 0.035893823 -0.059914206 -378.55001 0 1088000 -378.55001 -378.55001 -0.003258044 -0.078115004 -0.17777268 0.24611355 -378.55001 0 1088100 -378.55001 -378.55001 2.2777151e-05 0.00026073839 0.0010961676 -0.0012885746 -378.55001 0 1088200 -378.55001 -378.55001 -1.0326134e-06 -9.855827e-06 -8.9160624e-06 1.5674049e-05 -378.55001 0 1088300 -378.55001 -378.55001 -1.0609428e-07 5.4095087e-08 -1.4103735e-07 -2.3134058e-07 -378.55001 0 1088400 -378.55001 -378.55001 4.124704e-08 5.7489158e-08 4.5466103e-08 2.078586e-08 -378.55001 0 1088474 -378.55001 -378.55001 -2.0565689e-08 -9.6504167e-09 -9.8627785e-09 -4.2183871e-08 -378.55001 0 Loop time of 11.0196 on 1 procs for 1228 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 = -378.546370705 -378.550006152 -378.550006152 Force two-norm initial, final = 1.0691 4.0158e-11 Force max component initial, final = 0.966675 3.72714e-11 Final line search alpha, max atom move = 1 3.72714e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2234 | 9.2234 | 9.2234 | 0.0 | 83.70 Neigh | 0.50199 | 0.50199 | 0.50199 | 0.0 | 4.56 Comm | 0.29062 | 0.29062 | 0.29062 | 0.0 | 2.64 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.019359 | 0.019359 | 0.019359 | 0.0 | 0.18 Other | | 0.9837 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 122 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 : 1088474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088474 -378.45829 -378.45829 202.57357 -318.50399 23.271767 902.95292 -378.45829 0 1088500 -378.46043 -378.46043 -73.179543 -5.2995712 -50.813008 -163.42605 -378.46043 0 1088600 -378.46084 -378.46084 8.5377925 13.399083 3.955603 8.2586914 -378.46084 0 1088700 -378.46088 -378.46088 3.8520656 2.5422149 6.1456522 2.8683298 -378.46088 0 1088800 -378.46088 -378.46088 0.51033938 0.47186673 1.2102896 -0.15113822 -378.46088 0 1088900 -378.46088 -378.46088 -0.0053151681 0.0074635056 -0.012480156 -0.010928854 -378.46088 0 1088926 -378.46088 -378.46088 -0.0035998771 2.1696785e-05 -0.016983998 0.0061626696 -378.46088 0 Loop time of 4.52808 on 1 procs for 452 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 = -378.458292488 -378.460882941 -378.460882941 Force two-norm initial, final = 0.881642 1.63205e-05 Force max component initial, final = 0.798109 1.50148e-05 Final line search alpha, max atom move = 1 1.50148e-05 Iterations, force evaluations = 452 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4077 | 3.4077 | 3.4077 | 0.0 | 75.26 Neigh | 0.67906 | 0.67906 | 0.67906 | 0.0 | 15.00 Comm | 0.17008 | 0.17008 | 0.17008 | 0.0 | 3.76 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.018095 | 0.018095 | 0.018095 | 0.0 | 0.40 Other | | 0.2529 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 138 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 : 1088926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088926 -378.39159 -378.39159 113.27221 -267.93723 55.502122 552.25174 -378.39159 0 1089000 -378.39273 -378.39273 0.94148686 -0.58279542 8.3668212 -4.9595652 -378.39273 0 1089100 -378.39276 -378.39276 -0.64516358 5.6350662 -1.3800456 -6.1905113 -378.39276 0 1089200 -378.39276 -378.39276 0.06707529 0.09116998 0.26761735 -0.15756146 -378.39276 0 1089300 -378.39276 -378.39276 -0.09785195 -0.10129219 -0.090688629 -0.10157503 -378.39276 0 1089395 -378.39276 -378.39276 0.078211529 0.14186363 0.0052294396 0.087541521 -378.39276 0 Loop time of 4.30873 on 1 procs for 469 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 = -378.391588831 -378.392762425 -378.392762425 Force two-norm initial, final = 0.5738 0.000149234 Force max component initial, final = 0.488251 0.000125451 Final line search alpha, max atom move = 1 0.000125451 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5215 | 3.5215 | 3.5215 | 0.0 | 81.73 Neigh | 0.24179 | 0.24179 | 0.24179 | 0.0 | 5.61 Comm | 0.12012 | 0.12012 | 0.12012 | 0.0 | 2.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.02 Other | | 0.4241 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1089395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089395 -378.34737 -378.34737 114.35467 -155.56538 104.08035 394.54904 -378.34737 0 1089400 -378.34751 -378.34751 15.238714 -184.97874 -13.141003 243.83588 -378.34751 0 1089500 -378.34794 -378.34794 12.444123 -5.3152121 27.141151 15.506429 -378.34794 0 1089600 -378.34795 -378.34795 1.7385844 0.018580147 -0.50897033 5.7061435 -378.34795 0 1089700 -378.34795 -378.34795 0.49050759 0.84069252 1.1923395 -0.56150924 -378.34795 0 1089800 -378.34795 -378.34795 0.37016341 0.4420077 -0.25035518 0.91883771 -378.34795 0 1089900 -378.34795 -378.34795 0.20597902 0.042417984 0.28806319 0.28745589 -378.34795 0 1090000 -378.34795 -378.34795 0.13286865 0.10430593 0.044479339 0.24982069 -378.34795 0 1090100 -378.34795 -378.34795 -0.0007067591 -0.002538 0.00039113655 2.6586176e-05 -378.34795 0 1090200 -378.34795 -378.34795 3.7550538e-06 -0.00012933572 0.00016850911 -2.790823e-05 -378.34795 0 1090300 -378.34795 -378.34795 5.2448414e-09 -5.9460236e-07 1.0692756e-06 -4.5893871e-07 -378.34795 0 1090400 -378.34795 -378.34795 -9.6729291e-09 8.8371822e-09 -5.9389656e-09 -3.1917004e-08 -378.34795 0 1090500 -378.34795 -378.34795 1.8252476e-10 -2.6807416e-09 2.8653513e-09 3.6296462e-10 -378.34795 0 1090536 -378.34795 -378.34795 -1.7329885e-10 4.9571153e-10 -1.7819745e-09 7.6636643e-10 -378.34795 0 Loop time of 10.0454 on 1 procs for 1141 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 = -378.347367579 -378.347945898 -378.347945898 Force two-norm initial, final = 0.405848 2.7605e-12 Force max component initial, final = 0.348865 1.5757e-12 Final line search alpha, max atom move = 1 1.5757e-12 Iterations, force evaluations = 1141 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4509 | 8.4509 | 8.4509 | 0.0 | 84.13 Neigh | 0.30161 | 0.30161 | 0.30161 | 0.0 | 3.00 Comm | 0.29753 | 0.29753 | 0.29753 | 0.0 | 2.96 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.01 Modify | 0.0026004 | 0.0026004 | 0.0026004 | 0.0 | 0.03 Other | | 0.9923 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 1090536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090536 -378.3266 -378.3266 -3.3145132 -86.719328 5.5298473 71.245941 -378.3266 0 1090600 -378.32668 -378.32668 2.9068653 4.3285579 2.0066638 2.3853743 -378.32668 0 1090700 -378.32668 -378.32668 0.053316347 -0.92434687 1.1114404 -0.02714444 -378.32668 0 1090800 -378.32668 -378.32668 -0.27436211 -0.29003738 -0.1747566 -0.35829236 -378.32668 0 1090900 -378.32668 -378.32668 0.029112418 -0.0021575184 0.052401414 0.037093359 -378.32668 0 1091000 -378.32668 -378.32668 1.3672568e-05 -8.3865267e-05 -8.1869872e-05 0.00020675284 -378.32668 0 1091100 -378.32668 -378.32668 1.0018905e-06 9.0594412e-07 1.1002417e-06 9.9948575e-07 -378.32668 0 1091200 -378.32668 -378.32668 -8.0818954e-09 -1.2885496e-08 2.2716721e-08 -3.4076912e-08 -378.32668 0 1091238 -378.32668 -378.32668 2.0927496e-09 9.6736561e-10 2.6359651e-09 2.6749181e-09 -378.32668 0 Loop time of 6.00444 on 1 procs for 702 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 = -378.326601979 -378.326680324 -378.326680324 Force two-norm initial, final = 0.110876 4.44205e-12 Force max component initial, final = 0.076688 2.36547e-12 Final line search alpha, max atom move = 1 2.36547e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1446 | 5.1446 | 5.1446 | 0.0 | 85.68 Neigh | 0.12199 | 0.12199 | 0.12199 | 0.0 | 2.03 Comm | 0.24043 | 0.24043 | 0.24043 | 0.0 | 4.00 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.03 Other | | 0.4955 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1091238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091238 -378.32976 -378.32976 19.848536 71.289829 36.590542 -48.334764 -378.32976 0 1091300 -378.32978 -378.32978 0.21763486 1.9540589 0.5499464 -1.8511007 -378.32978 0 1091400 -378.32978 -378.32978 0.084663817 1.9727002 -0.27614068 -1.4425681 -378.32978 0 1091500 -378.32978 -378.32978 -0.02270017 0.34974106 -0.17526024 -0.24258133 -378.32978 0 1091600 -378.32978 -378.32978 -0.13002704 0.23263335 -0.39085703 -0.23185745 -378.32978 0 1091700 -378.32978 -378.32978 -0.0018950815 -0.0023172864 -0.0022064634 -0.0011614948 -378.32978 0 1091739 -378.32978 -378.32978 0.00041107619 0.00043989837 0.0004277175 0.00036561271 -378.32978 0 Loop time of 4.22869 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 = -378.329761271 -378.329776363 -378.329776363 Force two-norm initial, final = 0.0850749 8.47176e-07 Force max component initial, final = 0.0630437 3.8901e-07 Final line search alpha, max atom move = 1 3.8901e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6524 | 3.6524 | 3.6524 | 0.0 | 86.37 Neigh | 0.043376 | 0.043376 | 0.043376 | 0.0 | 1.03 Comm | 0.15831 | 0.15831 | 0.15831 | 0.0 | 3.74 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.017335 | 0.017335 | 0.017335 | 0.0 | 0.41 Other | | 0.3571 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1091739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091739 -378.35704 -378.35704 -75.273757 95.031188 -27.823698 -293.02876 -378.35704 0 1091800 -378.35734 -378.35734 -2.4733489 -0.16461415 -0.53808643 -6.7173461 -378.35734 0 1091900 -378.35736 -378.35736 1.3545755 2.4468228 2.4477015 -0.83079792 -378.35736 0 1092000 -378.35736 -378.35736 -0.30926235 1.2058584 -0.26309041 -1.870555 -378.35736 0 1092100 -378.35736 -378.35736 0.060322129 -0.21379959 -0.25897727 0.65374325 -378.35736 0 1092200 -378.35736 -378.35736 0.061228666 0.049753299 0.07008298 0.06384972 -378.35736 0 1092300 -378.35736 -378.35736 0.0071315207 -0.012168388 0.017395521 0.016167429 -378.35736 0 1092305 -378.35736 -378.35736 -0.00051721329 -0.0045179796 0.0015370833 0.0014292564 -378.35736 0 Loop time of 5.11278 on 1 procs for 566 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 = -378.357044414 -378.35735935 -378.35735935 Force two-norm initial, final = 0.286566 7.16979e-06 Force max component initial, final = 0.259137 3.995e-06 Final line search alpha, max atom move = 1 3.995e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1144 | 4.1144 | 4.1144 | 0.0 | 80.47 Neigh | 0.32109 | 0.32109 | 0.32109 | 0.0 | 6.28 Comm | 0.23274 | 0.23274 | 0.23274 | 0.0 | 4.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.02 Other | | 0.4431 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 1092305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092305 -378.40911 -378.40911 -219.44104 90.123322 -143.06267 -605.38377 -378.40911 0 1092400 -378.41008 -378.41008 -3.0412575 -9.2609747 -20.600219 20.737421 -378.41008 0 1092500 -378.41009 -378.41009 -0.16870276 -0.7234211 -0.16084944 0.37816226 -378.41009 0 1092600 -378.41009 -378.41009 0.26539359 0.65043519 -0.0044882058 0.15023378 -378.41009 0 1092690 -378.41009 -378.41009 0.0099630283 -0.044572978 0.07633219 -0.0018701266 -378.41009 0 Loop time of 3.71514 on 1 procs for 385 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 = -378.409112569 -378.410089852 -378.410089852 Force two-norm initial, final = 0.576291 7.85055e-05 Force max component initial, final = 0.535326 6.74905e-05 Final line search alpha, max atom move = 1 6.74905e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0504 | 3.0504 | 3.0504 | 0.0 | 82.11 Neigh | 0.37477 | 0.37477 | 0.37477 | 0.0 | 10.09 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 3.48 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.02 Other | | 0.1598 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1092690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092690 -378.48452 -378.48452 -145.64344 319.48477 -20.39481 -736.02028 -378.48452 0 1092700 -378.48556 -378.48556 -41.96879 -26.043093 -65.269306 -34.593971 -378.48556 0 1092800 -378.48613 -378.48613 -0.77387695 7.5904175 -4.9086545 -5.0033938 -378.48613 0 1092900 -378.48613 -378.48613 -0.32649255 0.35552133 0.029613965 -1.3646129 -378.48613 0 1093000 -378.48613 -378.48613 -0.0050229554 0.034427524 0.017665556 -0.067161946 -378.48613 0 1093100 -378.48613 -378.48613 -0.00077361139 -0.0070996155 0.0054568441 -0.00067806284 -378.48613 0 1093200 -378.48613 -378.48613 2.8338219e-06 -5.6872139e-05 5.775383e-05 7.619775e-06 -378.48613 0 1093300 -378.48613 -378.48613 -1.0996028e-07 -2.1049829e-07 -4.5082872e-08 -7.4299678e-08 -378.48613 0 1093301 -378.48613 -378.48613 2.0311915e-08 2.8504865e-08 5.1621486e-08 -1.9190606e-08 -378.48613 0 Loop time of 5.46901 on 1 procs for 611 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 = -378.484519675 -378.486134509 -378.486134509 Force two-norm initial, final = 0.737384 9.28629e-11 Force max component initial, final = 0.650717 4.56343e-11 Final line search alpha, max atom move = 1 4.56343e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0804 | 4.0804 | 4.0804 | 0.0 | 74.61 Neigh | 0.25513 | 0.25513 | 0.25513 | 0.0 | 4.67 Comm | 0.33183 | 0.33183 | 0.33183 | 0.0 | 6.07 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.03 Other | | 0.8 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 1093301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093301 -378.58103 -378.58103 -280.31292 194.677 -30.755186 -1004.8606 -378.58103 0 1093400 -378.58386 -378.58386 42.607215 46.023549 31.953361 49.844735 -378.58386 0 1093500 -378.58391 -378.58391 4.9698315 -0.61650429 8.8211802 6.7048186 -378.58391 0 1093600 -378.58392 -378.58392 1.1642037 0.4250546 3.1130784 -0.045521898 -378.58392 0 1093700 -378.58392 -378.58392 -0.0038994568 0.19276438 0.56670663 -0.77116938 -378.58392 0 1093800 -378.58392 -378.58392 -0.030303732 -0.08528858 -0.14101239 0.13538978 -378.58392 0 1093900 -378.58392 -378.58392 0.0065574331 0.0095305123 0.013098402 -0.002956615 -378.58392 0 1094000 -378.58392 -378.58392 -0.00083042674 -0.0028197286 -0.0024853617 0.0028138101 -378.58392 0 1094056 -378.58392 -378.58392 0.00060883153 0.00021114569 0.0010167993 0.0005985496 -378.58392 0 Loop time of 7.30496 on 1 procs for 755 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 = -378.581028721 -378.583916278 -378.583916278 Force two-norm initial, final = 0.942438 1.08136e-06 Force max component initial, final = 0.888265 8.98622e-07 Final line search alpha, max atom move = 1 8.98622e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8146 | 5.8146 | 5.8146 | 0.0 | 79.60 Neigh | 0.77664 | 0.77664 | 0.77664 | 0.0 | 10.63 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 2.55 Output | 0.012503 | 0.012503 | 0.012503 | 0.0 | 0.17 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.02 Other | | 0.5133 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 184 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094056 -378.69749 -378.69749 -221.85847 380.86986 45.398416 -1091.8437 -378.69749 0 1094100 -378.70103 -378.70103 -21.838939 -27.320009 -63.374939 25.178132 -378.70103 0 1094200 -378.70132 -378.70132 -8.1299381 -6.2512869 -13.590571 -4.5479567 -378.70132 0 1094300 -378.70133 -378.70133 -0.1519411 1.0283307 -0.66733523 -0.81681878 -378.70133 0 1094400 -378.70133 -378.70133 -0.12667206 1.1487972 0.14476866 -1.673582 -378.70133 0 1094500 -378.70133 -378.70133 -0.012614793 0.036916139 0.0018924709 -0.076652988 -378.70133 0 1094600 -378.70133 -378.70133 -0.00032593626 0.002492072 -0.0017879068 -0.001681974 -378.70133 0 1094700 -378.70133 -378.70133 -0.00010320512 -5.174292e-05 -7.4061907e-05 -0.00018381052 -378.70133 0 1094774 -378.70133 -378.70133 -2.4500958e-08 9.4169811e-07 -9.2819932e-07 -8.7001666e-08 -378.70133 0 Loop time of 6.94289 on 1 procs for 718 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 = -378.697494116 -378.70133439 -378.70133439 Force two-norm initial, final = 1.06556 5.17596e-09 Force max component initial, final = 0.9649 1.36915e-09 Final line search alpha, max atom move = 1 1.36915e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0876 | 5.0876 | 5.0876 | 0.0 | 73.28 Neigh | 0.87176 | 0.87176 | 0.87176 | 0.0 | 12.56 Comm | 0.35507 | 0.35507 | 0.35507 | 0.0 | 5.11 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.02 Other | | 0.6265 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094774 -378.82867 -378.82867 -246.78043 370.80642 54.610916 -1165.7586 -378.82867 0 1094800 -378.83256 -378.83256 -158.26251 -174.14111 -195.482 -105.16443 -378.83256 0 1094900 -378.83312 -378.83312 0.46232005 -13.591777 3.6659322 11.312805 -378.83312 0 1095000 -378.83314 -378.83314 -2.5245993 -2.1423401 -3.6624036 -1.7690541 -378.83314 0 1095100 -378.83314 -378.83314 0.86111553 0.55869464 1.0330124 0.9916396 -378.83314 0 1095200 -378.83314 -378.83314 0.02664839 -0.014546657 0.053625538 0.040866289 -378.83314 0 1095300 -378.83314 -378.83314 0.00022938883 -0.00016148886 -1.9752503e-06 0.00085163061 -378.83314 0 1095330 -378.83314 -378.83314 6.1769267e-05 0.00010327831 -6.7394356e-05 0.00014942385 -378.83314 0 Loop time of 5.28887 on 1 procs for 556 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.828672477 -378.833137947 -378.833137947 Force two-norm initial, final = 1.13236 6.81555e-07 Force max component initial, final = 1.02995 1.40916e-07 Final line search alpha, max atom move = 1 1.40916e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2552 | 4.2552 | 4.2552 | 0.0 | 80.46 Neigh | 0.52749 | 0.52749 | 0.52749 | 0.0 | 9.97 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 2.89 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.033703 | 0.033703 | 0.033703 | 0.0 | 0.64 Other | | 0.3191 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 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 : 1095330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095330 -378.96915 -378.96915 -214.32625 490.74377 79.309677 -1213.0322 -378.96915 0 1095400 -378.9741 -378.9741 -85.715466 -74.00733 -54.04926 -129.08981 -378.9741 0 1095500 -378.97423 -378.97423 -3.2184278 -7.1938972 6.8279215 -9.2893077 -378.97423 0 1095600 -378.97425 -378.97425 -0.53631432 0.96836 -0.79988114 -1.7774218 -378.97425 0 1095700 -378.97425 -378.97425 0.020580977 0.0639234 0.11664972 -0.11883019 -378.97425 0 1095800 -378.97425 -378.97425 0.0055737898 0.042726247 -0.052407544 0.026402666 -378.97425 0 1095900 -378.97425 -378.97425 0.00051399533 0.00033950849 -0.00053653951 0.001739017 -378.97425 0 1096000 -378.97425 -378.97425 4.3018479e-05 -0.00046359497 0.00083528 -0.00024262959 -378.97425 0 1096071 -378.97425 -378.97425 4.2911876e-06 -3.8273767e-05 4.7824031e-05 3.3232996e-06 -378.97425 0 Loop time of 7.12918 on 1 procs for 741 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 = -378.969154807 -378.974246822 -378.974246822 Force two-norm initial, final = 1.20988 5.55243e-08 Force max component initial, final = 1.07146 4.22351e-08 Final line search alpha, max atom move = 1 4.22351e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3274 | 5.3274 | 5.3274 | 0.0 | 74.73 Neigh | 0.67786 | 0.67786 | 0.67786 | 0.0 | 9.51 Comm | 0.38516 | 0.38516 | 0.38516 | 0.0 | 5.40 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.02 Other | | 0.7368 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 166 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 : 1096071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096071 -379.11201 -379.11201 -262.37307 453.77504 32.696742 -1273.591 -379.11201 0 1096100 -379.11673 -379.11673 -34.421152 -127.80829 -52.836908 77.38174 -379.11673 0 1096200 -379.11739 -379.11739 40.123179 46.46109 37.116913 36.791534 -379.11739 0 1096300 -379.11744 -379.11744 -5.9471655 -2.6135493 -6.3887508 -8.8391965 -379.11744 0 1096400 -379.11744 -379.11744 0.054639511 -0.55276788 -0.37916552 1.0958519 -379.11744 0 1096500 -379.11744 -379.11744 0.046771447 0.078909554 0.044830755 0.016574032 -379.11744 0 1096568 -379.11744 -379.11744 0.0019142436 0.007193963 0.0060596578 -0.0075108901 -379.11744 0 Loop time of 5.0043 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 = -379.112013781 -379.117442635 -379.117442635 Force two-norm initial, final = 1.247 1.07984e-05 Force max component initial, final = 1.12467 6.63388e-06 Final line search alpha, max atom move = 1 6.63388e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8875 | 3.8875 | 3.8875 | 0.0 | 77.68 Neigh | 0.63475 | 0.63475 | 0.63475 | 0.0 | 12.68 Comm | 0.20196 | 0.20196 | 0.20196 | 0.0 | 4.04 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.02 Other | | 0.2786 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 148 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 : 1096568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096568 -379.24936 -379.24936 -296.19023 380.24916 -6.1824013 -1262.6375 -379.24936 0 1096600 -379.25398 -379.25398 211.02482 158.32869 271.20235 203.54342 -379.25398 0 1096700 -379.25456 -379.25456 6.7544207 -42.392287 -25.257447 87.912996 -379.25456 0 1096800 -379.2546 -379.2546 -0.64378155 -1.1563771 0.11080614 -0.8857737 -379.2546 0 1096900 -379.2546 -379.2546 0.72700764 0.52816314 0.40560385 1.2472559 -379.2546 0 1097000 -379.2546 -379.2546 -0.0032564857 0.0090789465 -0.011001902 -0.0078465011 -379.2546 0 1097087 -379.2546 -379.2546 -0.0056037977 -0.0069076643 -0.0068601783 -0.0030435505 -379.2546 0 Loop time of 5.18461 on 1 procs for 519 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 = -379.249357112 -379.254599712 -379.254599712 Force two-norm initial, final = 1.21476 9.63206e-06 Force max component initial, final = 1.11472 6.09531e-06 Final line search alpha, max atom move = 1 6.09531e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7754 | 3.7754 | 3.7754 | 0.0 | 72.82 Neigh | 0.64852 | 0.64852 | 0.64852 | 0.0 | 12.51 Comm | 0.22459 | 0.22459 | 0.22459 | 0.0 | 4.33 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.02 Other | | 0.5346 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 142 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 : 1097087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097087 -379.3718 -379.3718 -289.51777 298.89276 83.080636 -1250.5267 -379.3718 0 1097100 -379.37514 -379.37514 233.4384 12.96309 -19.5449 706.89702 -379.37514 0 1097200 -379.37629 -379.37629 -15.173534 -10.783154 -71.62997 36.892523 -379.37629 0 1097300 -379.37643 -379.37643 3.1506301 -1.2780329 -0.55039539 11.280319 -379.37643 0 1097400 -379.37644 -379.37644 0.51887914 1.7580972 0.56876192 -0.77022171 -379.37644 0 1097500 -379.37644 -379.37644 0.6996088 1.6093183 0.21192793 0.27758017 -379.37644 0 1097600 -379.37644 -379.37644 -0.10485309 -0.036038821 0.45436637 -0.73288683 -379.37644 0 1097700 -379.37644 -379.37644 -0.0013748013 0.08528863 0.06993629 -0.15934932 -379.37644 0 1097800 -379.37644 -379.37644 0.0043922407 0.01297075 0.054465802 -0.05425983 -379.37644 0 1097900 -379.37644 -379.37644 0.00092357734 0.0020794991 -4.6766148e-06 0.0006959095 -379.37644 0 1098000 -379.37644 -379.37644 9.7296685e-07 -1.6422005e-05 1.6354622e-05 2.9862831e-06 -379.37644 0 1098100 -379.37644 -379.37644 -3.0671127e-08 -1.9606408e-08 -2.2861617e-08 -4.9545356e-08 -379.37644 0 1098200 -379.37644 -379.37644 7.4661706e-09 4.823662e-09 1.289082e-08 4.6840302e-09 -379.37644 0 1098214 -379.37644 -379.37644 -7.4636184e-10 -1.8231254e-09 -8.9758332e-10 4.8162324e-10 -379.37644 0 Loop time of 10.6718 on 1 procs for 1127 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 = -379.371803949 -379.376438069 -379.376438069 Force two-norm initial, final = 1.17894 4.7933e-12 Force max component initial, final = 1.10374 1.60827e-12 Final line search alpha, max atom move = 1 1.60827e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4965 | 8.4965 | 8.4965 | 0.0 | 79.62 Neigh | 0.92986 | 0.92986 | 0.92986 | 0.0 | 8.71 Comm | 0.35701 | 0.35701 | 0.35701 | 0.0 | 3.35 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.0025864 | 0.0025864 | 0.0025864 | 0.0 | 0.02 Other | | 0.8853 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 212 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098214 -379.4705 -379.4705 -172.53893 171.61732 154.94324 -844.17736 -379.4705 0 1098300 -379.47301 -379.47301 37.143338 25.58698 106.4535 -20.610463 -379.47301 0 1098400 -379.47305 -379.47305 -0.64022164 -0.23835728 -0.66025259 -1.0220551 -379.47305 0 1098500 -379.47306 -379.47306 0.52188769 0.46480394 2.4168674 -1.3160083 -379.47306 0 1098600 -379.47306 -379.47306 0.10270214 0.26956782 0.10043826 -0.061899676 -379.47306 0 1098700 -379.47306 -379.47306 0.001941361 0.0034760325 0.0026667221 -0.00031867159 -379.47306 0 1098776 -379.47306 -379.47306 0.00076074471 -0.0011618974 7.4771845e-06 0.0034366544 -379.47306 0 Loop time of 5.59361 on 1 procs for 562 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 = -379.470503253 -379.473056524 -379.473056524 Force two-norm initial, final = 0.810611 3.37843e-06 Force max component initial, final = 0.744862 3.03283e-06 Final line search alpha, max atom move = 1 3.03283e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2235 | 4.2235 | 4.2235 | 0.0 | 75.51 Neigh | 0.70988 | 0.70988 | 0.70988 | 0.0 | 12.69 Comm | 0.15662 | 0.15662 | 0.15662 | 0.0 | 2.80 Output | 0.016569 | 0.016569 | 0.016569 | 0.0 | 0.30 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.02 Other | | 0.4857 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 158 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098776 -379.53497 -379.53497 -87.228388 64.926177 223.12224 -549.73358 -379.53497 0 1098800 -379.53595 -379.53595 91.109715 39.721608 22.708384 210.89915 -379.53595 0 1098900 -379.5361 -379.5361 -54.868702 -64.93402 -72.843731 -26.828356 -379.5361 0 1099000 -379.53611 -379.53611 1.3889459 1.3939667 -0.37305461 3.1459256 -379.53611 0 1099100 -379.53611 -379.53611 -0.30177584 -1.9875174 -1.4372161 2.519406 -379.53611 0 1099200 -379.53611 -379.53611 -0.12881061 0.34966907 -0.21640244 -0.51969847 -379.53611 0 1099300 -379.53611 -379.53611 -0.050343967 -0.19112436 -0.0054077951 0.04550026 -379.53611 0 1099400 -379.53611 -379.53611 -0.0019677059 -0.0018628019 -0.0088336605 0.0047933448 -379.53611 0 1099436 -379.53611 -379.53611 -0.003444062 -0.0033479104 -0.0050954429 -0.0018888328 -379.53611 0 Loop time of 6.57092 on 1 procs for 660 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 = -379.53497378 -379.536110551 -379.536110551 Force two-norm initial, final = 0.551746 6.84491e-06 Force max component initial, final = 0.484987 4.49461e-06 Final line search alpha, max atom move = 1 4.49461e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7892 | 4.7892 | 4.7892 | 0.0 | 72.88 Neigh | 0.98715 | 0.98715 | 0.98715 | 0.0 | 15.02 Comm | 0.25869 | 0.25869 | 0.25869 | 0.0 | 3.94 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.02 Other | | 0.5341 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 196 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099436 -379.56365 -379.56365 -25.686791 -84.521778 242.81107 -235.34966 -379.56365 0 1099500 -379.56388 -379.56388 26.094118 26.909936 29.405023 21.967396 -379.56388 0 1099600 -379.56389 -379.56389 -0.49381294 -0.17561208 -1.3320748 0.026248034 -379.56389 0 1099700 -379.56389 -379.56389 -0.20805756 -0.38730707 -0.21184788 -0.025017737 -379.56389 0 1099800 -379.56389 -379.56389 -0.096222932 -0.033632453 -0.055685718 -0.19935063 -379.56389 0 1099900 -379.56389 -379.56389 -0.0073040128 -0.01879739 -0.0014939286 -0.0016207194 -379.56389 0 1100000 -379.56389 -379.56389 -1.0932377e-06 0.00050084698 -0.00021708816 -0.00028703854 -379.56389 0 1100025 -379.56389 -379.56389 -0.00018608207 -0.00027444839 -0.00018839145 -9.5406368e-05 -379.56389 0 Loop time of 5.55378 on 1 procs for 589 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 = -379.563647847 -379.563890675 -379.563890675 Force two-norm initial, final = 0.3165 3.06934e-07 Force max component initial, final = 0.214198 2.42113e-07 Final line search alpha, max atom move = 1 2.42113e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2253 | 4.2253 | 4.2253 | 0.0 | 76.08 Neigh | 0.53588 | 0.53588 | 0.53588 | 0.0 | 9.65 Comm | 0.20875 | 0.20875 | 0.20875 | 0.0 | 3.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.01865 | 0.01865 | 0.01865 | 0.0 | 0.34 Other | | 0.5649 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 110 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 : 1100025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100025 -379.55658 -379.55658 -59.049623 -410.06532 180.64136 52.275089 -379.55658 0 1100100 -379.55666 -379.55666 1.8566578 1.0185301 3.1503566 1.4010866 -379.55666 0 1100200 -379.55666 -379.55666 0.093919213 -0.72706974 0.17271826 0.83610912 -379.55666 0 1100300 -379.55666 -379.55666 0.055335734 0.0082801116 0.014906247 0.14282084 -379.55666 0 1100318 -379.55666 -379.55666 0.022338539 -0.12106019 0.16023533 0.027840481 -379.55666 0 Loop time of 2.59559 on 1 procs for 293 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -379.556577945 -379.556657191 -379.556657191 Force two-norm initial, final = 0.398885 0.000184202 Force max component initial, final = 0.361734 0.000141325 Final line search alpha, max atom move = 0.25 3.53312e-05 Iterations, force evaluations = 293 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0725 | 2.0725 | 2.0725 | 0.0 | 79.85 Neigh | 0.095329 | 0.095329 | 0.095329 | 0.0 | 3.67 Comm | 0.18406 | 0.18406 | 0.18406 | 0.0 | 7.09 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.02 Other | | 0.243 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100318 -379.51777 -379.51777 163.47225 -375.15264 274.48647 591.08291 -379.51777 0 1100400 -379.51862 -379.51862 21.94152 24.457105 1.3390639 40.028392 -379.51862 0 1100500 -379.51868 -379.51868 7.2481932 4.0670232 5.8992811 11.778275 -379.51868 0 1100600 -379.51869 -379.51869 5.2386085 9.982119 2.5620502 3.1716562 -379.51869 0 1100700 -379.51869 -379.51869 -1.1369634 -2.2271452 -5.4351512 4.2514063 -379.51869 0 1100800 -379.51869 -379.51869 0.12149209 0.1550317 -0.15776624 0.3672108 -379.51869 0 1100900 -379.51869 -379.51869 -0.014951067 -0.0085993189 -0.0061385532 -0.030115328 -379.51869 0 1101000 -379.51869 -379.51869 0.0013283357 0.0015049556 0.00038215228 0.0020978992 -379.51869 0 1101100 -379.51869 -379.51869 -2.2775646e-09 3.9872889e-09 1.1336658e-08 -2.2156641e-08 -379.51869 0 1101115 -379.51869 -379.51869 1.5677735e-07 1.5159539e-07 1.9913247e-07 1.1960418e-07 -379.51869 0 Loop time of 7.65863 on 1 procs for 797 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 = -379.517774914 -379.518691777 -379.518691777 Force two-norm initial, final = 0.673722 2.53239e-10 Force max component initial, final = 0.521394 1.7565e-10 Final line search alpha, max atom move = 1 1.7565e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7685 | 5.7685 | 5.7685 | 0.0 | 75.32 Neigh | 0.7628 | 0.7628 | 0.7628 | 0.0 | 9.96 Comm | 0.41959 | 0.41959 | 0.41959 | 0.0 | 5.48 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017745 | 0.0017745 | 0.0017745 | 0.0 | 0.02 Other | | 0.7056 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 176 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101115 -379.45465 -379.45465 186.23166 -466.72434 332.22737 693.19196 -379.45465 0 1101200 -379.45627 -379.45627 22.832733 -9.822127 12.197058 66.123267 -379.45627 0 1101300 -379.45635 -379.45635 1.7807099 2.0059104 2.9427667 0.3934525 -379.45635 0 1101400 -379.45636 -379.45636 -0.13470984 -0.67777191 -0.68229494 0.95593734 -379.45636 0 1101500 -379.45636 -379.45636 -0.015441654 -0.2473023 -0.13755606 0.3385334 -379.45636 0 1101600 -379.45636 -379.45636 -0.016837709 -0.048450954 0.035053398 -0.03711557 -379.45636 0 1101700 -379.45636 -379.45636 3.5023014e-06 0.044155113 0.022589654 -0.066734261 -379.45636 0 1101800 -379.45636 -379.45636 0.0047972889 0.0050028808 0.0031128279 0.006276158 -379.45636 0 1101887 -379.45636 -379.45636 -3.6144442e-05 -0.00068703652 0.00092280575 -0.00034420256 -379.45636 0 Loop time of 7.56287 on 1 procs for 772 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 = -379.454651856 -379.456362572 -379.456362572 Force two-norm initial, final = 0.812088 1.06686e-06 Force max component initial, final = 0.611541 8.14111e-07 Final line search alpha, max atom move = 1 8.14111e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7575 | 5.7575 | 5.7575 | 0.0 | 76.13 Neigh | 0.95542 | 0.95542 | 0.95542 | 0.0 | 12.63 Comm | 0.27067 | 0.27067 | 0.27067 | 0.0 | 3.58 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.02 Other | | 0.5772 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 203 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101887 -379.3777 -379.3777 117.47898 -515.46197 333.96588 533.93304 -379.3777 0 1101900 -379.37905 -379.37905 -9.9746898 24.067265 11.381596 -65.37293 -379.37905 0 1102000 -379.37927 -379.37927 5.9332432 3.8165741 0.67675409 13.306401 -379.37927 0 1102100 -379.37928 -379.37928 -0.097390057 -0.69787124 -0.16190874 0.56760981 -379.37928 0 1102200 -379.37928 -379.37928 0.17008907 0.020152439 0.15803608 0.33207868 -379.37928 0 1102300 -379.37928 -379.37928 0.0080218121 0.015953259 -0.020535133 0.02864731 -379.37928 0 1102400 -379.37928 -379.37928 0.0017905756 0.015429081 0.0029485705 -0.013005925 -379.37928 0 1102500 -379.37928 -379.37928 1.3451472e-06 -5.8584879e-06 4.4204174e-06 5.4735121e-06 -379.37928 0 1102593 -379.37928 -379.37928 -2.5483122e-06 -1.9148535e-06 -2.9673849e-06 -2.7626982e-06 -379.37928 0 Loop time of 6.45588 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.377697089 -379.379281896 -379.379281896 Force two-norm initial, final = 0.747394 4.13055e-09 Force max component initial, final = 0.471126 2.61807e-09 Final line search alpha, max atom move = 1 2.61807e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2863 | 5.2863 | 5.2863 | 0.0 | 81.88 Neigh | 0.47059 | 0.47059 | 0.47059 | 0.0 | 7.29 Comm | 0.21385 | 0.21385 | 0.21385 | 0.0 | 3.31 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.28 Other | | 0.4668 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 1102593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102593 -379.29277 -379.29277 157.48531 -614.29973 305.21786 781.53781 -379.29277 0 1102600 -379.29415 -379.29415 151.91599 218.82272 -84.296014 321.22127 -379.29415 0 1102700 -379.29487 -379.29487 4.3347046 5.9529672 -5.2717621 12.322909 -379.29487 0 1102800 -379.2949 -379.2949 0.96164517 0.60394758 4.3678692 -2.0868813 -379.2949 0 1102900 -379.2949 -379.2949 -0.39145708 0.3560617 -0.76511863 -0.76531432 -379.2949 0 1103000 -379.2949 -379.2949 -0.043548218 -0.22081269 0.17719603 -0.087027992 -379.2949 0 1103065 -379.2949 -379.2949 0.014350437 0.014262947 0.019419703 0.0093686605 -379.2949 0 Loop time of 4.60141 on 1 procs for 472 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 = -379.29277157 -379.294900291 -379.294900291 Force two-norm initial, final = 0.945511 2.96515e-05 Force max component initial, final = 0.689672 1.71362e-05 Final line search alpha, max atom move = 1 1.71362e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4459 | 3.4459 | 3.4459 | 0.0 | 74.89 Neigh | 0.53355 | 0.53355 | 0.53355 | 0.0 | 11.60 Comm | 0.21432 | 0.21432 | 0.21432 | 0.0 | 4.66 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.03 Other | | 0.4063 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1103065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103065 -379.20857 -379.20857 88.840717 -591.14539 271.09023 586.57731 -379.20857 0 1103100 -379.21035 -379.21035 0.792014 21.027245 66.874832 -85.526036 -379.21035 0 1103200 -379.21066 -379.21066 4.8988412 7.300917 -3.4974169 10.893023 -379.21066 0 1103300 -379.21068 -379.21068 -13.036064 -15.485811 -4.96016 -18.662223 -379.21068 0 1103400 -379.21068 -379.21068 -0.63293365 -0.6952343 -0.40750568 -0.79606097 -379.21068 0 1103500 -379.21068 -379.21068 -0.068801768 -0.18389593 -0.022553933 4.4556363e-05 -379.21068 0 1103600 -379.21068 -379.21068 -0.021632765 -0.072395913 -0.031213857 0.038711475 -379.21068 0 1103700 -379.21068 -379.21068 -0.0019152129 -0.013092024 -0.079966474 0.087312859 -379.21068 0 1103800 -379.21068 -379.21068 0.042034807 0.047482118 0.035224033 0.043398269 -379.21068 0 1103900 -379.21068 -379.21068 2.3651503e-05 1.7284757e-05 2.5136418e-05 2.8533335e-05 -379.21068 0 1103932 -379.21068 -379.21068 1.8409248e-05 2.540962e-05 -5.9330479e-06 3.575117e-05 -379.21068 0 Loop time of 8.05446 on 1 procs for 867 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 = -379.208572943 -379.2106842 -379.2106842 Force two-norm initial, final = 0.803307 4.27152e-08 Force max component initial, final = 0.521728 3.15486e-08 Final line search alpha, max atom move = 1 3.15486e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5979 | 6.5979 | 6.5979 | 0.0 | 81.92 Neigh | 0.54158 | 0.54158 | 0.54158 | 0.0 | 6.72 Comm | 0.34063 | 0.34063 | 0.34063 | 0.0 | 4.23 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.03 Other | | 0.5719 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 128 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 : 1103932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103932 -379.13248 -379.13248 147.19198 -448.1812 243.5593 646.19783 -379.13248 0 1104000 -379.13398 -379.13398 -19.720439 -2.5000585 -31.984417 -24.676841 -379.13398 0 1104100 -379.13404 -379.13404 1.3791357 3.6939878 1.7473291 -1.3039097 -379.13404 0 1104200 -379.13404 -379.13404 3.1973592 2.7812441 2.0188611 4.7919725 -379.13404 0 1104300 -379.13404 -379.13404 0.14338392 0.13650984 0.13253167 0.16111025 -379.13404 0 1104361 -379.13404 -379.13404 0.029758678 0.083499381 -0.057173271 0.062949924 -379.13404 0 Loop time of 4.01292 on 1 procs for 429 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 = -379.132477108 -379.134037279 -379.134037279 Force two-norm initial, final = 0.754909 0.000107437 Force max component initial, final = 0.570435 7.37345e-05 Final line search alpha, max atom move = 1 7.37345e-05 Iterations, force evaluations = 429 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0769 | 3.0769 | 3.0769 | 0.0 | 76.67 Neigh | 0.25761 | 0.25761 | 0.25761 | 0.0 | 6.42 Comm | 0.20891 | 0.20891 | 0.20891 | 0.0 | 5.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.05 Other | | 0.4673 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104361 -379.06962 -379.06962 121.99351 -374.08898 156.52888 583.54064 -379.06962 0 1104400 -379.07065 -379.07065 -46.573989 -36.57415 -62.093201 -41.054614 -379.07065 0 1104500 -379.07073 -379.07073 2.4966808 6.427681 4.8237392 -3.7613778 -379.07073 0 1104600 -379.07073 -379.07073 -1.1390108 -0.99242857 -1.2677223 -1.1568815 -379.07073 0 1104700 -379.07073 -379.07073 0.08184642 -0.39073093 -0.18796463 0.82423481 -379.07073 0 1104800 -379.07073 -379.07073 0.030337988 0.023550431 0.03151869 0.035944844 -379.07073 0 1104883 -379.07073 -379.07073 -0.0060427526 -0.0055023719 -0.0080291704 -0.0045967156 -379.07073 0 Loop time of 4.77654 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.069617519 -379.070734488 -379.070734488 Force two-norm initial, final = 0.649308 1.18153e-05 Force max component initial, final = 0.51519 7.08888e-06 Final line search alpha, max atom move = 1 7.08888e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7355 | 3.7355 | 3.7355 | 0.0 | 78.20 Neigh | 0.34759 | 0.34759 | 0.34759 | 0.0 | 7.28 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 3.36 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.02 Other | | 0.5316 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 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 : 1104883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104883 -379.02363 -379.02363 66.19092 -325.23373 101.25926 422.54723 -379.02363 0 1104900 -379.02407 -379.02407 8.6818907 -1.8995979 -54.61528 82.56055 -379.02407 0 1105000 -379.02421 -379.02421 -11.297348 -11.335481 -12.400275 -10.156288 -379.02421 0 1105100 -379.02421 -379.02421 1.6102128 3.9637514 -0.34964858 1.2165355 -379.02421 0 1105200 -379.02421 -379.02421 0.13130675 -0.33084351 0.26714497 0.45761878 -379.02421 0 1105300 -379.02421 -379.02421 -0.46310346 -0.17148241 -0.66743164 -0.55039633 -379.02421 0 1105400 -379.02421 -379.02421 -0.0011954826 -0.00072411385 -0.0018600476 -0.0010022862 -379.02421 0 1105500 -379.02421 -379.02421 -1.3461326e-05 -1.0660042e-05 -3.5120163e-06 -2.6211919e-05 -379.02421 0 1105600 -379.02421 -379.02421 8.803272e-09 -3.1297249e-08 2.5054538e-06 -2.4477467e-06 -379.02421 0 1105632 -379.02421 -379.02421 6.4069103e-07 1.0814606e-06 -3.9650146e-07 1.237114e-06 -379.02421 0 Loop time of 6.67735 on 1 procs for 749 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 = -379.023629561 -379.024212046 -379.024212046 Force two-norm initial, final = 0.493981 1.50919e-09 Force max component initial, final = 0.373094 1.09224e-09 Final line search alpha, max atom move = 1 1.09224e-09 Iterations, force evaluations = 749 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3274 | 5.3274 | 5.3274 | 0.0 | 79.78 Neigh | 0.27931 | 0.27931 | 0.27931 | 0.0 | 4.18 Comm | 0.34667 | 0.34667 | 0.34667 | 0.0 | 5.19 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.02 Other | | 0.722 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105632 -378.99579 -378.99579 55.980778 -162.40341 75.665313 254.68043 -378.99579 0 1105700 -378.99599 -378.99599 0.23446364 -0.15988102 1.4943196 -0.63104767 -378.99599 0 1105800 -378.996 -378.996 2.8949388 4.3360588 1.2831236 3.0656342 -378.996 0 1105900 -378.996 -378.996 -0.10877117 -0.26985574 -0.10476987 0.048312088 -378.996 0 1106000 -378.996 -378.996 -0.0043641342 0.0048363252 -0.013679189 -0.0042495389 -378.996 0 1106046 -378.996 -378.996 -0.13842115 -0.16128695 -0.12537282 -0.12860368 -378.996 0 Loop time of 3.74449 on 1 procs for 414 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 = -378.995786733 -378.995998795 -378.995998795 Force two-norm initial, final = 0.284241 0.000214503 Force max component initial, final = 0.224888 0.000142437 Final line search alpha, max atom move = 1 0.000142437 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1712 | 3.1712 | 3.1712 | 0.0 | 84.69 Neigh | 0.20215 | 0.20215 | 0.20215 | 0.0 | 5.40 Comm | 0.075603 | 0.075603 | 0.075603 | 0.0 | 2.02 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.02 Other | | 0.2945 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 1106046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106046 -378.98754 -378.98754 -28.524531 -113.11819 20.532359 7.0122375 -378.98754 0 1106100 -378.98757 -378.98757 -0.58693106 -1.2043488 -0.28925528 -0.26718913 -378.98757 0 1106200 -378.98757 -378.98757 1.530478 1.1346519 2.0305503 1.4262317 -378.98757 0 1106300 -378.98757 -378.98757 -0.14608318 -1.0808101 0.14642408 0.49613652 -378.98757 0 1106400 -378.98757 -378.98757 -2.7083454 -4.997657 -1.4310196 -1.6963597 -378.98757 0 1106500 -378.98757 -378.98757 -0.16261066 -0.14766024 -0.26610651 -0.074065237 -378.98757 0 1106600 -378.98757 -378.98757 -0.005265079 -0.023104954 0.017773471 -0.010463754 -378.98757 0 1106700 -378.98757 -378.98757 -1.4553475e-05 3.6941522e-05 9.3359215e-06 -8.9937867e-05 -378.98757 0 1106800 -378.98757 -378.98757 -2.9379111e-09 -1.6418986e-07 2.4159974e-07 -8.6223612e-08 -378.98757 0 1106875 -378.98757 -378.98757 2.6882629e-09 3.5304029e-10 8.4951342e-09 -7.8338574e-10 -378.98757 0 Loop time of 7.08509 on 1 procs for 829 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 = -378.987542543 -378.987573637 -378.987573637 Force two-norm initial, final = 0.104442 1.05535e-11 Force max component initial, final = 0.0998905 7.50141e-12 Final line search alpha, max atom move = 1 7.50141e-12 Iterations, force evaluations = 829 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9926 | 5.9926 | 5.9926 | 0.0 | 84.58 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 0.27 Comm | 0.37385 | 0.37385 | 0.37385 | 0.0 | 5.28 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.25 Other | | 0.6815 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 1106875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106875 -379.00037 -379.00037 -116.70866 -9.0399505 -93.69543 -247.39061 -379.00037 0 1106900 -379.00048 -379.00048 34.751205 55.545002 35.9956 12.713013 -379.00048 0 1107000 -379.00051 -379.00051 -1.2126474 0.24871062 -4.0818849 0.19523212 -379.00051 0 1107100 -379.00051 -379.00051 -0.12456579 -0.26373992 0.13004259 -0.24000002 -379.00051 0 1107200 -379.00051 -379.00051 0.60256944 0.37624661 0.58174519 0.84971651 -379.00051 0 1107300 -379.00051 -379.00051 -0.1701737 -0.072587641 -0.25020038 -0.18773307 -379.00051 0 1107400 -379.00051 -379.00051 -0.00054624335 -0.00059751067 -0.00036978713 -0.00067143227 -379.00051 0 1107500 -379.00051 -379.00051 -3.352309e-06 -4.7104444e-06 -2.251127e-06 -3.0953556e-06 -379.00051 0 1107600 -379.00051 -379.00051 1.6602158e-07 1.2273579e-07 1.2879153e-07 2.4653743e-07 -379.00051 0 1107700 -379.00051 -379.00051 -2.6272441e-08 -5.8047097e-08 -6.3405787e-08 4.263556e-08 -379.00051 0 1107737 -379.00051 -379.00051 -1.5341842e-08 -3.2491421e-08 1.8600285e-09 -1.5394135e-08 -379.00051 0 Loop time of 7.51481 on 1 procs for 862 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 = -379.000367219 -379.000505929 -379.000505929 Force two-norm initial, final = 0.238959 3.32285e-11 Force max component initial, final = 0.218457 2.86886e-11 Final line search alpha, max atom move = 1 2.86886e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3106 | 6.3106 | 6.3106 | 0.0 | 83.98 Neigh | 0.2016 | 0.2016 | 0.2016 | 0.0 | 2.68 Comm | 0.40074 | 0.40074 | 0.40074 | 0.0 | 5.33 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Modify | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.24 Other | | 0.5833 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 1107737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107737 -379.03396 -379.03396 -109.14139 199.71517 -149.30487 -377.83448 -379.03396 0 1107800 -379.03435 -379.03435 3.3478574 -7.3299852 -4.5224483 21.896006 -379.03435 0 1107900 -379.03437 -379.03437 0.13790125 1.1035891 0.41224203 -1.1021274 -379.03437 0 1108000 -379.03437 -379.03437 -0.01986826 -0.060537527 0.062448494 -0.061515747 -379.03437 0 1108100 -379.03437 -379.03437 1.2756605e-05 -0.0015585605 -0.0015390767 0.003135907 -379.03437 0 1108200 -379.03437 -379.03437 -1.3500894e-07 -1.0688787e-07 -1.293192e-07 -1.6881976e-07 -379.03437 0 1108300 -379.03437 -379.03437 2.0382715e-07 3.0020658e-07 3.3449191e-08 2.7782567e-07 -379.03437 0 1108372 -379.03437 -379.03437 1.1432363e-10 6.1074553e-09 -3.6295201e-09 -2.1349643e-09 -379.03437 0 Loop time of 5.65654 on 1 procs for 635 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 = -379.033963145 -379.034372616 -379.034372616 Force two-norm initial, final = 0.410985 8.60533e-12 Force max component initial, final = 0.333614 5.39164e-12 Final line search alpha, max atom move = 1 5.39164e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7334 | 4.7334 | 4.7334 | 0.0 | 83.68 Neigh | 0.29454 | 0.29454 | 0.29454 | 0.0 | 5.21 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 1.98 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.32 Other | | 0.4988 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1108372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108372 -379.08604 -379.08604 -96.043979 408.82388 -98.391885 -598.56393 -379.08604 0 1108400 -379.08693 -379.08693 12.317147 0.50320374 7.8767527 28.571485 -379.08693 0 1108500 -379.08709 -379.08709 10.175947 14.020038 6.6735246 9.834278 -379.08709 0 1108600 -379.0871 -379.0871 0.4295147 -1.2407147 1.7247311 0.80452771 -379.0871 0 1108700 -379.0871 -379.0871 0.66738697 -0.045610491 0.76853726 1.2792341 -379.0871 0 1108800 -379.0871 -379.0871 -2.6930946 -0.33360129 -5.2196215 -2.5260609 -379.0871 0 1108900 -379.0871 -379.0871 0.013122987 0.02895363 0.0043262623 0.0060890699 -379.0871 0 1109000 -379.0871 -379.0871 1.8662802e-06 5.0339543e-06 -9.4857343e-06 1.0050621e-05 -379.0871 0 1109100 -379.0871 -379.0871 -1.2553999e-06 -1.3436407e-06 -1.1442748e-06 -1.2782843e-06 -379.0871 0 1109200 -379.0871 -379.0871 -2.1892659e-08 -3.1962082e-08 -1.3782416e-08 -1.9933477e-08 -379.0871 0 1109277 -379.0871 -379.0871 -6.9077346e-09 -1.1300307e-08 -3.1694659e-09 -6.253431e-09 -379.0871 0 Loop time of 8.05484 on 1 procs for 905 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 = -379.086044911 -379.087102807 -379.087102807 Force two-norm initial, final = 0.661131 1.35647e-11 Force max component initial, final = 0.52846 9.97392e-12 Final line search alpha, max atom move = 1 9.97392e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7693 | 6.7693 | 6.7693 | 0.0 | 84.04 Neigh | 0.36395 | 0.36395 | 0.36395 | 0.0 | 4.52 Comm | 0.28416 | 0.28416 | 0.28416 | 0.0 | 3.53 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.03 Other | | 0.635 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109277 -379.15479 -379.15479 -174.09387 314.89106 -197.83645 -639.33623 -379.15479 0 1109300 -379.15601 -379.15601 220.46959 134.05827 140.40444 386.94606 -379.15601 0 1109400 -379.15633 -379.15633 -4.638803 -5.3647781 -3.1489543 -5.4026766 -379.15633 0 1109500 -379.15636 -379.15636 -3.141986 -2.7724848 -6.2310171 -0.42245627 -379.15636 0 1109600 -379.15636 -379.15636 1.0696043 -0.0051750379 0.96719452 2.2467934 -379.15636 0 1109700 -379.15636 -379.15636 0.036305669 0.5440899 0.41355869 -0.84873159 -379.15636 0 1109800 -379.15636 -379.15636 -0.1354249 -0.5309444 0.067337319 0.057332379 -379.15636 0 1109900 -379.15636 -379.15636 -0.078982446 -0.17373641 0.17359103 -0.23680196 -379.15636 0 1110000 -379.15636 -379.15636 -0.0056631313 -0.012855623 -0.063430429 0.059296658 -379.15636 0 1110100 -379.15636 -379.15636 -0.013718845 -0.013602539 -0.020342614 -0.0072113823 -379.15636 0 1110200 -379.15636 -379.15636 -0.0025812207 -0.0023184709 -0.00087446929 -0.0045507219 -379.15636 0 1110300 -379.15636 -379.15636 -0.0025263184 -0.0023089848 -0.0045635721 -0.0007063983 -379.15636 0 1110400 -379.15636 -379.15636 3.3555706e-07 -4.925928e-06 6.0714589e-06 -1.3885969e-07 -379.15636 0 1110500 -379.15636 -379.15636 3.5632923e-09 5.5969122e-09 3.9592466e-09 1.1337182e-09 -379.15636 0 1110508 -379.15636 -379.15636 -1.9237802e-09 -3.2326394e-09 -1.2132311e-09 -1.32547e-09 -379.15636 0 Loop time of 10.9504 on 1 procs for 1231 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 = -379.154791157 -379.156359767 -379.156359767 Force two-norm initial, final = 0.67796 5.47221e-12 Force max component initial, final = 0.564396 2.85268e-12 Final line search alpha, max atom move = 1 2.85268e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9081 | 8.9081 | 8.9081 | 0.0 | 81.35 Neigh | 0.43093 | 0.43093 | 0.43093 | 0.0 | 3.94 Comm | 0.45934 | 0.45934 | 0.45934 | 0.0 | 4.19 Output | 0.016844 | 0.016844 | 0.016844 | 0.0 | 0.15 Modify | 0.01911 | 0.01911 | 0.01911 | 0.0 | 0.17 Other | | 1.116 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1110508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110508 -379.23618 -379.23618 -149.61372 506.77645 -227.35227 -728.26532 -379.23618 0 1110600 -379.23805 -379.23805 8.3085027 59.078567 -5.2466236 -28.906436 -379.23805 0 1110700 -379.2381 -379.2381 0.30307146 0.1094989 -0.33645221 1.1361677 -379.2381 0 1110800 -379.2381 -379.2381 -0.34516082 -0.91090677 -0.26675501 0.14217933 -379.2381 0 1110900 -379.2381 -379.2381 0.027880728 0.014702445 0.038689459 0.030250279 -379.2381 0 1110993 -379.2381 -379.2381 -0.00087803266 -0.0014552799 0.00014343539 -0.0013222535 -379.2381 0 Loop time of 4.61106 on 1 procs for 485 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 = -379.236177192 -379.2381025 -379.2381025 Force two-norm initial, final = 0.834531 3.46339e-06 Force max component initial, final = 0.642768 1.28392e-06 Final line search alpha, max atom move = 1 1.28392e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.201 | 3.201 | 3.201 | 0.0 | 69.42 Neigh | 0.55013 | 0.55013 | 0.55013 | 0.0 | 11.93 Comm | 0.26285 | 0.26285 | 0.26285 | 0.0 | 5.70 Output | 0.017168 | 0.017168 | 0.017168 | 0.0 | 0.37 Modify | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.38 Other | | 0.5626 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1110993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110993 -379.32415 -379.32415 -161.1418 559.92761 -266.16782 -777.18519 -379.32415 0 1111000 -379.32551 -379.32551 -12.57185 -66.536404 112.19309 -83.372233 -379.32551 0 1111100 -379.32621 -379.32621 41.578924 26.728786 35.589949 62.418037 -379.32621 0 1111200 -379.32627 -379.32627 0.7151699 1.5128853 2.0831309 -1.4505065 -379.32627 0 1111300 -379.32627 -379.32627 -0.11774654 -0.2062529 -0.19901149 0.052024762 -379.32627 0 1111400 -379.32627 -379.32627 -0.12222343 -0.26856811 -0.1739309 0.075828727 -379.32627 0 1111500 -379.32627 -379.32627 -0.00028387743 0.00040479505 -6.7065285e-06 -0.0012497208 -379.32627 0 1111600 -379.32627 -379.32627 -4.5888482e-07 4.6724946e-07 -3.6713143e-06 1.8274104e-06 -379.32627 0 1111603 -379.32627 -379.32627 1.5468686e-06 1.5856369e-06 1.2664951e-06 1.7884739e-06 -379.32627 0 Loop time of 6.31416 on 1 procs for 610 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 = -379.324146724 -379.326270961 -379.326270961 Force two-norm initial, final = 0.904838 4.22861e-09 Force max component initial, final = 0.685828 1.57845e-09 Final line search alpha, max atom move = 1 1.57845e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4977 | 4.4977 | 4.4977 | 0.0 | 71.23 Neigh | 1.0379 | 1.0379 | 1.0379 | 0.0 | 16.44 Comm | 0.23714 | 0.23714 | 0.23714 | 0.0 | 3.76 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.28 Other | | 0.5235 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 233 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111603 -379.41054 -379.41054 -132.97647 594.42273 -287.08266 -706.26948 -379.41054 0 1111700 -379.41244 -379.41244 61.649071 44.009025 55.365994 85.572194 -379.41244 0 1111800 -379.41248 -379.41248 1.5842456 2.6387446 4.9206789 -2.8066867 -379.41248 0 1111900 -379.41248 -379.41248 0.026281065 0.039133309 0.021815611 0.017894276 -379.41248 0 1112000 -379.41248 -379.41248 -0.010111952 -0.0058133439 -0.0030495853 -0.021472928 -379.41248 0 1112100 -379.41248 -379.41248 -7.724961e-07 6.1763092e-06 -1.6971168e-06 -6.7966807e-06 -379.41248 0 1112179 -379.41248 -379.41248 -8.5582069e-07 -9.8643267e-07 -5.951488e-08 -1.5215145e-06 -379.41248 0 Loop time of 5.55303 on 1 procs for 576 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 = -379.410541792 -379.412478434 -379.412478434 Force two-norm initial, final = 0.879496 2.70515e-09 Force max component initial, final = 0.62316 1.34266e-09 Final line search alpha, max atom move = 1 1.34266e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.229 | 4.229 | 4.229 | 0.0 | 76.16 Neigh | 0.64113 | 0.64113 | 0.64113 | 0.0 | 11.55 Comm | 0.31497 | 0.31497 | 0.31497 | 0.0 | 5.67 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.02 Other | | 0.3665 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 132 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 : 1112179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112179 -379.48651 -379.48651 -160.55933 513.45376 -330.62466 -664.5071 -379.48651 0 1112200 -379.48792 -379.48792 42.756765 -78.095587 59.403271 146.96261 -379.48792 0 1112300 -379.48814 -379.48814 4.6298913 4.0002387 5.8407715 4.0486638 -379.48814 0 1112400 -379.48815 -379.48815 0.59957541 1.4113489 2.5314545 -2.1440771 -379.48815 0 1112500 -379.48815 -379.48815 -0.14611956 -0.028965298 -0.018975932 -0.39041745 -379.48815 0 1112600 -379.48815 -379.48815 0.077029182 0.1427681 0.01922672 0.069092721 -379.48815 0 1112700 -379.48815 -379.48815 -1.1202653e-06 -0.00033440693 0.00048944122 -0.00015839509 -379.48815 0 1112715 -379.48815 -379.48815 -0.00014891834 -6.7983214e-05 -0.00013729461 -0.00024147721 -379.48815 0 Loop time of 5.16323 on 1 procs for 536 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 = -379.486508581 -379.488149584 -379.488149584 Force two-norm initial, final = 0.819082 2.70144e-07 Force max component initial, final = 0.586244 2.1306e-07 Final line search alpha, max atom move = 1 2.1306e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8574 | 3.8574 | 3.8574 | 0.0 | 74.71 Neigh | 0.59489 | 0.59489 | 0.59489 | 0.0 | 11.52 Comm | 0.23794 | 0.23794 | 0.23794 | 0.0 | 4.61 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.017505 | 0.017505 | 0.017505 | 0.0 | 0.34 Other | | 0.4552 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112715 -379.54184 -379.54184 -97.179501 510.23517 -322.91991 -478.85377 -379.54184 0 1112800 -379.54274 -379.54274 -12.385907 -28.360914 -20.670582 11.873774 -379.54274 0 1112900 -379.54276 -379.54276 0.17948821 1.2331701 0.74197705 -1.4366825 -379.54276 0 1113000 -379.54276 -379.54276 0.12653206 -0.033774258 -0.04044274 0.45381318 -379.54276 0 1113100 -379.54276 -379.54276 -0.013085477 0.029313634 0.14077054 -0.20934061 -379.54276 0 1113200 -379.54276 -379.54276 -0.00040061898 0.00065720811 -0.0019783322 0.00011926711 -379.54276 0 1113300 -379.54276 -379.54276 -3.7944588e-07 -3.9059785e-07 -2.7334464e-07 -4.7439514e-07 -379.54276 0 1113400 -379.54276 -379.54276 -4.6975698e-07 6.8448041e-07 6.7887686e-08 -2.1616391e-06 -379.54276 0 1113479 -379.54276 -379.54276 -8.2059662e-09 -1.5404736e-08 -7.2890894e-09 -1.924073e-09 -379.54276 0 Loop time of 7.10867 on 1 procs for 764 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 = -379.54183771 -379.542763859 -379.542763859 Force two-norm initial, final = 0.694259 2.15261e-11 Force max component initial, final = 0.450082 1.35835e-11 Final line search alpha, max atom move = 1 1.35835e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.601 | 5.601 | 5.601 | 0.0 | 78.79 Neigh | 0.67103 | 0.67103 | 0.67103 | 0.0 | 9.44 Comm | 0.32026 | 0.32026 | 0.32026 | 0.0 | 4.51 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.02 Other | | 0.5144 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 144 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 : 1113479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113479 -379.5685 -379.5685 -21.833058 424.54562 -224.3332 -265.71159 -379.5685 0 1113500 -379.56874 -379.56874 -11.591239 -22.18653 3.4117568 -15.998944 -379.56874 0 1113600 -379.56878 -379.56878 1.7414399 1.1325382 7.0169429 -2.9251613 -379.56878 0 1113700 -379.56879 -379.56879 -0.65602314 0.97819136 -1.837476 -1.1087847 -379.56879 0 1113800 -379.56879 -379.56879 -0.044409868 0.12720152 0.020776966 -0.28120809 -379.56879 0 1113900 -379.56879 -379.56879 0.00091908469 0.0035952546 -0.0058853504 0.0050473499 -379.56879 0 1114000 -379.56879 -379.56879 -3.8230829e-06 1.858867e-05 9.2417968e-05 -0.00012247589 -379.56879 0 1114083 -379.56879 -379.56879 1.2030945e-09 7.3783206e-07 -5.1663319e-07 -2.1758959e-07 -379.56879 0 Loop time of 5.35196 on 1 procs for 604 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 = -379.568502464 -379.568786022 -379.568786022 Force two-norm initial, final = 0.489023 2.063e-09 Force max component initial, final = 0.374465 6.50627e-10 Final line search alpha, max atom move = 1 6.50627e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3689 | 4.3689 | 4.3689 | 0.0 | 81.63 Neigh | 0.27984 | 0.27984 | 0.27984 | 0.0 | 5.23 Comm | 0.2045 | 0.2045 | 0.2045 | 0.0 | 3.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.02 Other | | 0.4972 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 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 : 1114083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114083 -379.56058 -379.56058 -8.328366 248.70349 -297.59034 23.901746 -379.56058 0 1114100 -379.56065 -379.56065 6.4346478 19.206688 11.026273 -10.929018 -379.56065 0 1114200 -379.56067 -379.56067 1.2759844 1.7367318 2.9955948 -0.90437329 -379.56067 0 1114300 -379.56067 -379.56067 -0.40923742 -0.97690283 -0.98658377 0.73577432 -379.56067 0 1114400 -379.56067 -379.56067 0.32635289 0.37932788 0.072326016 0.52740476 -379.56067 0 1114500 -379.56067 -379.56067 0.056870932 0.032176513 0.0094922793 0.128944 -379.56067 0 1114600 -379.56067 -379.56067 3.0709845e-05 -0.000334874 0.00043922633 -1.2222791e-05 -379.56067 0 1114613 -379.56067 -379.56067 -1.4282542e-05 -4.7293697e-05 -2.7214687e-05 3.1660757e-05 -379.56067 0 Loop time of 4.67523 on 1 procs for 530 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 = -379.560576798 -379.560670844 -379.560670844 Force two-norm initial, final = 0.344492 5.94434e-08 Force max component initial, final = 0.26248 4.17076e-08 Final line search alpha, max atom move = 1 4.17076e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1259 | 4.1259 | 4.1259 | 0.0 | 88.25 Neigh | 0.15499 | 0.15499 | 0.15499 | 0.0 | 3.32 Comm | 0.13138 | 0.13138 | 0.13138 | 0.0 | 2.81 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.01741 | 0.01741 | 0.01741 | 0.0 | 0.37 Other | | 0.2453 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1114613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114613 -379.51568 -379.51568 80.849574 59.55696 -262.28232 445.27408 -379.51568 0 1114700 -379.51634 -379.51634 -2.4884445 -2.6054898 1.7574015 -6.6172452 -379.51634 0 1114800 -379.51635 -379.51635 -8.8891626 -3.4350245 -15.588257 -7.6442061 -379.51635 0 1114900 -379.51636 -379.51636 1.044566 1.0220229 2.183402 -0.071726948 -379.51636 0 1115000 -379.51636 -379.51636 0.010333637 -0.0030438223 0.022582186 0.011462546 -379.51636 0 1115100 -379.51636 -379.51636 0.00081598371 0.0015621759 0.00036672326 0.00051905197 -379.51636 0 1115196 -379.51636 -379.51636 3.3897875e-06 1.3740258e-05 -9.9128463e-07 -2.5796114e-06 -379.51636 0 Loop time of 5.32552 on 1 procs for 583 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 = -379.515684861 -379.516355137 -379.516355137 Force two-norm initial, final = 0.474711 1.72095e-08 Force max component initial, final = 0.392738 1.21196e-08 Final line search alpha, max atom move = 1 1.21196e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1863 | 4.1863 | 4.1863 | 0.0 | 78.61 Neigh | 0.38085 | 0.38085 | 0.38085 | 0.0 | 7.15 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 3.55 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.568 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 1115196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115196 -379.43498 -379.43498 194.7162 -16.28868 -183.83657 784.27386 -379.43498 0 1115200 -379.43606 -379.43606 -235.63907 -525.10297 409.75103 -591.56527 -379.43606 0 1115300 -379.43688 -379.43688 19.758394 21.752701 13.635284 23.887197 -379.43688 0 1115400 -379.43692 -379.43692 -0.78769668 0.69647615 -2.0894479 -0.97011833 -379.43692 0 1115500 -379.43692 -379.43692 -0.85184141 -0.44125134 -0.84607324 -1.2681997 -379.43692 0 1115600 -379.43692 -379.43692 0.0041309043 0.021988243 -0.015133409 0.0055378791 -379.43692 0 1115700 -379.43692 -379.43692 1.3725596e-07 1.1918253e-06 -2.5467071e-07 -5.2538668e-07 -379.43692 0 1115745 -379.43692 -379.43692 -2.7211415e-07 9.708996e-07 2.2722332e-07 -2.0144654e-06 -379.43692 0 Loop time of 5.27007 on 1 procs for 549 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 = -379.434975329 -379.436923563 -379.436923563 Force two-norm initial, final = 0.743063 1.99192e-09 Force max component initial, final = 0.691785 1.77669e-09 Final line search alpha, max atom move = 1 1.77669e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0208 | 4.0208 | 4.0208 | 0.0 | 76.30 Neigh | 0.48458 | 0.48458 | 0.48458 | 0.0 | 9.20 Comm | 0.29676 | 0.29676 | 0.29676 | 0.0 | 5.63 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.33 Other | | 0.4501 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 1115745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115745 -379.32369 -379.32369 207.65476 -245.32587 -144.66771 1012.9579 -379.32369 0 1115800 -379.32694 -379.32694 82.537781 110.33913 83.456886 53.817327 -379.32694 0 1115900 -379.32705 -379.32705 24.815678 43.585907 7.8914896 22.969638 -379.32705 0 1116000 -379.32706 -379.32706 1.2913013 0.75158051 1.9597708 1.1625527 -379.32706 0 1116100 -379.32706 -379.32706 0.038634079 0.12990787 0.045799522 -0.059805155 -379.32706 0 1116200 -379.32706 -379.32706 -0.00016165346 -0.0001312213 -0.00016476294 -0.00018897616 -379.32706 0 1116300 -379.32706 -379.32706 1.1613381e-06 -4.9044443e-06 9.0970437e-06 -7.0858523e-07 -379.32706 0 1116400 -379.32706 -379.32706 -2.8246931e-08 8.651923e-08 -3.6011902e-08 -1.3524812e-07 -379.32706 0 1116500 -379.32706 -379.32706 2.9491461e-09 2.2282215e-09 3.0883657e-09 3.5308512e-09 -379.32706 0 1116507 -379.32706 -379.32706 1.7382705e-09 5.2341896e-09 2.5811384e-10 -2.7749184e-10 -379.32706 0 Loop time of 7.0559 on 1 procs for 762 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 = -379.323685565 -379.327059142 -379.327059142 Force two-norm initial, final = 0.973417 4.91472e-12 Force max component initial, final = 0.893638 4.61919e-12 Final line search alpha, max atom move = 1 4.61919e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7134 | 5.7134 | 5.7134 | 0.0 | 80.97 Neigh | 0.51239 | 0.51239 | 0.51239 | 0.0 | 7.26 Comm | 0.32739 | 0.32739 | 0.32739 | 0.0 | 4.64 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.02 Other | | 0.5006 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 118 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 : 1116507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116507 -379.19089 -379.19089 323.59524 -350.1744 -94.512642 1415.4728 -379.19089 0 1116600 -379.19628 -379.19628 -31.108554 -12.817572 -18.178472 -62.329617 -379.19628 0 1116700 -379.19641 -379.19641 0.092000535 -0.05450543 -6.571292 6.901799 -379.19641 0 1116800 -379.19643 -379.19643 -12.751314 -18.090484 -7.3178011 -12.845657 -379.19643 0 1116900 -379.19643 -379.19643 -0.021717353 0.191999 0.18079364 -0.4379447 -379.19643 0 1117000 -379.19643 -379.19643 0.028006952 0.11706623 0.11877672 -0.1518221 -379.19643 0 1117100 -379.19643 -379.19643 -0.12379328 -0.46726964 -0.13830107 0.23419088 -379.19643 0 1117200 -379.19643 -379.19643 -0.15153274 0.063855911 -0.10541238 -0.41304176 -379.19643 0 1117300 -379.19643 -379.19643 0.029192034 0.24044168 -0.094436877 -0.058428702 -379.19643 0 1117400 -379.19643 -379.19643 0.011414125 0.010774497 -0.045342733 0.068810611 -379.19643 0 1117500 -379.19643 -379.19643 0.0020998116 -0.0073545723 0.0048889947 0.0087650124 -379.19643 0 1117600 -379.19643 -379.19643 -0.0096573138 -0.054143236 0.073687074 -0.048515779 -379.19643 0 1117700 -379.19643 -379.19643 -2.9665115e-06 3.8351477e-05 -7.5897913e-05 2.8646902e-05 -379.19643 0 1117800 -379.19643 -379.19643 -4.5705433e-08 -1.4888766e-07 1.8967578e-07 -1.7790442e-07 -379.19643 0 1117874 -379.19643 -379.19643 -1.1733354e-08 1.2109545e-09 -1.7416125e-08 -1.899489e-08 -379.19643 0 Loop time of 12.4539 on 1 procs for 1367 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 = -379.19088549 -379.196428073 -379.196428073 Force two-norm initial, final = 1.3381 2.68464e-11 Force max component initial, final = 1.24895 1.67571e-11 Final line search alpha, max atom move = 1 1.67571e-11 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 83.15 Neigh | 0.84349 | 0.84349 | 0.84349 | 0.0 | 6.77 Comm | 0.2861 | 0.2861 | 0.2861 | 0.0 | 2.30 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.019277 | 0.019277 | 0.019277 | 0.0 | 0.15 Other | | 0.949 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 178 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 : 1117874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117874 -379.05006 -379.05006 391.07173 -357.05164 -55.544539 1585.8114 -379.05006 0 1117900 -379.05597 -379.05597 6.4183038 38.258872 4.7696748 -23.773636 -379.05597 0 1118000 -379.05665 -379.05665 92.149359 29.534308 11.572386 235.34138 -379.05665 0 1118100 -379.05668 -379.05668 -0.016578571 -0.54397367 0.51289531 -0.018657343 -379.05668 0 1118200 -379.05668 -379.05668 -0.96056502 -0.86353484 -1.6193993 -0.39876091 -379.05668 0 1118300 -379.05668 -379.05668 0.08892409 0.033168056 0.15803123 0.075572988 -379.05668 0 1118397 -379.05668 -379.05668 1.2407325e-05 5.9726313e-05 3.6409155e-05 -5.8913494e-05 -379.05668 0 Loop time of 4.99613 on 1 procs for 523 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 = -379.050057926 -379.056683005 -379.056683005 Force two-norm initial, final = 1.48819 3.24797e-07 Force max component initial, final = 1.39967 7.57286e-08 Final line search alpha, max atom move = 1 7.57286e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7963 | 3.7963 | 3.7963 | 0.0 | 75.98 Neigh | 0.54633 | 0.54633 | 0.54633 | 0.0 | 10.94 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 2.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.35 Other | | 0.4965 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118397 -378.91036 -378.91036 320.87694 -426.89414 -27.331177 1416.8561 -378.91036 0 1118400 -378.91188 -378.91188 1212.5593 2656.9579 423.98324 556.73682 -378.91188 0 1118500 -378.91612 -378.91612 -19.877716 -5.1949875 -4.5853373 -49.852822 -378.91612 0 1118600 -378.91626 -378.91626 -17.44848 -12.501545 -11.679016 -28.164878 -378.91626 0 1118700 -378.91627 -378.91627 1.581963 1.8453319 2.8116481 0.088909027 -378.91627 0 1118800 -378.91627 -378.91627 1.1725286 0.10905436 1.5685593 1.8399721 -378.91627 0 1118900 -378.91627 -378.91627 -0.014557029 -0.013573286 0.0092968504 -0.039394651 -378.91627 0 Loop time of 5.98066 on 1 procs for 503 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 = -378.91035668 -378.916269945 -378.916269945 Force two-norm initial, final = 1.36395 5.7131e-05 Force max component initial, final = 1.251 3.47774e-05 Final line search alpha, max atom move = 1 3.47774e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7998 | 3.7998 | 3.7998 | 0.0 | 63.53 Neigh | 1.5193 | 1.5193 | 1.5193 | 0.0 | 25.40 Comm | 0.23306 | 0.23306 | 0.23306 | 0.0 | 3.90 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.02 Other | | 0.4272 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 350 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118900 -378.97457 -378.97457 -112.20653 8.4950518 195.02416 -540.1388 -378.97457 0 1119000 -378.97549 -378.97549 11.010497 13.400548 5.4896862 14.141256 -378.97549 0 1119100 -378.9755 -378.9755 -0.10770696 -0.22596332 -0.12592594 0.028768386 -378.9755 0 1119200 -378.9755 -378.9755 -0.037481367 -0.042285112 0.016738321 -0.086897309 -378.9755 0 1119300 -378.9755 -378.9755 -0.0037630446 -8.7070296e-06 -0.0079857599 -0.0032946668 -378.9755 0 1119400 -378.9755 -378.9755 -1.0297115e-06 -2.1511092e-06 2.3306153e-07 -1.171087e-06 -378.9755 0 1119500 -378.9755 -378.9755 5.0620788e-09 -3.5929679e-09 1.9972028e-08 -1.1928239e-09 -378.9755 0 1119542 -378.9755 -378.9755 -5.7268863e-09 -9.9911274e-09 -1.0834096e-08 3.6445649e-09 -378.9755 0 Loop time of 5.83536 on 1 procs for 642 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.974574924 -378.975500536 -378.975500536 Force two-norm initial, final = 0.529214 1.52119e-11 Force max component initial, final = 0.477044 9.56679e-12 Final line search alpha, max atom move = 1 9.56679e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8738 | 4.8738 | 4.8738 | 0.0 | 83.52 Neigh | 0.38783 | 0.38783 | 0.38783 | 0.0 | 6.65 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 2.45 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.02 Other | | 0.4294 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1119542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119542 -378.84006 -378.84006 279.02469 -471.71834 35.15574 1273.6367 -378.84006 0 1119600 -378.84472 -378.84472 81.108576 81.411332 47.061739 114.85266 -378.84472 0 1119700 -378.84495 -378.84495 7.3588606 5.6878082 9.4880059 6.9007677 -378.84495 0 1119800 -378.84495 -378.84495 -1.6654891 -1.8722868 4.6877992 -7.8119797 -378.84495 0 1119900 -378.84495 -378.84495 0.032890338 -0.42877912 0.011874379 0.51557575 -378.84495 0 1120000 -378.84495 -378.84495 -0.10245748 -0.13484498 -0.10920929 -0.063318187 -378.84495 0 1120100 -378.84495 -378.84495 -0.0011795673 -0.0014262488 -0.00012123422 -0.001991219 -378.84495 0 1120200 -378.84495 -378.84495 -6.8958011e-05 -9.1949583e-05 -8.3528825e-05 -3.1395624e-05 -378.84495 0 1120300 -378.84495 -378.84495 7.5512103e-07 6.8969706e-07 9.475016e-07 6.2816443e-07 -378.84495 0 1120354 -378.84495 -378.84495 -8.5098431e-08 -2.7515822e-08 -1.3612709e-07 -9.1652379e-08 -378.84495 0 Loop time of 7.53514 on 1 procs for 812 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.840058468 -378.844953278 -378.844953278 Force two-norm initial, final = 1.25248 1.50254e-10 Force max component initial, final = 1.12474 1.20233e-10 Final line search alpha, max atom move = 1 1.20233e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7455 | 5.7455 | 5.7455 | 0.0 | 76.25 Neigh | 0.57363 | 0.57363 | 0.57363 | 0.0 | 7.61 Comm | 0.32304 | 0.32304 | 0.32304 | 0.0 | 4.29 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.24 Other | | 0.8746 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120354 -378.7201 -378.7201 261.33941 -452.66365 44.801937 1191.8799 -378.7201 0 1120400 -378.724 -378.724 11.941708 5.7865966 37.472438 -7.4339105 -378.724 0 1120500 -378.72429 -378.72429 -0.4482727 -5.3885574 0.17739233 3.866347 -378.72429 0 1120600 -378.72429 -378.72429 -3.9564368 0.57707335 -9.3254888 -3.1208949 -378.72429 0 1120700 -378.72429 -378.72429 -0.43433204 0.38838137 -0.81438026 -0.87699725 -378.72429 0 1120800 -378.72429 -378.72429 0.0010895216 -0.00055817473 0.0020162428 0.0018104968 -378.72429 0 1120900 -378.72429 -378.72429 0.00041957125 0.00049032214 0.00013090957 0.00063748203 -378.72429 0 1121000 -378.72429 -378.72429 3.9334789e-08 -6.1417161e-07 9.0386677e-07 -1.7169079e-07 -378.72429 0 1121100 -378.72429 -378.72429 -2.9974591e-08 -2.2605919e-08 -4.0854699e-08 -2.6463155e-08 -378.72429 0 1121127 -378.72429 -378.72429 2.6947441e-08 -3.3397477e-08 4.1817432e-08 7.2422366e-08 -378.72429 0 Loop time of 7.12826 on 1 procs for 773 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 = -378.720104954 -378.724292214 -378.724292214 Force two-norm initial, final = 1.17492 8.10583e-11 Force max component initial, final = 1.05281 6.39641e-11 Final line search alpha, max atom move = 1 6.39641e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9428 | 5.9428 | 5.9428 | 0.0 | 83.37 Neigh | 0.54781 | 0.54781 | 0.54781 | 0.0 | 7.69 Comm | 0.16179 | 0.16179 | 0.16179 | 0.0 | 2.27 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.02 Other | | 0.4739 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 122 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 : 1121127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121127 -378.61456 -378.61456 187.94512 -405.03499 43.743014 925.12733 -378.61456 0 1121200 -378.61789 -378.61789 -13.818716 -8.4581575 -2.7238894 -30.2741 -378.61789 0 1121300 -378.61804 -378.61804 6.908206 -0.43293603 9.6876784 11.469876 -378.61804 0 1121400 -378.61805 -378.61805 -0.25334918 -0.30533856 0.38552613 -0.8402351 -378.61805 0 1121500 -378.61805 -378.61805 -1.4821866 1.8722842 -2.3855884 -3.9332556 -378.61805 0 1121600 -378.61805 -378.61805 0.19339697 0.20428077 -0.065709576 0.44161971 -378.61805 0 1121700 -378.61805 -378.61805 0.037659244 0.032971499 0.046988712 0.033017521 -378.61805 0 1121800 -378.61805 -378.61805 0.045537753 0.022603641 0.10396003 0.010049593 -378.61805 0 1121900 -378.61805 -378.61805 6.2835384e-05 -5.7357464e-05 -0.000332543 0.00057840662 -378.61805 0 1121920 -378.61805 -378.61805 -0.0013215981 -4.1578172e-07 -0.0027219758 -0.0012424027 -378.61805 0 Loop time of 7.25332 on 1 procs for 793 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 = -378.614557285 -378.618047945 -378.618047945 Force two-norm initial, final = 0.937681 2.7787e-06 Force max component initial, final = 0.817376 2.40543e-06 Final line search alpha, max atom move = 1 2.40543e-06 Iterations, force evaluations = 793 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6111 | 5.6111 | 5.6111 | 0.0 | 77.36 Neigh | 0.48626 | 0.48626 | 0.48626 | 0.0 | 6.70 Comm | 0.22447 | 0.22447 | 0.22447 | 0.0 | 3.09 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.9293 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 1121920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121920 -378.52857 -378.52857 173.98181 -332.39699 46.986598 807.35582 -378.52857 0 1122000 -378.53092 -378.53092 1.654263 -0.46403797 6.0927409 -0.66591411 -378.53092 0 1122100 -378.531 -378.531 -0.50175031 -0.3901422 -1.3247194 0.20961068 -378.531 0 1122200 -378.531 -378.531 -4.2037019 -5.6906918 -1.5064288 -5.4139852 -378.531 0 1122300 -378.531 -378.531 0.040978756 0.086248251 0.035487189 0.001200827 -378.531 0 1122400 -378.531 -378.531 0.0024232524 -0.00078311075 0.0052714041 0.0027814639 -378.531 0 1122415 -378.531 -378.531 -5.4767375e-05 1.5201037e-05 -2.9670248e-05 -0.00014983291 -378.531 0 Loop time of 4.71816 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 = -378.528571527 -378.531001597 -378.531001597 Force two-norm initial, final = 0.807387 5.30023e-07 Force max component initial, final = 0.713518 1.32408e-07 Final line search alpha, max atom move = 1 1.32408e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6016 | 3.6016 | 3.6016 | 0.0 | 76.33 Neigh | 0.51614 | 0.51614 | 0.51614 | 0.0 | 10.94 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 2.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.02 Other | | 0.4587 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1122415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122415 -378.46333 -378.46333 62.289163 -303.84116 35.425946 455.2827 -378.46333 0 1122500 -378.46433 -378.46433 -20.070947 -42.140708 6.7018638 -24.773996 -378.46433 0 1122600 -378.46436 -378.46436 -8.5170695 0.70785909 -2.4773121 -23.781755 -378.46436 0 1122700 -378.46437 -378.46437 1.0997853 1.0587275 1.6734593 0.56716907 -378.46437 0 1122800 -378.46437 -378.46437 -0.68187638 -1.0923777 -0.70553389 -0.24771759 -378.46437 0 1122900 -378.46437 -378.46437 0.05251365 0.24135553 -0.10496728 0.021152699 -378.46437 0 1123000 -378.46437 -378.46437 -9.9346034e-05 9.9765599e-05 -0.00023854714 -0.00015925656 -378.46437 0 1123100 -378.46437 -378.46437 -6.0523945e-08 -1.727519e-07 -6.5482242e-07 6.4600249e-07 -378.46437 0 1123200 -378.46437 -378.46437 5.4764966e-09 8.2263427e-09 6.1493806e-09 2.0537664e-09 -378.46437 0 1123300 -378.46437 -378.46437 1.5315513e-09 -5.8983807e-09 7.6501291e-09 2.8429057e-09 -378.46437 0 1123355 -378.46437 -378.46437 -1.2049421e-08 -5.1007538e-09 -1.1357604e-08 -1.9689904e-08 -378.46437 0 Loop time of 8.40173 on 1 procs for 940 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 = -378.463326993 -378.464368169 -378.464368169 Force two-norm initial, final = 0.514826 2.06658e-11 Force max component initial, final = 0.402464 1.74047e-11 Final line search alpha, max atom move = 1 1.74047e-11 Iterations, force evaluations = 940 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9456 | 6.9456 | 6.9456 | 0.0 | 82.67 Neigh | 0.3746 | 0.3746 | 0.3746 | 0.0 | 4.46 Comm | 0.3109 | 0.3109 | 0.3109 | 0.0 | 3.70 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.035455 | 0.035455 | 0.035455 | 0.0 | 0.42 Other | | 0.7348 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1123355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123355 -378.41934 -378.41934 114.11218 -158.09589 61.542438 438.89 -378.41934 0 1123400 -378.41984 -378.41984 29.447898 14.99444 -4.8391748 78.188431 -378.41984 0 1123500 -378.4199 -378.4199 -0.089615846 3.0256343 -10.009652 6.7151698 -378.4199 0 1123600 -378.4199 -378.4199 -0.30514775 0.43542008 -2.5267527 1.1758894 -378.4199 0 1123700 -378.4199 -378.4199 -1.0578017 -1.0602459 -1.33306 -0.78009915 -378.4199 0 1123800 -378.4199 -378.4199 -0.099377147 0.11595344 -0.29839246 -0.11569242 -378.4199 0 1123900 -378.4199 -378.4199 -0.038556891 -0.13596643 0.0080925013 0.012203257 -378.4199 0 1124000 -378.4199 -378.4199 0.024086476 0.039566959 0.069183205 -0.036490738 -378.4199 0 1124100 -378.4199 -378.4199 0.0029468968 0.0066729297 0.017691688 -0.015523927 -378.4199 0 1124200 -378.4199 -378.4199 -0.00010279031 -9.0469984e-05 -0.0001221833 -9.5717649e-05 -378.4199 0 1124300 -378.4199 -378.4199 3.3901745e-08 3.4046634e-08 -2.1514276e-07 2.8280137e-07 -378.4199 0 1124343 -378.4199 -378.4199 -1.0288285e-08 -4.1289167e-10 -1.9522178e-08 -1.0929784e-08 -378.4199 0 Loop time of 8.6837 on 1 procs for 988 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 = -378.419338318 -378.419900466 -378.419900466 Force two-norm initial, final = 0.432642 3.44868e-11 Force max component initial, final = 0.388002 1.72598e-11 Final line search alpha, max atom move = 1 1.72598e-11 Iterations, force evaluations = 988 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3072 | 7.3072 | 7.3072 | 0.0 | 84.15 Neigh | 0.33862 | 0.33862 | 0.33862 | 0.0 | 3.90 Comm | 0.31198 | 0.31198 | 0.31198 | 0.0 | 3.59 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.01 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.02 Other | | 0.7233 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1124343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124343 -378.39889 -378.39889 -27.244296 -94.238506 -40.84033 53.345947 -378.39889 0 1124400 -378.39895 -378.39895 2.992522 5.527157 4.0461803 -0.59577112 -378.39895 0 1124500 -378.39895 -378.39895 -0.34888999 -0.32771544 -0.4804743 -0.23848021 -378.39895 0 1124600 -378.39895 -378.39895 0.024508119 -0.032707616 -0.037215442 0.14344742 -378.39895 0 1124700 -378.39895 -378.39895 0.008437619 0.018319926 -0.00079052267 0.0077834531 -378.39895 0 1124724 -378.39895 -378.39895 0.0069101578 0.015256669 -0.00023534913 0.0057091535 -378.39895 0 Loop time of 3.31917 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 = -378.398887788 -378.398953775 -378.398953775 Force two-norm initial, final = 0.111971 2.18136e-05 Force max component initial, final = 0.0833223 1.34896e-05 Final line search alpha, max atom move = 1 1.34896e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6358 | 2.6358 | 2.6358 | 0.0 | 79.41 Neigh | 0.12522 | 0.12522 | 0.12522 | 0.0 | 3.77 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 3.62 Output | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.50 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.4206 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124724 -378.40216 -378.40216 43.84726 85.078238 89.136195 -42.672655 -378.40216 0 1124800 -378.40217 -378.40217 -0.034708371 -0.76695619 -0.89067999 1.5535111 -378.40217 0 1124900 -378.40217 -378.40217 -0.10448152 0.095421804 -0.99635898 0.58749261 -378.40217 0 1125000 -378.40217 -378.40217 0.0046455363 0.15227549 0.026944524 -0.1652834 -378.40217 0 1125100 -378.40217 -378.40217 0.0042487165 -0.0041960375 -0.0047107791 0.021652966 -378.40217 0 1125146 -378.40217 -378.40217 0.0009835308 0.0022720442 0.0017734179 -0.0010948697 -378.40217 0 Loop time of 3.66967 on 1 procs for 422 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 = -378.402156511 -378.402172163 -378.402172163 Force two-norm initial, final = 0.116637 4.30715e-06 Force max component initial, final = 0.07881 2.00884e-06 Final line search alpha, max atom move = 1 2.00884e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1109 | 3.1109 | 3.1109 | 0.0 | 84.77 Neigh | 0.098213 | 0.098213 | 0.098213 | 0.0 | 2.68 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 4.33 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.03 Other | | 0.3004 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125146 -378.43003 -378.43003 -124.00773 32.841035 -51.552931 -353.31128 -378.43003 0 1125200 -378.43036 -378.43036 -15.239349 -11.116582 -12.786257 -21.815207 -378.43036 0 1125300 -378.43038 -378.43038 -1.1256073 5.6391512 -9.9367119 0.92073876 -378.43038 0 1125400 -378.43038 -378.43038 -1.2466495 -0.73495127 0.061909833 -3.0669071 -378.43038 0 1125500 -378.43038 -378.43038 -0.085319272 -0.10300255 -0.088508188 -0.064447075 -378.43038 0 1125600 -378.43038 -378.43038 0.027686232 0.030818362 0.02176976 0.030470574 -378.43038 0 1125631 -378.43038 -378.43038 -0.0016986763 0.0028838007 -0.0054716792 -0.0025081504 -378.43038 0 Loop time of 4.44831 on 1 procs for 485 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 = -378.430034878 -378.430384967 -378.430384967 Force two-norm initial, final = 0.32913 9.32712e-06 Force max component initial, final = 0.312391 4.83753e-06 Final line search alpha, max atom move = 1 4.83753e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5623 | 3.5623 | 3.5623 | 0.0 | 80.08 Neigh | 0.34313 | 0.34313 | 0.34313 | 0.0 | 7.71 Comm | 0.21637 | 0.21637 | 0.21637 | 0.0 | 4.86 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.02 Other | | 0.3252 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1125631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125631 -378.4828 -378.4828 -126.27752 175.25317 -30.345177 -523.74056 -378.4828 0 1125700 -378.48359 -378.48359 -23.653888 8.2583961 -14.036276 -65.183785 -378.48359 0 1125800 -378.48361 -378.48361 -0.71306285 0.93536261 -0.96280672 -2.1117444 -378.48361 0 1125900 -378.48361 -378.48361 -0.12315189 -0.13557013 -0.24587536 0.011989814 -378.48361 0 1126000 -378.48361 -378.48361 0.012748535 -0.014904462 0.027428919 0.025721147 -378.48361 0 1126012 -378.48361 -378.48361 -0.014599221 -0.017189689 -0.016998792 -0.0096091812 -378.48361 0 Loop time of 3.62566 on 1 procs for 381 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 = -378.482797588 -378.483611599 -378.483611599 Force two-norm initial, final = 0.509558 2.5038e-05 Force max component initial, final = 0.463029 1.51942e-05 Final line search alpha, max atom move = 1 1.51942e-05 Iterations, force evaluations = 381 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.906 | 2.906 | 2.906 | 0.0 | 80.15 Neigh | 0.32951 | 0.32951 | 0.32951 | 0.0 | 9.09 Comm | 0.091711 | 0.091711 | 0.091711 | 0.0 | 2.53 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.02 Other | | 0.2974 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1126012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126012 -378.55727 -378.55727 -143.51049 328.44196 -36.136164 -722.83727 -378.55727 0 1126100 -378.55881 -378.55881 38.271574 69.042604 -15.088828 60.860947 -378.55881 0 1126200 -378.55885 -378.55885 4.4375924 10.28987 11.754451 -8.7315432 -378.55885 0 1126300 -378.55885 -378.55885 0.21680666 -0.30045416 0.59668438 0.35418976 -378.55885 0 1126400 -378.55885 -378.55885 -1.1949041 -0.74585141 -0.51514517 -2.3237156 -378.55885 0 1126500 -378.55885 -378.55885 0.00023963778 -0.0011614608 -0.00062784154 0.0025082157 -378.55885 0 1126600 -378.55885 -378.55885 1.0701826e-05 9.8237192e-06 1.43445e-05 7.9372573e-06 -378.55885 0 1126649 -378.55885 -378.55885 -4.6440091e-07 -1.9664697e-06 -1.0481024e-06 1.6213694e-06 -378.55885 0 Loop time of 5.8973 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 = -378.55727327 -378.558850172 -378.558850172 Force two-norm initial, final = 0.729885 2.44868e-09 Force max component initial, final = 0.638968 1.73781e-09 Final line search alpha, max atom move = 1 1.73781e-09 Iterations, force evaluations = 637 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9182 | 4.9182 | 4.9182 | 0.0 | 83.40 Neigh | 0.52775 | 0.52775 | 0.52775 | 0.0 | 8.95 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 1.89 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.02 Other | | 0.3384 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 1126649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126649 -378.65237 -378.65237 -276.96347 203.10448 -51.314482 -982.68042 -378.65237 0 1126700 -378.65504 -378.65504 -10.942574 -34.241541 15.012124 -13.598305 -378.65504 0 1126800 -378.65515 -378.65515 -0.22541333 -0.36823794 -0.0074351846 -0.30056686 -378.65515 0 1126900 -378.65516 -378.65516 0.42260356 1.1329219 1.1284042 -0.99351542 -378.65516 0 1127000 -378.65516 -378.65516 0.68764387 0.9023946 0.50669691 0.6538401 -378.65516 0 1127100 -378.65516 -378.65516 -0.2614501 -0.46446425 -0.17472995 -0.14515612 -378.65516 0 1127200 -378.65516 -378.65516 -0.00029281761 -0.0017809566 0.00026715565 0.00063534809 -378.65516 0 1127300 -378.65516 -378.65516 -8.2290172e-05 -0.00016919008 -0.00024830836 0.00017062793 -378.65516 0 1127345 -378.65516 -378.65516 7.6191418e-05 -6.0397881e-05 0.00014103654 0.0001479356 -378.65516 0 Loop time of 6.71978 on 1 procs for 696 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 = -378.65236704 -378.655158884 -378.655158884 Force two-norm initial, final = 0.92467 1.95294e-07 Force max component initial, final = 0.868535 1.30757e-07 Final line search alpha, max atom move = 1 1.30757e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2128 | 5.2128 | 5.2128 | 0.0 | 77.57 Neigh | 0.51169 | 0.51169 | 0.51169 | 0.0 | 7.61 Comm | 0.31431 | 0.31431 | 0.31431 | 0.0 | 4.68 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.038001 | 0.038001 | 0.038001 | 0.0 | 0.57 Other | | 0.6427 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 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 : 1127345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127345 -378.76608 -378.76608 -263.01007 378.76635 -48.805649 -1118.9909 -378.76608 0 1127400 -378.76961 -378.76961 5.975311 -56.57324 51.254805 23.244367 -378.76961 0 1127500 -378.76977 -378.76977 -3.8398824 24.119981 -28.855868 -6.78376 -378.76977 0 1127600 -378.76979 -378.76979 -0.6701935 -0.49054254 -1.4342285 -0.085809487 -378.76979 0 1127700 -378.76979 -378.76979 0.02726456 0.065598728 -0.094474618 0.11066957 -378.76979 0 1127800 -378.76979 -378.76979 0.0021937803 -0.012128122 0.011397799 0.0073116635 -378.76979 0 1127900 -378.76979 -378.76979 3.3050611e-05 -2.9738652e-05 2.7355167e-05 0.00010153532 -378.76979 0 1128000 -378.76979 -378.76979 -2.9459266e-07 -3.8179277e-07 4.7496445e-06 -5.2516297e-06 -378.76979 0 1128100 -378.76979 -378.76979 -8.7260883e-08 -1.5068613e-07 -4.6832098e-08 -6.4264418e-08 -378.76979 0 1128114 -378.76979 -378.76979 3.3430126e-08 5.7059785e-08 2.4259463e-08 1.897113e-08 -378.76979 0 Loop time of 7.13144 on 1 procs for 769 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 = -378.766082242 -378.76978825 -378.76978825 Force two-norm initial, final = 1.08587 5.75886e-11 Force max component initial, final = 0.988757 5.03972e-11 Final line search alpha, max atom move = 1 5.03972e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9122 | 5.9122 | 5.9122 | 0.0 | 82.90 Neigh | 0.53286 | 0.53286 | 0.53286 | 0.0 | 7.47 Comm | 0.11582 | 0.11582 | 0.11582 | 0.0 | 1.62 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.25 Other | | 0.5524 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 122 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 : 1128114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128114 -378.89277 -378.89277 -284.1638 368.59398 -42.410934 -1178.6744 -378.89277 0 1128200 -378.89704 -378.89704 -66.735393 -10.774532 -25.488031 -163.94362 -378.89704 0 1128300 -378.89718 -378.89718 -16.275449 -10.273886 -20.689111 -17.863348 -378.89718 0 1128400 -378.89719 -378.89719 -0.94474546 2.6107373 -1.3606294 -4.0843444 -378.89719 0 1128500 -378.89719 -378.89719 -0.079809936 -0.14531605 -0.25084888 0.15673512 -378.89719 0 1128600 -378.89719 -378.89719 0.017631073 0.029849508 0.0050825669 0.017961145 -378.89719 0 1128700 -378.89719 -378.89719 -0.00091241952 0.00036068098 -0.001146783 -0.0019511565 -378.89719 0 1128800 -378.89719 -378.89719 1.9923362e-05 1.2003368e-05 -1.2938004e-05 6.0704721e-05 -378.89719 0 1128801 -378.89719 -378.89719 -2.4653706e-05 -2.8712215e-05 -4.1940525e-05 -3.3083764e-06 -378.89719 0 Loop time of 7.11948 on 1 procs for 687 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 = -378.892768715 -378.897189787 -378.897189787 Force two-norm initial, final = 1.13969 4.52076e-08 Force max component initial, final = 1.04123 3.70429e-08 Final line search alpha, max atom move = 1 3.70429e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2178 | 5.2178 | 5.2178 | 0.0 | 73.29 Neigh | 1.1375 | 1.1375 | 1.1375 | 0.0 | 15.98 Comm | 0.26872 | 0.26872 | 0.26872 | 0.0 | 3.77 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.25 Other | | 0.4773 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 251 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128801 -379.02748 -379.02748 -296.59076 470.37313 -88.786456 -1271.359 -379.02748 0 1128900 -379.03243 -379.03243 75.078217 100.92296 103.44008 20.871617 -379.03243 0 1129000 -379.03257 -379.03257 0.025179484 1.6639816 -0.70016347 -0.88827972 -379.03257 0 1129100 -379.03258 -379.03258 -0.1232378 -0.90597293 2.4421447 -1.9058852 -379.03258 0 1129200 -379.03258 -379.03258 0.037922734 0.029307054 0.057694027 0.026767121 -379.03258 0 1129300 -379.03258 -379.03258 0.00033707505 -0.0021232081 0.0023730315 0.00076140184 -379.03258 0 1129400 -379.03258 -379.03258 9.3624674e-06 -1.8292931e-05 3.7590249e-05 8.7900847e-06 -379.03258 0 1129500 -379.03258 -379.03258 1.9608595e-07 2.9582973e-08 2.8359263e-07 2.7508223e-07 -379.03258 0 1129511 -379.03258 -379.03258 1.7625026e-07 1.5109301e-07 1.7330416e-07 2.0435363e-07 -379.03258 0 Loop time of 6.96869 on 1 procs for 710 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 = -379.027478745 -379.0325786 -379.0325786 Force two-norm initial, final = 1.24823 2.72746e-10 Force max component initial, final = 1.12281 1.80503e-10 Final line search alpha, max atom move = 1 1.80503e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2106 | 5.2106 | 5.2106 | 0.0 | 74.77 Neigh | 0.83729 | 0.83729 | 0.83729 | 0.0 | 12.02 Comm | 0.27435 | 0.27435 | 0.27435 | 0.0 | 3.94 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0040312 | 0.0040312 | 0.0040312 | 0.0 | 0.06 Other | | 0.6421 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 188 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129511 -379.16297 -379.16297 -246.86223 462.92554 -3.8859261 -1199.6263 -379.16297 0 1129600 -379.16783 -379.16783 -10.022294 21.774745 5.5965619 -57.438189 -379.16783 0 1129700 -379.16792 -379.16792 7.4177818 10.275922 2.7506822 9.2267414 -379.16792 0 1129800 -379.16793 -379.16793 -0.26032119 0.059551386 -0.26681806 -0.57369691 -379.16793 0 1129900 -379.16793 -379.16793 0.39406691 0.34482648 -0.2572976 1.0946719 -379.16793 0 1130000 -379.16793 -379.16793 -0.0077183325 -0.094645692 -0.038070439 0.10956113 -379.16793 0 1130100 -379.16793 -379.16793 -0.00027678208 2.7333259e-05 0.00026990049 -0.00112758 -379.16793 0 1130200 -379.16793 -379.16793 0.00025970156 0.00024201466 7.5839234e-05 0.0004612508 -379.16793 0 1130300 -379.16793 -379.16793 -5.2874117e-08 -2.9719476e-08 -7.9362499e-08 -4.9540376e-08 -379.16793 0 1130400 -379.16793 -379.16793 4.1841749e-10 2.9624529e-09 1.8783418e-09 -3.5855423e-09 -379.16793 0 1130444 -379.16793 -379.16793 -4.6684879e-10 -1.0560978e-09 -5.2734239e-10 1.8289384e-10 -379.16793 0 Loop time of 8.78848 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 = -379.162966505 -379.167925786 -379.167925786 Force two-norm initial, final = 1.18505 2.28155e-12 Force max component initial, final = 1.05917 9.31947e-13 Final line search alpha, max atom move = 1 9.31947e-13 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7236 | 6.7236 | 6.7236 | 0.0 | 76.51 Neigh | 0.84262 | 0.84262 | 0.84262 | 0.0 | 9.59 Comm | 0.44265 | 0.44265 | 0.44265 | 0.0 | 5.04 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.02 Other | | 0.7771 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 172 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 : 1130444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130444 -379.29018 -379.29018 -252.73514 417.42777 70.775587 -1246.4088 -379.29018 0 1130500 -379.2944 -379.2944 120.60169 116.5089 154.48848 90.807683 -379.2944 0 1130600 -379.29478 -379.29478 -5.9125251 13.990306 -11.79066 -19.937222 -379.29478 0 1130700 -379.29479 -379.29479 0.41088738 1.141363 -10.514455 10.605754 -379.29479 0 1130800 -379.29479 -379.29479 -0.49509068 -1.5651 0.62462507 -0.54479707 -379.29479 0 1130900 -379.29479 -379.29479 -4.7861988e-05 0.0089526648 0.015610607 -0.024706858 -379.29479 0 1131000 -379.29479 -379.29479 -6.9908461e-05 -0.0053994379 0.0022766671 0.0029130455 -379.29479 0 1131100 -379.29479 -379.29479 7.4045923e-06 5.45935e-07 -1.7743624e-07 2.1845278e-05 -379.29479 0 1131127 -379.29479 -379.29479 -1.9841712e-06 -2.9812728e-05 -1.90057e-05 4.2865914e-05 -379.29479 0 Loop time of 6.54799 on 1 procs for 683 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 = -379.290179874 -379.294791102 -379.294791102 Force two-norm initial, final = 1.20519 4.93235e-08 Force max component initial, final = 1.10018 3.78452e-08 Final line search alpha, max atom move = 1 3.78452e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9377 | 4.9377 | 4.9377 | 0.0 | 75.41 Neigh | 0.75816 | 0.75816 | 0.75816 | 0.0 | 11.58 Comm | 0.16252 | 0.16252 | 0.16252 | 0.0 | 2.48 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.017761 | 0.017761 | 0.017761 | 0.0 | 0.27 Other | | 0.6716 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131127 -379.40004 -379.40004 -218.79577 318.6668 107.76787 -1082.822 -379.40004 0 1131200 -379.40333 -379.40333 -57.657597 -4.4534034 -57.575409 -110.94398 -379.40333 0 1131300 -379.40352 -379.40352 0.25042052 -6.6919434 -8.7732215 16.216426 -379.40352 0 1131400 -379.40354 -379.40354 0.53348336 -1.1102696 -0.76609188 3.4768116 -379.40354 0 1131500 -379.40354 -379.40354 0.38764109 0.51771012 0.89687896 -0.25166582 -379.40354 0 1131560 -379.40354 -379.40354 0.0050364739 0.0044944988 0.036613388 -0.025998465 -379.40354 0 Loop time of 4.82908 on 1 procs for 433 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 = -379.400042411 -379.40353766 -379.40353766 Force two-norm initial, final = 1.03802 5.93903e-05 Force max component initial, final = 0.955571 3.23047e-05 Final line search alpha, max atom move = 1 3.23047e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3808 | 3.3808 | 3.3808 | 0.0 | 70.01 Neigh | 0.97487 | 0.97487 | 0.97487 | 0.0 | 20.19 Comm | 0.20554 | 0.20554 | 0.20554 | 0.0 | 4.26 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.02 Other | | 0.2667 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 228 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131560 -379.4825 -379.4825 -144.10023 170.10592 106.03198 -708.43859 -379.4825 0 1131600 -379.48412 -379.48412 138.24321 194.30308 201.40558 19.020962 -379.48412 0 1131700 -379.48431 -379.48431 0.87035974 -11.514343 -31.301667 45.427088 -379.48431 0 1131800 -379.48431 -379.48431 0.071646308 -0.012832987 0.16544561 0.062326297 -379.48431 0 1131900 -379.48431 -379.48431 -0.11220801 -0.092034099 -0.13248951 -0.11210041 -379.48431 0 1132000 -379.48431 -379.48431 0.001986135 0.0030074943 0.0025001408 0.0004507698 -379.48431 0 1132100 -379.48431 -379.48431 6.2383564e-07 1.2314023e-06 5.8388019e-06 -5.1986973e-06 -379.48431 0 1132110 -379.48431 -379.48431 6.0297187e-07 2.3128799e-07 4.2329682e-08 1.5352979e-06 -379.48431 0 Loop time of 5.45955 on 1 procs for 550 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 = -379.482499739 -379.484313109 -379.484313109 Force two-norm initial, final = 0.682031 2.26868e-09 Force max component initial, final = 0.625066 1.35481e-09 Final line search alpha, max atom move = 1 1.35481e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0721 | 4.0721 | 4.0721 | 0.0 | 74.59 Neigh | 0.78003 | 0.78003 | 0.78003 | 0.0 | 14.29 Comm | 0.2425 | 0.2425 | 0.2425 | 0.0 | 4.44 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.02 Other | | 0.3635 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 162 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132110 -379.52989 -379.52989 -57.657231 84.6556 144.87158 -402.49887 -379.52989 0 1132200 -379.53057 -379.53057 4.5030159 0.80010916 1.6856022 11.023336 -379.53057 0 1132300 -379.53058 -379.53058 -0.60925841 -0.86261733 -0.75248479 -0.21267311 -379.53058 0 1132400 -379.53058 -379.53058 -0.60033057 -0.3218145 0.047074416 -1.5262516 -379.53058 0 1132500 -379.53058 -379.53058 -0.17317459 0.44279863 -0.13807296 -0.82424944 -379.53058 0 1132600 -379.53058 -379.53058 -0.00080419207 -0.0003758275 -0.00061378227 -0.0014229664 -379.53058 0 1132676 -379.53058 -379.53058 -3.9667131e-05 -7.0662936e-05 0.00037154019 -0.00041987865 -379.53058 0 Loop time of 5.28194 on 1 procs for 566 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 = -379.529891789 -379.530584915 -379.530584915 Force two-norm initial, final = 0.403826 5.08175e-07 Force max component initial, final = 0.355088 3.70451e-07 Final line search alpha, max atom move = 1 3.70451e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0221 | 4.0221 | 4.0221 | 0.0 | 76.15 Neigh | 0.3927 | 0.3927 | 0.3927 | 0.0 | 7.43 Comm | 0.34849 | 0.34849 | 0.34849 | 0.0 | 6.60 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.02 Other | | 0.5172 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1132676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132676 -379.54141 -379.54141 -19.980534 -139.99127 171.10417 -91.054501 -379.54141 0 1132700 -379.54151 -379.54151 -2.3847784 -4.8997367 -2.6107085 0.35611009 -379.54151 0 1132800 -379.54152 -379.54152 2.2417623 4.7476386 3.8615013 -1.8838529 -379.54152 0 1132900 -379.54153 -379.54153 1.9123005 2.2796221 1.4665858 1.9906936 -379.54153 0 1133000 -379.54153 -379.54153 0.78430719 0.91511715 0.50724291 0.93056151 -379.54153 0 1133100 -379.54153 -379.54153 -0.088319149 -0.41662836 0.018316868 0.13335404 -379.54153 0 1133200 -379.54153 -379.54153 -0.32993989 0.19119344 -0.86702609 -0.31398701 -379.54153 0 1133300 -379.54153 -379.54153 -0.051879148 0.034622915 0.015954068 -0.20621443 -379.54153 0 1133400 -379.54153 -379.54153 0.0061170597 0.0082418832 -0.0014669861 0.011576282 -379.54153 0 1133500 -379.54153 -379.54153 0.00026188016 -0.00061799797 0.00097210134 0.0004315371 -379.54153 0 1133600 -379.54153 -379.54153 2.8160896e-06 7.1638841e-07 4.6982961e-06 3.0335844e-06 -379.54153 0 1133700 -379.54153 -379.54153 -3.5396893e-09 8.6805508e-09 -2.0405583e-08 1.1059641e-09 -379.54153 0 1133708 -379.54153 -379.54153 -1.5860362e-08 2.0409337e-08 -3.9589078e-08 -2.8401344e-08 -379.54153 0 Loop time of 8.93352 on 1 procs for 1032 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 = -379.541414235 -379.541527583 -379.541527583 Force two-norm initial, final = 0.215117 4.88979e-11 Force max component initial, final = 0.150937 3.49191e-11 Final line search alpha, max atom move = 1 3.49191e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7004 | 7.7004 | 7.7004 | 0.0 | 86.20 Neigh | 0.12987 | 0.12987 | 0.12987 | 0.0 | 1.45 Comm | 0.28918 | 0.28918 | 0.28918 | 0.0 | 3.24 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.01 Modify | 0.035145 | 0.035145 | 0.035145 | 0.0 | 0.39 Other | | 0.7784 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133708 -379.51762 -379.51762 65.539844 -303.67613 228.66524 271.63042 -379.51762 0 1133800 -379.51794 -379.51794 50.296303 46.926473 55.84029 48.122146 -379.51794 0 1133900 -379.51798 -379.51798 -4.1906575 -5.525244 -3.3875646 -3.6591641 -379.51798 0 1134000 -379.51799 -379.51799 0.38182742 1.8563695 0.75169329 -1.4625805 -379.51799 0 1134100 -379.51799 -379.51799 0.086998557 -0.49888372 1.2264367 -0.46655734 -379.51799 0 1134200 -379.51799 -379.51799 0.22377987 -0.19556943 0.31503103 0.55187801 -379.51799 0 1134300 -379.51799 -379.51799 0.012771995 0.033898557 -0.031091006 0.035508433 -379.51799 0 1134400 -379.51799 -379.51799 0.04209167 0.03130679 0.059364428 0.03560379 -379.51799 0 1134500 -379.51799 -379.51799 -1.6537996e-06 -6.8968358e-06 4.3800561e-06 -2.4446191e-06 -379.51799 0 1134569 -379.51799 -379.51799 3.5139048e-09 1.1047643e-07 -1.6257066e-07 6.2635944e-08 -379.51799 0 Loop time of 7.96723 on 1 procs for 861 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 = -379.517622565 -379.517985803 -379.517985803 Force two-norm initial, final = 0.418053 3.13996e-10 Force max component initial, final = 0.267879 1.43404e-10 Final line search alpha, max atom move = 1 1.43404e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2011 | 6.2011 | 6.2011 | 0.0 | 77.83 Neigh | 0.61176 | 0.61176 | 0.61176 | 0.0 | 7.68 Comm | 0.26039 | 0.26039 | 0.26039 | 0.0 | 3.27 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.02 Other | | 0.8917 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 133 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 : 1134569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134569 -379.46317 -379.46317 146.08981 -375.67304 266.59362 547.34884 -379.46317 0 1134600 -379.46403 -379.46403 -48.250213 -65.687561 -95.825292 16.762213 -379.46403 0 1134700 -379.46417 -379.46417 6.9673836 3.1011697 7.3352243 10.465757 -379.46417 0 1134800 -379.46419 -379.46419 -0.8799896 -0.28286327 -1.5046674 -0.8524381 -379.46419 0 1134900 -379.46419 -379.46419 -0.15012667 -0.54454643 0.14475454 -0.050588131 -379.46419 0 1135000 -379.46419 -379.46419 -2.2064143e-05 -0.00049545435 -0.00017090861 0.00060017054 -379.46419 0 1135100 -379.46419 -379.46419 -1.8994627e-06 -1.4701313e-06 -1.8023132e-06 -2.4259435e-06 -379.46419 0 1135161 -379.46419 -379.46419 1.0663407e-08 2.6238504e-08 1.4416117e-07 -1.3840945e-07 -379.46419 0 Loop time of 5.79441 on 1 procs for 592 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 = -379.463165367 -379.464188113 -379.464188113 Force two-norm initial, final = 0.648583 1.78799e-10 Force max component initial, final = 0.482877 1.27175e-10 Final line search alpha, max atom move = 1 1.27175e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3804 | 4.3804 | 4.3804 | 0.0 | 75.60 Neigh | 0.63514 | 0.63514 | 0.63514 | 0.0 | 10.96 Comm | 0.32981 | 0.32981 | 0.32981 | 0.0 | 5.69 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.03 Other | | 0.4473 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 140 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 : 1135161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135161 -379.38678 -379.38678 211.40554 -471.4783 180.33267 925.36226 -379.38678 0 1135200 -379.38879 -379.38879 -7.8167054 -16.30246 9.0894464 -16.237102 -379.38879 0 1135300 -379.38895 -379.38895 12.968685 18.27963 11.360967 9.2654586 -379.38895 0 1135400 -379.38897 -379.38897 0.5333589 -2.250105 3.1303905 0.71979117 -379.38897 0 1135500 -379.38897 -379.38897 -0.2366827 -0.46776115 0.68676213 -0.9290491 -379.38897 0 1135600 -379.38897 -379.38897 0.18524254 0.17866552 0.27686716 0.10019495 -379.38897 0 1135700 -379.38897 -379.38897 0.0040674498 0.040822316 -0.0086395358 -0.019980431 -379.38897 0 1135720 -379.38897 -379.38897 0.0019078387 -0.0062956116 0.024582049 -0.012562921 -379.38897 0 Loop time of 5.66335 on 1 procs for 559 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 = -379.386780407 -379.388973334 -379.388973334 Force two-norm initial, final = 0.953311 2.54286e-05 Force max component initial, final = 0.816459 2.16902e-05 Final line search alpha, max atom move = 1 2.16902e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0976 | 4.0976 | 4.0976 | 0.0 | 72.35 Neigh | 0.87199 | 0.87199 | 0.87199 | 0.0 | 15.40 Comm | 0.37081 | 0.37081 | 0.37081 | 0.0 | 6.55 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.02 Other | | 0.3213 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 178 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135720 -379.29949 -379.29949 138.35933 -500.47809 281.53149 634.02459 -379.29949 0 1135800 -379.30146 -379.30146 49.113332 57.758543 59.592905 29.988548 -379.30146 0 1135900 -379.3015 -379.3015 -3.4324371 3.4674955 -13.153942 -0.61086523 -379.3015 0 1136000 -379.3015 -379.3015 -1.6954738 -2.9393583 -0.92065339 -1.2264097 -379.3015 0 1136100 -379.3015 -379.3015 0.041592668 0.0093804921 0.081059415 0.034338096 -379.3015 0 1136200 -379.3015 -379.3015 -4.7755757e-05 0.00037893927 -0.00029224912 -0.00022995742 -379.3015 0 1136300 -379.3015 -379.3015 0.00019964803 0.00019522239 0.00023340865 0.00017031304 -379.3015 0 1136316 -379.3015 -379.3015 -4.6777259e-06 2.7416718e-05 1.7796394e-05 -5.924629e-05 -379.3015 0 Loop time of 5.85957 on 1 procs for 596 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 = -379.299489722 -379.301501925 -379.301501925 Force two-norm initial, final = 0.790601 6.33141e-08 Force max component initial, final = 0.559502 5.22776e-08 Final line search alpha, max atom move = 1 5.22776e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3705 | 4.3705 | 4.3705 | 0.0 | 74.59 Neigh | 0.6975 | 0.6975 | 0.6975 | 0.0 | 11.90 Comm | 0.21123 | 0.21123 | 0.21123 | 0.0 | 3.60 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.02 Other | | 0.5787 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 160 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136316 -379.20708 -379.20708 172.72432 -598.788 256.88117 860.0798 -379.20708 0 1136400 -379.20948 -379.20948 -36.799504 -37.289123 -42.12995 -30.979438 -379.20948 0 1136500 -379.20958 -379.20958 -1.0643401 -0.73419893 -0.39863026 -2.060191 -379.20958 0 1136600 -379.20958 -379.20958 0.42393145 0.90470304 0.1991018 0.1679895 -379.20958 0 1136700 -379.20958 -379.20958 -0.48578465 -0.67015264 -0.75311223 -0.034089075 -379.20958 0 1136800 -379.20958 -379.20958 -0.0020289627 2.2532798e-05 0.0024711228 -0.0085805437 -379.20958 0 1136834 -379.20958 -379.20958 -0.043518969 -0.056969452 -0.059068462 -0.014518994 -379.20958 0 Loop time of 5.20407 on 1 procs for 518 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 = -379.207082444 -379.209578447 -379.209578447 Force two-norm initial, final = 0.98439 7.40589e-05 Force max component initial, final = 0.759075 5.21311e-05 Final line search alpha, max atom move = 1 5.21311e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5215 | 3.5215 | 3.5215 | 0.0 | 67.67 Neigh | 0.75571 | 0.75571 | 0.75571 | 0.0 | 14.52 Comm | 0.38549 | 0.38549 | 0.38549 | 0.0 | 7.41 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.33 Other | | 0.5238 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 162 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136834 -379.11748 -379.11748 124.05022 -568.16634 229.72747 710.58952 -379.11748 0 1136900 -379.11969 -379.11969 -69.665304 -100.96731 -28.31918 -79.709419 -379.11969 0 1137000 -379.11992 -379.11992 -30.504384 -33.733379 -28.965955 -28.813817 -379.11992 0 1137100 -379.11993 -379.11993 -3.1771474 0.071031449 -3.479726 -6.1227475 -379.11993 0 1137200 -379.11993 -379.11993 0.11422289 -0.14909307 0.21986376 0.27189798 -379.11993 0 1137300 -379.11993 -379.11993 0.11282677 -0.11711694 0.14199762 0.31359963 -379.11993 0 1137400 -379.11993 -379.11993 0.059522231 0.13840716 0.046483699 -0.0063241646 -379.11993 0 1137500 -379.11993 -379.11993 0.087926839 0.15603578 0.051100048 0.056644693 -379.11993 0 1137600 -379.11993 -379.11993 0.00018356539 -0.011344661 0.0035258946 0.0083694622 -379.11993 0 1137700 -379.11993 -379.11993 3.958778e-05 4.0258812e-05 3.3450537e-05 4.5053989e-05 -379.11993 0 1137774 -379.11993 -379.11993 1.4420876e-06 1.6624311e-06 1.8643681e-06 7.9946367e-07 -379.11993 0 Loop time of 8.62475 on 1 procs for 940 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 = -379.117477509 -379.119934865 -379.119934865 Force two-norm initial, final = 0.86078 2.32497e-09 Force max component initial, final = 0.627233 1.64578e-09 Final line search alpha, max atom move = 1 1.64578e-09 Iterations, force evaluations = 940 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9186 | 6.9186 | 6.9186 | 0.0 | 80.22 Neigh | 0.57662 | 0.57662 | 0.57662 | 0.0 | 6.69 Comm | 0.39498 | 0.39498 | 0.39498 | 0.0 | 4.58 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0020537 | 0.0020537 | 0.0020537 | 0.0 | 0.02 Other | | 0.7321 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 132 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 : 1137774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137774 -379.03779 -379.03779 131.42392 -433.8399 201.25833 626.85333 -379.03779 0 1137800 -379.03926 -379.03926 4.2992875 -14.467372 -250.71312 278.07835 -379.03926 0 1137900 -379.03958 -379.03958 -1.1335682 -0.30088522 0.46046519 -3.5602844 -379.03958 0 1138000 -379.03961 -379.03961 -0.44162648 2.9084592 0.80172355 -5.0350622 -379.03961 0 1138100 -379.03961 -379.03961 1.8990202 1.9601067 0.90887977 2.8280741 -379.03961 0 1138200 -379.03961 -379.03961 -0.020090579 -0.021631536 -0.041591216 0.0029510148 -379.03961 0 1138300 -379.03961 -379.03961 -0.00021854998 0.0024243576 0.0006118723 -0.0036918799 -379.03961 0 1138305 -379.03961 -379.03961 3.7959981e-05 0.00033124636 0.00029154141 -0.00050890783 -379.03961 0 Loop time of 4.98032 on 1 procs for 531 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 = -379.037785684 -379.039608469 -379.039608469 Force two-norm initial, final = 0.726856 1.03417e-06 Force max component initial, final = 0.553432 4.49261e-07 Final line search alpha, max atom move = 1 4.49261e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9993 | 3.9993 | 3.9993 | 0.0 | 80.30 Neigh | 0.43289 | 0.43289 | 0.43289 | 0.0 | 8.69 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 2.76 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.02 Other | | 0.4092 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138305 -378.97301 -378.97301 126.51972 -331.0506 156.59455 554.01522 -378.97301 0 1138400 -378.97413 -378.97413 2.4515017 2.4888372 1.5356294 3.3300386 -378.97413 0 1138500 -378.97413 -378.97413 0.20847633 0.032026204 0.20636647 0.3870363 -378.97413 0 1138600 -378.97413 -378.97413 0.10222482 0.18263308 0.13194982 -0.007908452 -378.97413 0 1138698 -378.97413 -378.97413 0.0023478493 0.0017705183 0.0028101522 0.0024628776 -378.97413 0 Loop time of 3.58099 on 1 procs for 393 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 = -378.973006679 -378.974132421 -378.974132421 Force two-norm initial, final = 0.61234 3.80106e-06 Force max component initial, final = 0.48921 2.48151e-06 Final line search alpha, max atom move = 1 2.48151e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8609 | 2.8609 | 2.8609 | 0.0 | 79.89 Neigh | 0.23282 | 0.23282 | 0.23282 | 0.0 | 6.50 Comm | 0.1555 | 0.1555 | 0.1555 | 0.0 | 4.34 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.3309 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 1138698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138698 -378.92529 -378.92529 70.477057 -310.58869 83.092016 438.92784 -378.92529 0 1138700 -378.92536 -378.92536 188.48893 301.11791 130.08776 134.26113 -378.92536 0 1138800 -378.9259 -378.9259 1.8542234 1.3865393 0.61146158 3.5646695 -378.9259 0 1138900 -378.92591 -378.92591 0.33265207 0.39764088 0.46878674 0.13152858 -378.92591 0 1139000 -378.92591 -378.92591 -0.02244021 0.065353953 0.010207301 -0.14288189 -378.92591 0 1139100 -378.92591 -378.92591 -0.43731089 -0.87091362 -0.16887132 -0.27214773 -378.92591 0 1139156 -378.92591 -378.92591 -0.002980585 0.015214649 0.03613085 -0.060287254 -378.92591 0 Loop time of 4.07344 on 1 procs for 458 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 = -378.925286392 -378.925905748 -378.925905748 Force two-norm initial, final = 0.496331 6.38963e-05 Force max component initial, final = 0.387629 5.32373e-05 Final line search alpha, max atom move = 1 5.32373e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2248 | 3.2248 | 3.2248 | 0.0 | 79.17 Neigh | 0.30218 | 0.30218 | 0.30218 | 0.0 | 7.42 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 3.50 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.02 Other | | 0.4029 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 49 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 : 1139156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139156 -378.89719 -378.89719 32.94919 -187.52135 33.905611 252.46331 -378.89719 0 1139200 -378.89737 -378.89737 0.5555095 5.0815238 7.0504664 -10.465462 -378.89737 0 1139300 -378.89739 -378.89739 1.0307212 0.81864264 -0.54342921 2.8169502 -378.89739 0 1139400 -378.89739 -378.89739 0.31150104 0.19948712 -0.39549477 1.1305108 -378.89739 0 1139500 -378.89739 -378.89739 -0.26922416 -0.3631291 -0.96726798 0.52272459 -378.89739 0 1139598 -378.89739 -378.89739 -0.0012680303 -0.0014673587 -0.00088576385 -0.0014509684 -378.89739 0 Loop time of 3.99602 on 1 procs for 442 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 = -378.897186495 -378.897391067 -378.897391067 Force two-norm initial, final = 0.288204 5.13113e-06 Force max component initial, final = 0.222972 1.29609e-06 Final line search alpha, max atom move = 1 1.29609e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3691 | 3.3691 | 3.3691 | 0.0 | 84.31 Neigh | 0.21225 | 0.21225 | 0.21225 | 0.0 | 5.31 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 3.18 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.02 Other | | 0.2867 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 1139598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139598 -378.88918 -378.88918 -28.681036 -107.01865 16.598407 4.3771373 -378.88918 0 1139600 -378.88919 -378.88919 -11.811021 3.5232492 -18.480556 -20.475756 -378.88919 0 1139700 -378.88921 -378.88921 1.357867 1.0172652 3.4482642 -0.39192847 -378.88921 0 1139800 -378.88922 -378.88922 0.847349 -0.033440122 0.82407302 1.7514141 -378.88922 0 1139900 -378.88922 -378.88922 0.15149366 1.2709736 -0.091368668 -0.72512392 -378.88922 0 1140000 -378.88922 -378.88922 0.0020213572 0.6589148 0.23355835 -0.88640908 -378.88922 0 1140100 -378.88922 -378.88922 0.017753283 0.0069207348 0.026940487 0.019398628 -378.88922 0 1140200 -378.88922 -378.88922 -0.00063926011 -0.0022420939 0.0018973648 -0.0015730512 -378.88922 0 1140300 -378.88922 -378.88922 -2.8983689e-05 -5.7824526e-05 -0.00011151926 8.2392716e-05 -378.88922 0 1140400 -378.88922 -378.88922 -8.8550092e-10 -6.4556892e-09 -2.2555518e-09 6.0547382e-09 -378.88922 0 1140500 -378.88922 -378.88922 -5.2730491e-10 1.2376685e-08 6.7295645e-10 -1.4631557e-08 -378.88922 0 1140506 -378.88922 -378.88922 -6.8176079e-09 -9.4112357e-09 -4.4157486e-09 -6.6258394e-09 -378.88922 0 Loop time of 7.80131 on 1 procs for 908 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.88918457 -378.889215598 -378.889215598 Force two-norm initial, final = 0.0986267 1.268e-11 Force max component initial, final = 0.0945207 8.31238e-12 Final line search alpha, max atom move = 1 8.31238e-12 Iterations, force evaluations = 908 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6132 | 6.6132 | 6.6132 | 0.0 | 84.77 Neigh | 0.082358 | 0.082358 | 0.082358 | 0.0 | 1.06 Comm | 0.29549 | 0.29549 | 0.29549 | 0.0 | 3.79 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Modify | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.03 Other | | 0.8079 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140506 -378.90251 -378.90251 -69.699997 18.355525 -29.355124 -198.10039 -378.90251 0 1140600 -378.90261 -378.90261 -0.74334161 -0.61005773 -2.1511753 0.53120815 -378.90261 0 1140700 -378.90261 -378.90261 0.26978622 -0.2189794 0.074382356 0.95395571 -378.90261 0 1140800 -378.90261 -378.90261 0.13545571 0.13924608 -0.0033433512 0.27046441 -378.90261 0 1140900 -378.90261 -378.90261 0.021196809 0.028684672 -0.091337257 0.12624301 -378.90261 0 1141000 -378.90261 -378.90261 -4.5983948e-07 -8.1051112e-05 7.151201e-05 8.159584e-06 -378.90261 0 1141100 -378.90261 -378.90261 -5.6778865e-08 -8.9924884e-08 -2.6600776e-08 -5.3810936e-08 -378.90261 0 1141200 -378.90261 -378.90261 1.7359733e-08 -1.2083581e-08 4.6219539e-08 1.7943241e-08 -378.90261 0 1141247 -378.90261 -378.90261 1.7808133e-09 4.0364893e-09 -1.0487143e-10 1.4108222e-09 -378.90261 0 Loop time of 6.37575 on 1 procs for 741 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 = -378.90250944 -378.902609138 -378.902609138 Force two-norm initial, final = 0.183696 5.12241e-12 Force max component initial, final = 0.174962 3.56479e-12 Final line search alpha, max atom move = 1 3.56479e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1448 | 5.1448 | 5.1448 | 0.0 | 80.69 Neigh | 0.14899 | 0.14899 | 0.14899 | 0.0 | 2.34 Comm | 0.35286 | 0.35286 | 0.35286 | 0.0 | 5.53 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.03 Other | | 0.7271 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141247 -378.93742 -378.93742 -64.244378 263.32294 -76.631806 -379.42427 -378.93742 0 1141300 -378.93784 -378.93784 43.694285 102.3504 42.210793 -13.478337 -378.93784 0 1141400 -378.93787 -378.93787 0.99505 2.4777104 0.48256941 0.02487018 -378.93787 0 1141500 -378.93787 -378.93787 -0.84327577 -3.114162 0.12415343 0.46018124 -378.93787 0 1141600 -378.93787 -378.93787 -0.074551548 -0.95745654 -0.59982119 1.3336231 -378.93787 0 1141700 -378.93787 -378.93787 0.0060893588 0.039316291 0.020940264 -0.041988478 -378.93787 0 1141800 -378.93787 -378.93787 4.2302583e-06 -1.3811789e-05 1.5220337e-05 1.1282227e-05 -378.93787 0 1141900 -378.93787 -378.93787 8.5888916e-06 -6.1836209e-06 1.2075437e-05 1.9874859e-05 -378.93787 0 1141904 -378.93787 -378.93787 5.3071542e-07 9.9441334e-07 4.8227909e-07 1.1545382e-07 -378.93787 0 Loop time of 5.93553 on 1 procs for 657 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 = -378.937421435 -378.937866006 -378.937866006 Force two-norm initial, final = 0.424736 2.39889e-09 Force max component initial, final = 0.335087 8.78053e-10 Final line search alpha, max atom move = 1 8.78053e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0055 | 5.0055 | 5.0055 | 0.0 | 84.33 Neigh | 0.20362 | 0.20362 | 0.20362 | 0.0 | 3.43 Comm | 0.30152 | 0.30152 | 0.30152 | 0.0 | 5.08 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.03 Other | | 0.423 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141904 -378.99191 -378.99191 -124.75276 343.80703 -155.97389 -562.09142 -378.99191 0 1142000 -378.99284 -378.99284 1.4417778 0.91219315 1.303748 2.1093923 -378.99284 0 1142100 -378.99286 -378.99286 0.60830888 0.46438128 0.27599137 1.084554 -378.99286 0 1142200 -378.99286 -378.99286 -0.59931451 -1.2610587 -0.35891067 -0.17797412 -378.99286 0 1142300 -378.99286 -378.99286 -0.013287813 -0.15849821 0.21958409 -0.10094933 -378.99286 0 1142400 -378.99286 -378.99286 -9.5959366e-05 -0.0011946799 0.00042178955 0.00048501229 -378.99286 0 1142500 -378.99286 -378.99286 -1.340964e-05 0.00046226376 7.5952433e-05 -0.00057844511 -378.99286 0 1142600 -378.99286 -378.99286 -2.8303929e-06 -1.070844e-05 -9.4984637e-07 3.1671077e-06 -378.99286 0 1142700 -378.99286 -378.99286 -1.9203994e-09 -3.9490304e-10 -1.5211997e-09 -3.8450954e-09 -378.99286 0 1142753 -378.99286 -378.99286 6.2029095e-09 6.9173356e-09 7.0484277e-09 4.6429653e-09 -378.99286 0 Loop time of 7.64611 on 1 procs for 849 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 = -378.991907567 -378.992855821 -378.992855821 Force two-norm initial, final = 0.615853 1.09996e-11 Force max component initial, final = 0.49637 6.22413e-12 Final line search alpha, max atom move = 1 6.22413e-12 Iterations, force evaluations = 849 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2078 | 6.2078 | 6.2078 | 0.0 | 81.19 Neigh | 0.2599 | 0.2599 | 0.2599 | 0.0 | 3.40 Comm | 0.29865 | 0.29865 | 0.29865 | 0.0 | 3.91 Output | 0.016604 | 0.016604 | 0.016604 | 0.0 | 0.22 Modify | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.03 Other | | 0.8609 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142753 -379.06315 -379.06315 -179.04687 302.78934 -168.13667 -671.79328 -379.06315 0 1142800 -379.06477 -379.06477 -19.771091 -9.7826344 -22.067041 -27.463599 -379.06477 0 1142900 -379.06496 -379.06496 -27.222496 -63.510732 -42.090811 23.934056 -379.06496 0 1143000 -379.06498 -379.06498 -0.27715502 0.22017276 -0.080753962 -0.97088387 -379.06498 0 1143100 -379.06498 -379.06498 -0.59050583 -1.5774674 -1.3257929 1.1317427 -379.06498 0 1143200 -379.06498 -379.06498 0.13292222 0.23863591 0.23757173 -0.077440994 -379.06498 0 1143300 -379.06498 -379.06498 0.054870812 0.044185087 0.11502559 0.0054017606 -379.06498 0 1143400 -379.06498 -379.06498 0.0099921889 -0.014834218 -0.035404592 0.080215377 -379.06498 0 1143495 -379.06498 -379.06498 -0.00071505024 -0.0092606845 0.0049427593 0.0021727745 -379.06498 0 Loop time of 6.79331 on 1 procs for 742 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 = -379.06315108 -379.064981738 -379.064981738 Force two-norm initial, final = 0.694283 1.64944e-05 Force max component initial, final = 0.593177 8.17394e-06 Final line search alpha, max atom move = 1 8.17394e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2997 | 5.2997 | 5.2997 | 0.0 | 78.01 Neigh | 0.52512 | 0.52512 | 0.52512 | 0.0 | 7.73 Comm | 0.31467 | 0.31467 | 0.31467 | 0.0 | 4.63 Output | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.02 Modify | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.26 Other | | 0.6346 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143495 -379.14965 -379.14965 -112.3917 558.48724 -176.72268 -718.93965 -379.14965 0 1143500 -379.15075 -379.15075 -405.08555 -372.40637 -918.22069 75.370399 -379.15075 0 1143600 -379.15168 -379.15168 28.465799 37.539185 44.43084 3.4273733 -379.15168 0 1143700 -379.15175 -379.15175 8.7626619 3.6655339 13.44515 9.1773016 -379.15175 0 1143800 -379.15175 -379.15175 -1.5927879 -9.6728067 2.1740778 2.7203651 -379.15175 0 1143900 -379.15175 -379.15175 -0.13290709 -0.2707238 -0.21482938 0.086831898 -379.15175 0 1144000 -379.15175 -379.15175 0.024013713 0.017361133 -0.013100698 0.067780703 -379.15175 0 1144100 -379.15175 -379.15175 0.015536052 0.010979413 0.019064652 0.016564091 -379.15175 0 1144164 -379.15175 -379.15175 -0.00061470303 -0.00083444815 -0.00070511651 -0.00030454442 -379.15175 0 Loop time of 6.40966 on 1 procs for 669 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 = -379.149653673 -379.1517521 -379.1517521 Force two-norm initial, final = 0.84664 1.32329e-06 Force max component initial, final = 0.634647 7.36292e-07 Final line search alpha, max atom move = 1 7.36292e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0111 | 5.0111 | 5.0111 | 0.0 | 78.18 Neigh | 0.71355 | 0.71355 | 0.71355 | 0.0 | 11.13 Comm | 0.20167 | 0.20167 | 0.20167 | 0.0 | 3.15 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.02 Other | | 0.4816 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1144164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144164 -379.24464 -379.24464 -175.59228 539.43595 -222.40977 -843.80302 -379.24464 0 1144200 -379.24681 -379.24681 29.432692 28.250743 32.577073 27.470261 -379.24681 0 1144300 -379.24703 -379.24703 -17.334966 -35.581502 -7.3548655 -9.0685308 -379.24703 0 1144400 -379.24706 -379.24706 -0.75522331 -0.50930611 -0.27102757 -1.4853363 -379.24706 0 1144500 -379.24706 -379.24706 -1.5574171 -1.6073726 -1.3163414 -1.7485373 -379.24706 0 1144600 -379.24706 -379.24706 0.039997418 0.049523284 -0.018064093 0.088533063 -379.24706 0 1144700 -379.24706 -379.24706 0.00051663205 0.00039733812 0.00080064223 0.0003519158 -379.24706 0 1144799 -379.24706 -379.24706 -1.8540572e-05 7.0747668e-06 -6.7209969e-05 4.5134864e-06 -379.24706 0 Loop time of 6.23364 on 1 procs for 635 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 = -379.244637064 -379.247058325 -379.247058325 Force two-norm initial, final = 0.936286 1.17581e-07 Force max component initial, final = 0.744748 5.93191e-08 Final line search alpha, max atom move = 1 5.93191e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9192 | 4.9192 | 4.9192 | 0.0 | 78.91 Neigh | 0.63858 | 0.63858 | 0.63858 | 0.0 | 10.24 Comm | 0.2112 | 0.2112 | 0.2112 | 0.0 | 3.39 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.02 Other | | 0.463 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 164 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 : 1144799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144799 -379.33971 -379.33971 -197.29768 518.4798 -266.64002 -843.73283 -379.33971 0 1144800 -379.33993 -379.33993 224.51943 175.89518 113.64363 384.01949 -379.33993 0 1144900 -379.34215 -379.34215 -12.723934 1.6134069 -2.9741179 -36.81109 -379.34215 0 1145000 -379.34219 -379.34219 -2.4450767 -1.5495044 -1.3142085 -4.4715171 -379.34219 0 1145100 -379.34219 -379.34219 0.3642825 -0.27169866 -0.21430852 1.5788547 -379.34219 0 1145200 -379.34219 -379.34219 -2.387583 -0.97595068 -3.1034334 -3.0833649 -379.34219 0 1145300 -379.34219 -379.34219 -0.22569381 -0.7004548 -0.22916039 0.25253378 -379.34219 0 1145400 -379.34219 -379.34219 -0.073015481 -0.069085016 0.019991213 -0.16995264 -379.34219 0 1145500 -379.34219 -379.34219 -0.01314451 0.021891845 -0.016102606 -0.04522277 -379.34219 0 1145520 -379.34219 -379.34219 0.0040848652 0.0055610875 0.0025823439 0.0041111643 -379.34219 0 Loop time of 7.36039 on 1 procs for 721 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 = -379.339713996 -379.342193048 -379.342193048 Force two-norm initial, final = 0.936322 1.05644e-05 Force max component initial, final = 0.744569 4.90524e-06 Final line search alpha, max atom move = 1 4.90524e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0135 | 5.0135 | 5.0135 | 0.0 | 68.11 Neigh | 1.1028 | 1.1028 | 1.1028 | 0.0 | 14.98 Comm | 0.43082 | 0.43082 | 0.43082 | 0.0 | 5.85 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.28 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.02 Other | | 0.7909 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 242 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145520 -379.42672 -379.42672 -157.06183 510.40773 -227.24049 -754.35275 -379.42672 0 1145600 -379.42871 -379.42871 42.046712 28.675197 70.053249 27.411692 -379.42871 0 1145700 -379.42876 -379.42876 7.410092 13.106318 0.37170424 8.7522536 -379.42876 0 1145800 -379.42877 -379.42877 -0.64999057 -0.13479519 -1.1194293 -0.69574722 -379.42877 0 1145900 -379.42877 -379.42877 0.035089867 -0.28009644 0.13896508 0.24640097 -379.42877 0 1145992 -379.42877 -379.42877 0.0072243812 -0.0045255202 0.025350689 0.00084797455 -379.42877 0 Loop time of 4.92066 on 1 procs for 472 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 = -379.42671669 -379.428765521 -379.428765521 Force two-norm initial, final = 0.856258 3.07568e-05 Force max component initial, final = 0.665581 2.23678e-05 Final line search alpha, max atom move = 1 2.23678e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5486 | 3.5486 | 3.5486 | 0.0 | 72.12 Neigh | 0.79044 | 0.79044 | 0.79044 | 0.0 | 16.06 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 4.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.02 Other | | 0.3784 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 176 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145992 -379.49555 -379.49555 -98.715288 510.00849 -220.3758 -585.77855 -379.49555 0 1146000 -379.49643 -379.49643 92.992244 160.45725 80.791821 37.727666 -379.49643 0 1146100 -379.49682 -379.49682 -3.023705 -3.4039381 -2.0791303 -3.5880467 -379.49682 0 1146200 -379.49685 -379.49685 -0.47609511 -2.3307791 -0.7390304 1.6415241 -379.49685 0 1146300 -379.49685 -379.49685 0.06473056 0.075449173 0.76751956 -0.64877706 -379.49685 0 1146400 -379.49685 -379.49685 -0.0011549462 -0.0012488101 -0.0016326805 -0.00058334814 -379.49685 0 1146427 -379.49685 -379.49685 0.0031829633 0.0062916563 0.0061582785 -0.0029010449 -379.49685 0 Loop time of 4.12197 on 1 procs for 435 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 = -379.495547041 -379.496846723 -379.496846723 Force two-norm initial, final = 0.73244 8.41577e-06 Force max component initial, final = 0.516775 5.54841e-06 Final line search alpha, max atom move = 1 5.54841e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4156 | 3.4156 | 3.4156 | 0.0 | 82.86 Neigh | 0.35841 | 0.35841 | 0.35841 | 0.0 | 8.69 Comm | 0.046513 | 0.046513 | 0.046513 | 0.0 | 1.13 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.02 Other | | 0.3002 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1146427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146427 -379.53678 -379.53678 -119.05099 339.32965 -283.17095 -413.31168 -379.53678 0 1146500 -379.53736 -379.53736 10.766165 17.368529 11.893832 3.0361356 -379.53736 0 1146600 -379.53738 -379.53738 0.33417807 1.213436 0.32064569 -0.53154754 -379.53738 0 1146700 -379.53738 -379.53738 0.065733064 -0.049899335 -0.056521058 0.30361959 -379.53738 0 1146800 -379.53738 -379.53738 0.063298958 0.044089076 0.039653527 0.10615427 -379.53738 0 1146900 -379.53738 -379.53738 0.00085552421 -0.00078730594 0.001567645 0.0017862335 -379.53738 0 1147000 -379.53738 -379.53738 0.00012270266 -0.00034872638 0.00035135023 0.00036548415 -379.53738 0 1147041 -379.53738 -379.53738 -1.7180139e-05 -0.00018439018 4.8275583e-05 8.4574181e-05 -379.53738 0 Loop time of 5.85915 on 1 procs for 614 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 = -379.536778692 -379.537382828 -379.537382828 Force two-norm initial, final = 0.54518 1.84614e-07 Force max component initial, final = 0.364593 1.62604e-07 Final line search alpha, max atom move = 1 1.62604e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7008 | 4.7008 | 4.7008 | 0.0 | 80.23 Neigh | 0.48652 | 0.48652 | 0.48652 | 0.0 | 8.30 Comm | 0.29263 | 0.29263 | 0.29263 | 0.0 | 4.99 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.017604 | 0.017604 | 0.017604 | 0.0 | 0.30 Other | | 0.3614 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 130 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 : 1147041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147041 -379.54421 -379.54421 -11.080797 291.59796 -219.71861 -105.12175 -379.54421 0 1147100 -379.54431 -379.54431 1.1319176 3.5267366 0.77367516 -0.90465907 -379.54431 0 1147200 -379.54432 -379.54432 2.5003535 3.155006 10.182257 -5.8362021 -379.54432 0 1147300 -379.54432 -379.54432 0.1642857 0.32893614 -0.19481452 0.35873547 -379.54432 0 1147400 -379.54432 -379.54432 -0.02926395 -0.057303019 -0.007000915 -0.023487916 -379.54432 0 1147437 -379.54432 -379.54432 -0.0090260431 -0.0035912105 -0.0059999825 -0.017486936 -379.54432 0 Loop time of 3.61541 on 1 procs for 396 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 = -379.544209713 -379.544321975 -379.544321975 Force two-norm initial, final = 0.337108 1.8142e-05 Force max component initial, final = 0.257202 1.54248e-05 Final line search alpha, max atom move = 1 1.54248e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0234 | 3.0234 | 3.0234 | 0.0 | 83.62 Neigh | 0.16954 | 0.16954 | 0.16954 | 0.0 | 4.69 Comm | 0.17559 | 0.17559 | 0.17559 | 0.0 | 4.86 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.02 Other | | 0.2459 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1147437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147437 -379.51509 -379.51509 52.822918 58.177196 -204.151 304.44256 -379.51509 0 1147500 -379.5154 -379.5154 2.7956288 -2.970129 -16.402539 27.759555 -379.5154 0 1147600 -379.51541 -379.51541 1.1256279 4.1638266 4.4703273 -5.2572703 -379.51541 0 1147700 -379.51542 -379.51542 1.0848177 1.2395678 1.7894309 0.22545445 -379.51542 0 1147800 -379.51542 -379.51542 -0.092961845 -0.17904521 -1.5504816e-05 -0.09982482 -379.51542 0 1147900 -379.51542 -379.51542 -0.0010368853 -0.0088429911 0.0073234546 -0.0015911195 -379.51542 0 1147910 -379.51542 -379.51542 -0.0001134472 -7.717621e-05 -0.00017465358 -8.8511814e-05 -379.51542 0 Loop time of 4.24349 on 1 procs for 473 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.515087881 -379.515416903 -379.515416903 Force two-norm initial, final = 0.33759 1.29229e-06 Force max component initial, final = 0.268529 2.8709e-07 Final line search alpha, max atom move = 1 2.8709e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6255 | 3.6255 | 3.6255 | 0.0 | 85.44 Neigh | 0.23956 | 0.23956 | 0.23956 | 0.0 | 5.65 Comm | 0.078216 | 0.078216 | 0.078216 | 0.0 | 1.84 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.03 Other | | 0.299 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147910 -379.4496 -379.4496 166.41249 -19.963135 -127.86585 647.06646 -379.4496 0 1148000 -379.45088 -379.45088 2.8188524 5.7431819 10.230751 -7.5173761 -379.45088 0 1148100 -379.45091 -379.45091 -0.76804976 -0.66514479 -0.97177407 -0.66723043 -379.45091 0 1148200 -379.45091 -379.45091 -0.0018565455 0.0036401581 -0.026646358 0.017436563 -379.45091 0 1148280 -379.45091 -379.45091 8.7323184e-06 0.0030781315 0.0027621168 -0.0058140513 -379.45091 0 Loop time of 3.64897 on 1 procs for 370 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 = -379.44959682 -379.450912398 -379.450912398 Force two-norm initial, final = 0.608382 8.22508e-06 Force max component initial, final = 0.57076 5.12793e-06 Final line search alpha, max atom move = 1 5.12793e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6222 | 2.6222 | 2.6222 | 0.0 | 71.86 Neigh | 0.46757 | 0.46757 | 0.46757 | 0.0 | 12.81 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 3.57 Output | 0.016369 | 0.016369 | 0.016369 | 0.0 | 0.45 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.02 Other | | 0.4117 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 1148280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148280 -379.35196 -379.35196 181.0841 -250.88526 -91.387267 885.52481 -379.35196 0 1148300 -379.35428 -379.35428 -15.183545 -24.198576 -72.196202 50.844143 -379.35428 0 1148400 -379.35454 -379.35454 -9.5844583 -12.955556 -18.839874 3.0420548 -379.35454 0 1148500 -379.35456 -379.35456 0.85443706 0.75327791 6.1013804 -4.2913472 -379.35456 0 1148600 -379.35456 -379.35456 3.0393311 4.2573106 2.2749976 2.5856851 -379.35456 0 1148700 -379.35456 -379.35456 7.2113227e-06 0.0015126942 0.00071429972 -0.00220536 -379.35456 0 1148785 -379.35456 -379.35456 -3.4803522e-05 0.000102722 0.00010959471 -0.00031672727 -379.35456 0 Loop time of 5.04498 on 1 procs for 505 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 = -379.351956776 -379.354564247 -379.354564247 Force two-norm initial, final = 0.85529 3.12649e-07 Force max component initial, final = 0.7812 2.79368e-07 Final line search alpha, max atom move = 1 2.79368e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5537 | 3.5537 | 3.5537 | 0.0 | 70.44 Neigh | 0.72896 | 0.72896 | 0.72896 | 0.0 | 14.45 Comm | 0.18608 | 0.18608 | 0.18608 | 0.0 | 3.69 Output | 0.016463 | 0.016463 | 0.016463 | 0.0 | 0.33 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.02 Other | | 0.5586 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148785 -379.23094 -379.23094 346.9043 -330.74081 12.931104 1358.5226 -379.23094 0 1148800 -379.23467 -379.23467 -368.13179 -365.17044 -297.01906 -442.20587 -379.23467 0 1148900 -379.23572 -379.23572 -12.59151 -13.131372 -30.791243 6.1480852 -379.23572 0 1149000 -379.2358 -379.2358 -11.786557 -11.106662 -40.223813 15.970803 -379.2358 0 1149100 -379.23581 -379.23581 3.0371223 -1.8255017 4.3778804 6.5589881 -379.23581 0 1149200 -379.23581 -379.23581 -0.01847149 -0.03682731 0.017747847 -0.036335006 -379.23581 0 1149300 -379.23581 -379.23581 0.011055277 0.010035705 0.011006278 0.012123848 -379.23581 0 1149400 -379.23581 -379.23581 0.0031598622 -0.00038757416 0.015322357 -0.005455196 -379.23581 0 1149500 -379.23581 -379.23581 1.36632e-07 -6.0058035e-06 -6.1080682e-06 1.2523768e-05 -379.23581 0 1149523 -379.23581 -379.23581 -9.443677e-06 -1.0766644e-05 -1.0013078e-05 -7.5513092e-06 -379.23581 0 Loop time of 7.37844 on 1 procs for 738 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.230944511 -379.235813119 -379.235813119 Force two-norm initial, final = 1.27736 3.84134e-08 Force max component initial, final = 1.19865 9.50446e-09 Final line search alpha, max atom move = 1 9.50446e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4321 | 5.4321 | 5.4321 | 0.0 | 73.62 Neigh | 1.0086 | 1.0086 | 1.0086 | 0.0 | 13.67 Comm | 0.25617 | 0.25617 | 0.25617 | 0.0 | 3.47 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.24 Other | | 0.6632 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 216 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149523 -379.0996 -379.0996 418.52753 -339.1417 47.632254 1547.092 -379.0996 0 1149600 -379.10549 -379.10549 31.790199 38.008235 49.368479 7.9938839 -379.10549 0 1149700 -379.10561 -379.10561 1.4049141 3.0464583 0.6597982 0.50848589 -379.10561 0 1149800 -379.10562 -379.10562 -0.99674977 -1.0960025 1.661667 -3.5559138 -379.10562 0 1149900 -379.10563 -379.10563 0.004842885 0.29252992 -0.14341385 -0.13458742 -379.10563 0 1150000 -379.10563 -379.10563 0.38428088 0.31210297 0.73583258 0.10490708 -379.10563 0 1150100 -379.10563 -379.10563 0.0078054432 0.0064472884 0.0037667756 0.013202266 -379.10563 0 1150200 -379.10563 -379.10563 0.0019640858 0.003065141 0.0026396011 0.00018751532 -379.10563 0 1150300 -379.10563 -379.10563 2.1405687e-08 2.4739343e-06 2.3130407e-06 -4.722758e-06 -379.10563 0 1150400 -379.10563 -379.10563 -2.2425754e-10 -2.0314206e-09 -9.1856782e-10 2.2772158e-09 -379.10563 0 1150471 -379.10563 -379.10563 -4.0503967e-09 -3.728329e-09 3.570797e-09 -1.1993658e-08 -379.10563 0 Loop time of 9.1909 on 1 procs for 948 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 = -379.099597049 -379.105625177 -379.105625177 Force two-norm initial, final = 1.44674 1.25389e-11 Force max component initial, final = 1.36541 1.05835e-11 Final line search alpha, max atom move = 1 1.05835e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8148 | 6.8148 | 6.8148 | 0.0 | 74.15 Neigh | 1.0167 | 1.0167 | 1.0167 | 0.0 | 11.06 Comm | 0.49268 | 0.49268 | 0.49268 | 0.0 | 5.36 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.02 Other | | 0.8642 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 242 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150471 -378.96682 -378.96682 305.99025 -435.69319 13.096809 1340.5671 -378.96682 0 1150500 -378.97175 -378.97175 -107.18942 8.5368882 -198.21868 -131.88646 -378.97175 0 1150600 -378.97213 -378.97213 -27.875501 9.3272781 -29.109976 -63.843804 -378.97213 0 1150700 -378.97217 -378.97217 0.34397285 0.5044423 -0.90099005 1.4284663 -378.97217 0 1150800 -378.97218 -378.97218 -1.248636 -1.3195397 -0.098497713 -2.3278705 -378.97218 0 1150900 -378.97218 -378.97218 0.00022609465 0.0049563868 -0.0042404565 -3.7646445e-05 -378.97218 0 1151000 -378.97218 -378.97218 -9.1412871e-05 -9.255091e-05 -9.2725118e-05 -8.8962586e-05 -378.97218 0 1151100 -378.97218 -378.97218 -7.7276017e-08 1.2312412e-07 1.2478251e-07 -4.7973468e-07 -378.97218 0 1151200 -378.97218 -378.97218 -6.0345927e-09 -1.7173714e-08 2.5945571e-08 -2.6875634e-08 -378.97218 0 1151225 -378.97218 -378.97218 -3.8237988e-09 -1.4376683e-08 -4.8716152e-09 7.776902e-09 -378.97218 0 Loop time of 7.19707 on 1 procs for 754 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 = -378.966822277 -378.972175429 -378.972175429 Force two-norm initial, final = 1.29846 1.60823e-11 Force max component initial, final = 1.18354 1.2699e-11 Final line search alpha, max atom move = 1 1.2699e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5974 | 5.5974 | 5.5974 | 0.0 | 77.77 Neigh | 0.73134 | 0.73134 | 0.73134 | 0.0 | 10.16 Comm | 0.27809 | 0.27809 | 0.27809 | 0.0 | 3.86 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.017906 | 0.017906 | 0.017906 | 0.0 | 0.25 Other | | 0.572 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 158 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 : 1151225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151225 -379.03464 -379.03464 -119.39745 10.230504 209.15475 -577.57761 -379.03464 0 1151300 -379.0357 -379.0357 4.3962774 -4.429236 9.4753566 8.1427115 -379.0357 0 1151400 -379.03572 -379.03572 -0.02270058 0.77226694 -0.082130636 -0.75823804 -379.03572 0 1151500 -379.03572 -379.03572 -0.81677159 -1.7308666 0.30838439 -1.0278325 -379.03572 0 1151600 -379.03572 -379.03572 0.0038870784 0.03227658 -0.057922269 0.037306925 -379.03572 0 1151700 -379.03572 -379.03572 -3.3908495e-06 2.0320395e-06 -1.6127421e-06 -1.0591846e-05 -379.03572 0 1151800 -379.03572 -379.03572 4.6720376e-09 7.1365926e-09 -5.7160071e-10 7.4511209e-09 -379.03572 0 1151884 -379.03572 -379.03572 2.1187245e-10 3.107638e-09 -9.2250705e-09 6.7530498e-09 -379.03572 0 Loop time of 5.86558 on 1 procs for 659 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 = -379.034644875 -379.035718211 -379.035718211 Force two-norm initial, final = 0.566287 1.29128e-11 Force max component initial, final = 0.510059 8.14505e-12 Final line search alpha, max atom move = 1 8.14505e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4135 | 4.4135 | 4.4135 | 0.0 | 75.24 Neigh | 0.30051 | 0.30051 | 0.30051 | 0.0 | 5.12 Comm | 0.29569 | 0.29569 | 0.29569 | 0.0 | 5.04 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.038043 | 0.038043 | 0.038043 | 0.0 | 0.65 Other | | 0.8176 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1151884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151884 -378.90669 -378.90669 266.00268 -482.87596 74.015765 1206.8682 -378.90669 0 1151900 -378.91027 -378.91027 -16.084399 100.12575 -167.85138 19.472429 -378.91027 0 1152000 -378.91114 -378.91114 -11.512296 -4.1739682 -30.799822 0.43690253 -378.91114 0 1152100 -378.91115 -378.91115 -1.2294271 -0.55125336 -6.0038153 2.8667873 -378.91115 0 1152200 -378.91115 -378.91115 -0.12312988 0.086691205 0.29042219 -0.74650304 -378.91115 0 1152300 -378.91115 -378.91115 1.0709771 0.20088143 1.2822671 1.7297828 -378.91115 0 1152381 -378.91115 -378.91115 -0.035110729 -0.065870482 -0.020685063 -0.018776643 -378.91115 0 Loop time of 4.71805 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.906688224 -378.911149771 -378.911149771 Force two-norm initial, final = 1.19939 6.81464e-05 Force max component initial, final = 1.06567 5.81914e-05 Final line search alpha, max atom move = 1 5.81914e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7357 | 3.7357 | 3.7357 | 0.0 | 79.18 Neigh | 0.53778 | 0.53778 | 0.53778 | 0.0 | 11.40 Comm | 0.18666 | 0.18666 | 0.18666 | 0.0 | 3.96 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.02 Other | | 0.2566 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1152381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152381 -378.7911 -378.7911 203.81905 -474.46241 77.142485 1008.7771 -378.7911 0 1152400 -378.79419 -378.79419 -170.52358 -362.57494 -99.728119 -49.267672 -378.79419 0 1152500 -378.79492 -378.79492 4.5399147 4.1206204 5.2591157 4.2400081 -378.79492 0 1152600 -378.79494 -378.79494 -3.8732923 -0.50794709 -9.5598727 -1.552057 -378.79494 0 1152700 -378.79494 -378.79494 0.91952622 0.034769499 1.7954824 0.92832678 -378.79494 0 1152800 -378.79494 -378.79494 0.09782579 0.21028607 -0.11130292 0.19449422 -378.79494 0 1152900 -378.79494 -378.79494 0.055755366 0.060646975 0.04213614 0.064482983 -378.79494 0 1152910 -378.79494 -378.79494 -0.0099107857 -0.037045647 -0.070434996 0.077748285 -378.79494 0 Loop time of 5.02513 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 = -378.791096985 -378.794938912 -378.794938912 Force two-norm initial, final = 1.03545 0.000108423 Force max component initial, final = 0.890962 6.86597e-05 Final line search alpha, max atom move = 1 6.86597e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0188 | 4.0188 | 4.0188 | 0.0 | 79.97 Neigh | 0.48151 | 0.48151 | 0.48151 | 0.0 | 9.58 Comm | 0.17246 | 0.17246 | 0.17246 | 0.0 | 3.43 Output | 0.016503 | 0.016503 | 0.016503 | 0.0 | 0.33 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.02 Other | | 0.3347 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 117 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 : 1152910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152910 -378.68866 -378.68866 180.56293 -417.44258 75.614096 883.51727 -378.68866 0 1153000 -378.69177 -378.69177 3.1064324 -73.46188 69.545081 13.236097 -378.69177 0 1153100 -378.69187 -378.69187 -4.9142878 -4.2793783 -5.6442678 -4.8192173 -378.69187 0 1153200 -378.69188 -378.69188 0.096251644 -0.44788089 0.30827386 0.42836197 -378.69188 0 1153300 -378.69188 -378.69188 -0.038440009 -0.13115932 0.0062638146 0.0095754835 -378.69188 0 1153396 -378.69188 -378.69188 0.00016353513 -0.00017594416 -0.0004268999 0.0010934495 -378.69188 0 Loop time of 4.65453 on 1 procs for 486 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 = -378.688662685 -378.691875951 -378.691875951 Force two-norm initial, final = 0.9086 1.37917e-06 Force max component initial, final = 0.780509 9.65863e-07 Final line search alpha, max atom move = 1 9.65863e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7007 | 3.7007 | 3.7007 | 0.0 | 79.51 Neigh | 0.52781 | 0.52781 | 0.52781 | 0.0 | 11.34 Comm | 0.16558 | 0.16558 | 0.16558 | 0.0 | 3.56 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.02 Other | | 0.2592 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 1153396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153396 -378.60507 -378.60507 120.79578 -342.40113 62.707043 642.08143 -378.60507 0 1153400 -378.60584 -378.60584 -428.66229 105.65711 -894.19029 -497.4537 -378.60584 0 1153500 -378.6071 -378.6071 9.3539967 -0.44793449 -3.3236397 31.833564 -378.6071 0 1153600 -378.60714 -378.60714 -2.603504 1.1556595 -2.7265992 -6.2395722 -378.60714 0 1153700 -378.60715 -378.60715 0.47054566 1.3919903 0.9681595 -0.94851278 -378.60715 0 1153800 -378.60715 -378.60715 1.1979376 3.9601735 -0.65450238 0.28814163 -378.60715 0 1153900 -378.60715 -378.60715 0.70441041 0.43540738 0.54637918 1.1314447 -378.60715 0 1154000 -378.60715 -378.60715 0.020905063 -0.055907401 0.048789629 0.069832963 -378.60715 0 1154058 -378.60715 -378.60715 -0.033887128 -0.016831282 -0.010980774 -0.073849328 -378.60715 0 Loop time of 6.19588 on 1 procs for 662 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 = -378.605067709 -378.607146396 -378.607146396 Force two-norm initial, final = 0.683847 9.02029e-05 Force max component initial, final = 0.567384 6.52534e-05 Final line search alpha, max atom move = 1 6.52534e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0012 | 5.0012 | 5.0012 | 0.0 | 80.72 Neigh | 0.48435 | 0.48435 | 0.48435 | 0.0 | 7.82 Comm | 0.24177 | 0.24177 | 0.24177 | 0.0 | 3.90 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.02 Other | | 0.4668 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 125 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154058 -378.5412 -378.5412 105.67937 -299.82271 52.06228 564.79854 -378.5412 0 1154100 -378.54222 -378.54222 16.517207 18.628733 17.288247 13.634642 -378.54222 0 1154200 -378.54228 -378.54228 -1.7613505 -0.81644021 -2.3958569 -2.0717543 -378.54228 0 1154300 -378.54229 -378.54229 -1.3603401 -0.5779749 -1.8925368 -1.6105085 -378.54229 0 1154400 -378.54229 -378.54229 0.17849721 0.2844282 0.14721509 0.10384834 -378.54229 0 1154500 -378.54229 -378.54229 9.030261e-06 0.0010539689 0.00024456319 -0.0012714413 -378.54229 0 1154568 -378.54229 -378.54229 -2.7459645e-06 -5.7510059e-05 4.6797594e-05 2.4745718e-06 -378.54229 0 Loop time of 4.59316 on 1 procs for 510 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 = -378.541201061 -378.542285577 -378.542285577 Force two-norm initial, final = 0.592908 6.58625e-08 Force max component initial, final = 0.499182 5.08402e-08 Final line search alpha, max atom move = 1 5.08402e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9673 | 3.9673 | 3.9673 | 0.0 | 86.38 Neigh | 0.23044 | 0.23044 | 0.23044 | 0.0 | 5.02 Comm | 0.16257 | 0.16257 | 0.16257 | 0.0 | 3.54 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.03 Other | | 0.2314 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154568 -378.49844 -378.49844 -6.9264605 -214.51256 -71.921568 265.65474 -378.49844 0 1154600 -378.49878 -378.49878 25.924993 38.60759 10.318428 28.848961 -378.49878 0 1154700 -378.4988 -378.4988 0.41923466 0.56295518 0.44550712 0.24924169 -378.4988 0 1154800 -378.4988 -378.4988 -0.08290074 -0.35093944 0.265758 -0.16352078 -378.4988 0 1154900 -378.4988 -378.4988 0.036558174 -0.79642584 0.25710429 0.64899608 -378.4988 0 1155000 -378.4988 -378.4988 0.08016513 0.078634202 0.066520513 0.095340674 -378.4988 0 1155070 -378.4988 -378.4988 0.00016484736 0.0043003344 -0.003223504 -0.00058228836 -378.4988 0 Loop time of 4.4342 on 1 procs for 502 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 = -378.498438226 -378.498798309 -378.498798309 Force two-norm initial, final = 0.324854 5.41916e-06 Force max component initial, final = 0.234817 3.80144e-06 Final line search alpha, max atom move = 1 3.80144e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5305 | 3.5305 | 3.5305 | 0.0 | 79.62 Neigh | 0.16248 | 0.16248 | 0.16248 | 0.0 | 3.66 Comm | 0.18472 | 0.18472 | 0.18472 | 0.0 | 4.17 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.033615 | 0.033615 | 0.033615 | 0.0 | 0.76 Other | | 0.5227 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 1155070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155070 -378.4789 -378.4789 64.836328 -19.910938 82.066638 132.35328 -378.4789 0 1155100 -378.47899 -378.47899 8.3726753 12.271612 9.9300095 2.9164048 -378.47899 0 1155200 -378.479 -378.479 -0.0044341488 0.047326454 0.019583509 -0.080212409 -378.479 0 1155300 -378.479 -378.479 0.088247982 0.087479832 -0.0375198 0.21478391 -378.479 0 1155400 -378.479 -378.479 0.0023879148 0.0053108663 -0.0014670345 0.0033199127 -378.479 0 1155500 -378.479 -378.479 7.3080484e-08 2.1170204e-07 -1.2518789e-06 1.2594184e-06 -378.479 0 1155600 -378.479 -378.479 1.8747321e-09 2.8611833e-09 1.0356909e-09 1.7273221e-09 -378.479 0 1155602 -378.479 -378.479 -6.2108937e-09 2.1108968e-09 -1.0348899e-08 -1.0394679e-08 -378.479 0 Loop time of 4.67812 on 1 procs for 532 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 = -378.478904308 -378.478999307 -378.478999307 Force two-norm initial, final = 0.14986 1.35916e-11 Force max component initial, final = 0.116991 9.1884e-12 Final line search alpha, max atom move = 1 9.1884e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9444 | 3.9444 | 3.9444 | 0.0 | 84.32 Neigh | 0.11014 | 0.11014 | 0.11014 | 0.0 | 2.35 Comm | 0.29509 | 0.29509 | 0.29509 | 0.0 | 6.31 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.03 Other | | 0.327 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1155602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155602 -378.48237 -378.48237 -27.174089 8.7164885 -33.203887 -57.034868 -378.48237 0 1155700 -378.4824 -378.4824 -0.093782332 -1.4519896 0.036372911 1.1342697 -378.4824 0 1155800 -378.4824 -378.4824 0.22935586 0.43595831 -0.70916434 0.96127359 -378.4824 0 1155900 -378.4824 -378.4824 -0.50975709 -0.38043172 -1.1008 -0.048039594 -378.4824 0 1156000 -378.4824 -378.4824 0.10640642 0.37261038 -0.21575408 0.16236297 -378.4824 0 1156082 -378.4824 -378.4824 0.012301624 -0.024486179 0.061189205 0.00020184641 -378.4824 0 Loop time of 4.0803 on 1 procs for 480 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 = -378.482371199 -378.48239742 -378.48239742 Force two-norm initial, final = 0.0645763 5.85025e-05 Force max component initial, final = 0.0504176 5.40895e-05 Final line search alpha, max atom move = 1 5.40895e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4012 | 3.4012 | 3.4012 | 0.0 | 83.36 Neigh | 0.060689 | 0.060689 | 0.060689 | 0.0 | 1.49 Comm | 0.19616 | 0.19616 | 0.19616 | 0.0 | 4.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.03 Other | | 0.421 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1156082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156082 -378.51025 -378.51025 -52.327194 91.604381 33.178562 -281.76452 -378.51025 0 1156100 -378.51046 -378.51046 -18.761522 2.1152461 -1.8099084 -56.589903 -378.51046 0 1156200 -378.5105 -378.5105 -0.43837539 -0.095761095 -0.31428101 -0.90508406 -378.5105 0 1156300 -378.5105 -378.5105 0.29573492 -1.7348961 2.5662637 0.055837118 -378.5105 0 1156400 -378.5105 -378.5105 0.036837676 0.013530835 0.042599756 0.054382437 -378.5105 0 1156500 -378.5105 -378.5105 0.0011727813 0.0013739401 0.00078006095 0.0013643429 -378.5105 0 1156600 -378.5105 -378.5105 1.2749811e-06 -1.4883043e-06 -1.6451033e-06 6.958351e-06 -378.5105 0 1156621 -378.5105 -378.5105 -4.6096666e-06 -4.5908301e-06 -4.0082952e-06 -5.2298745e-06 -378.5105 0 Loop time of 4.82211 on 1 procs for 539 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 = -378.510254187 -378.510498967 -378.510498967 Force two-norm initial, final = 0.275286 7.78131e-09 Force max component initial, final = 0.249068 4.62313e-09 Final line search alpha, max atom move = 1 4.62313e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2355 | 4.2355 | 4.2355 | 0.0 | 87.83 Neigh | 0.31744 | 0.31744 | 0.31744 | 0.0 | 6.58 Comm | 0.086771 | 0.086771 | 0.086771 | 0.0 | 1.80 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.02 Other | | 0.181 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1156621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156621 -378.56226 -378.56226 -76.740563 221.73683 45.933279 -497.8918 -378.56226 0 1156700 -378.563 -378.563 1.9284858 10.55406 0.16691375 -4.9355167 -378.563 0 1156800 -378.56302 -378.56302 0.1025881 -0.12638833 0.53293741 -0.098784767 -378.56302 0 1156900 -378.56302 -378.56302 0.29563107 0.61694134 0.22757342 0.042378457 -378.56302 0 1157000 -378.56302 -378.56302 0.030490062 -0.083632091 0.1233656 0.051736672 -378.56302 0 1157100 -378.56302 -378.56302 0.009147217 0.0032967276 0.017628904 0.006516019 -378.56302 0 1157200 -378.56302 -378.56302 0.00026051122 0.00023430076 0.0004313829 0.00011585001 -378.56302 0 1157300 -378.56302 -378.56302 1.0082856e-05 1.5669263e-05 2.1490197e-05 -6.9108923e-06 -378.56302 0 1157387 -378.56302 -378.56302 -4.1563369e-08 3.6321593e-07 -5.3302027e-07 4.5114229e-08 -378.56302 0 Loop time of 6.85741 on 1 procs for 766 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 = -378.562263683 -378.563019371 -378.563019371 Force two-norm initial, final = 0.502742 5.83724e-10 Force max component initial, final = 0.440091 4.71104e-10 Final line search alpha, max atom move = 1 4.71104e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0097 | 6.0097 | 6.0097 | 0.0 | 87.64 Neigh | 0.23542 | 0.23542 | 0.23542 | 0.0 | 3.43 Comm | 0.20995 | 0.20995 | 0.20995 | 0.0 | 3.06 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.02 Other | | 0.4005 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157387 -378.63568 -378.63568 -140.85932 338.30514 -53.894266 -706.98882 -378.63568 0 1157400 -378.6368 -378.6368 159.29491 -16.038224 -4.5456591 498.46862 -378.6368 0 1157500 -378.63719 -378.63719 11.090272 14.549011 9.003442 9.718362 -378.63719 0 1157600 -378.63721 -378.63721 -0.98094915 -0.61266931 -0.12551698 -2.2046612 -378.63721 0 1157700 -378.63721 -378.63721 -0.30883845 -1.2494526 -0.049646266 0.37258346 -378.63721 0 1157800 -378.63721 -378.63721 0.016368909 0.02853556 -0.14728965 0.16786081 -378.63721 0 1157900 -378.63721 -378.63721 -0.0083005025 0.0057332864 -0.0068949581 -0.023739836 -378.63721 0 1158000 -378.63721 -378.63721 0.0038518759 0.0055615604 0.0012136233 0.004780444 -378.63721 0 1158100 -378.63721 -378.63721 2.5246039e-06 2.155773e-06 2.4886638e-06 2.9293748e-06 -378.63721 0 1158200 -378.63721 -378.63721 -7.8103393e-08 -1.8408858e-08 -9.171459e-08 -1.2418673e-07 -378.63721 0 1158253 -378.63721 -378.63721 -2.5468258e-08 -1.4806117e-08 -3.4037888e-08 -2.7560769e-08 -378.63721 0 Loop time of 7.6885 on 1 procs for 866 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 = -378.635679597 -378.637209547 -378.637209547 Force two-norm initial, final = 0.721083 4.20637e-11 Force max component initial, final = 0.624862 3.00815e-11 Final line search alpha, max atom move = 1 3.00815e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7375 | 6.7375 | 6.7375 | 0.0 | 87.63 Neigh | 0.39588 | 0.39588 | 0.39588 | 0.0 | 5.15 Comm | 0.20556 | 0.20556 | 0.20556 | 0.0 | 2.67 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.02 Other | | 0.3473 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 82 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 : 1158253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158253 -378.72902 -378.72902 -272.95557 212.56311 -74.546845 -956.88298 -378.72902 0 1158300 -378.73155 -378.73155 -61.985793 -19.805839 -118.57567 -47.575871 -378.73155 0 1158400 -378.73169 -378.73169 3.1831457 3.3840292 5.3182091 0.84719873 -378.73169 0 1158500 -378.7317 -378.7317 -0.541173 -0.62985344 -0.066690915 -0.92697464 -378.7317 0 1158600 -378.7317 -378.7317 -0.057144527 0.46719179 -0.096870436 -0.54175493 -378.7317 0 1158690 -378.7317 -378.7317 0.00978558 0.0091298719 0.010247807 0.0099790609 -378.7317 0 Loop time of 4.20428 on 1 procs for 437 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 = -378.729018079 -378.731697446 -378.731697446 Force two-norm initial, final = 0.904535 1.88897e-05 Force max component initial, final = 0.845606 9.05431e-06 Final line search alpha, max atom move = 1 9.05431e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2636 | 3.2636 | 3.2636 | 0.0 | 77.63 Neigh | 0.39535 | 0.39535 | 0.39535 | 0.0 | 9.40 Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 3.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.02 Other | | 0.3832 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 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 : 1158690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158690 -378.83954 -378.83954 -255.94988 391.00392 -77.3481 -1081.5055 -378.83954 0 1158700 -378.84183 -378.84183 -94.800993 -40.279393 -118.2319 -125.89169 -378.84183 0 1158800 -378.84303 -378.84303 -5.1705765 -4.3357209 -9.9795935 -1.196415 -378.84303 0 1158900 -378.84305 -378.84305 2.7897152 1.2643928 3.2746334 3.8301194 -378.84305 0 1159000 -378.84305 -378.84305 1.7354238 2.1081638 2.2063279 0.8917797 -378.84305 0 1159100 -378.84305 -378.84305 -0.12917688 -0.066796017 -0.046707805 -0.27402681 -378.84305 0 1159200 -378.84305 -378.84305 0.067365077 0.04342145 0.080877482 0.077796298 -378.84305 0 1159300 -378.84305 -378.84305 -0.0044534214 -0.007761425 -0.00072948764 -0.0048693514 -378.84305 0 1159400 -378.84305 -378.84305 2.9589742e-06 0.00011295541 -5.1810414e-05 -5.2268069e-05 -378.84305 0 1159430 -378.84305 -378.84305 -1.2054247e-08 -1.2257579e-07 2.2404145e-07 -1.376284e-07 -378.84305 0 Loop time of 6.88827 on 1 procs for 740 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 = -378.839544125 -378.843049932 -378.843049932 Force two-norm initial, final = 1.05807 8.5621e-09 Force max component initial, final = 0.955497 1.86355e-09 Final line search alpha, max atom move = 1 1.86355e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2806 | 5.2806 | 5.2806 | 0.0 | 76.66 Neigh | 0.52405 | 0.52405 | 0.52405 | 0.0 | 7.61 Comm | 0.34927 | 0.34927 | 0.34927 | 0.0 | 5.07 Output | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.24 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.02 Other | | 0.716 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 116 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 : 1159430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159430 -378.96176 -378.96176 -298.8292 422.02709 -138.21878 -1180.2959 -378.96176 0 1159500 -378.96589 -378.96589 8.5948003 -7.9555153 22.299898 11.440019 -378.96589 0 1159600 -378.96607 -378.96607 0.43226469 0.85926346 -3.2437977 3.6813283 -378.96607 0 1159700 -378.96608 -378.96608 -0.10495491 -0.99078378 0.063434075 0.61248497 -378.96608 0 1159800 -378.96608 -378.96608 -0.19790605 -0.37603657 -0.11888711 -0.098794472 -378.96608 0 1159900 -378.96608 -378.96608 0.0046949442 0.002051054 0.011010076 0.0010237023 -378.96608 0 1160000 -378.96608 -378.96608 -1.0282664e-06 -1.9356378e-06 -4.8107815e-06 3.6616202e-06 -378.96608 0 1160100 -378.96608 -378.96608 -6.1744675e-07 1.6136874e-07 1.3011414e-06 -3.3148504e-06 -378.96608 0 1160200 -378.96608 -378.96608 9.1744688e-08 1.6032032e-07 8.4990373e-08 2.9923371e-08 -378.96608 0 1160271 -378.96608 -378.96608 7.1184455e-09 1.4145742e-08 5.4051843e-09 1.8044103e-09 -378.96608 0 Loop time of 7.75363 on 1 procs for 841 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.961759989 -378.966076173 -378.966076173 Force two-norm initial, final = 1.15821 1.37368e-11 Force max component initial, final = 1.04253 1.24883e-11 Final line search alpha, max atom move = 1 1.24883e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4128 | 6.4128 | 6.4128 | 0.0 | 82.71 Neigh | 0.49927 | 0.49927 | 0.49927 | 0.0 | 6.44 Comm | 0.24056 | 0.24056 | 0.24056 | 0.0 | 3.10 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.02 Other | | 0.5988 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 116 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 : 1160271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160271 -379.09077 -379.09077 -309.13141 422.5481 -133.63078 -1216.3116 -379.09077 0 1160300 -379.09481 -379.09481 -58.404725 -194.2573 -166.94467 185.98779 -379.09481 0 1160400 -379.09538 -379.09538 -1.8272813 -12.627744 -10.284077 17.429977 -379.09538 0 1160500 -379.09546 -379.09546 -12.734501 11.847384 -29.580212 -20.470674 -379.09546 0 1160600 -379.09546 -379.09546 -0.42019474 -0.11473257 -0.24846135 -0.89739029 -379.09546 0 1160700 -379.09546 -379.09546 0.0011804899 -0.0033986802 -0.0017951698 0.0087353196 -379.09546 0 1160800 -379.09546 -379.09546 2.256159e-06 -8.3962338e-06 5.6886766e-06 9.4760342e-06 -379.09546 0 1160900 -379.09546 -379.09546 -5.8442227e-07 8.1046161e-08 -4.5076991e-07 -1.3835431e-06 -379.09546 0 1161000 -379.09546 -379.09546 -1.1706914e-08 -2.3083874e-08 -8.3613523e-09 -3.6755155e-09 -379.09546 0 1161005 -379.09546 -379.09546 2.3351416e-08 1.1431914e-08 4.441271e-08 1.4209624e-08 -379.09546 0 Loop time of 7.49128 on 1 procs for 734 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 = -379.090766333 -379.095459642 -379.095459642 Force two-norm initial, final = 1.18981 4.56213e-11 Force max component initial, final = 1.07404 3.92117e-11 Final line search alpha, max atom move = 1 3.92117e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4186 | 5.4186 | 5.4186 | 0.0 | 72.33 Neigh | 1.1222 | 1.1222 | 1.1222 | 0.0 | 14.98 Comm | 0.27115 | 0.27115 | 0.27115 | 0.0 | 3.62 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Modify | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 0.02 Other | | 0.6772 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 236 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161005 -379.21757 -379.21757 -277.68367 470.45177 -59.390954 -1244.1118 -379.21757 0 1161100 -379.22223 -379.22223 17.031244 -7.5692413 -7.7498239 66.412796 -379.22223 0 1161200 -379.22241 -379.22241 2.1651972 1.9421394 1.808413 2.7450391 -379.22241 0 1161300 -379.22241 -379.22241 -0.01206099 0.055292893 1.0771606 -1.1686365 -379.22241 0 1161400 -379.22241 -379.22241 -0.12170901 -0.74200625 0.069705189 0.30717402 -379.22241 0 1161500 -379.22241 -379.22241 0.048953903 0.10806748 -0.090915918 0.12971014 -379.22241 0 1161600 -379.22241 -379.22241 -0.054400652 0.043476255 -0.13321685 -0.073461362 -379.22241 0 1161700 -379.22241 -379.22241 0.021643822 0.070999951 0.0088571462 -0.014925632 -379.22241 0 1161800 -379.22241 -379.22241 -0.00019179226 -8.2322569e-05 0.0011505191 -0.0016435733 -379.22241 0 1161900 -379.22241 -379.22241 -1.3565317e-06 1.4388247e-05 -3.0127098e-06 -1.5445132e-05 -379.22241 0 1162000 -379.22241 -379.22241 8.3831758e-09 1.2109654e-07 -9.7037653e-08 1.0906401e-09 -379.22241 0 1162061 -379.22241 -379.22241 -1.7909077e-09 -2.9424056e-09 2.7912726e-10 -2.7094447e-09 -379.22241 0 Loop time of 9.98522 on 1 procs for 1056 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 = -379.217573687 -379.222414059 -379.222414059 Force two-norm initial, final = 1.21908 5.33383e-12 Force max component initial, final = 1.09829 2.59609e-12 Final line search alpha, max atom move = 1 2.59609e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8408 | 7.8408 | 7.8408 | 0.0 | 78.52 Neigh | 0.8974 | 0.8974 | 0.8974 | 0.0 | 8.99 Comm | 0.32668 | 0.32668 | 0.32668 | 0.0 | 3.27 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.018554 | 0.018554 | 0.018554 | 0.0 | 0.19 Other | | 0.9014 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 192 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162061 -379.33366 -379.33366 -278.18825 405.91381 -39.476916 -1201.0017 -379.33366 0 1162100 -379.33727 -379.33727 57.633697 62.317003 115.85814 -5.2740536 -379.33727 0 1162200 -379.33776 -379.33776 10.163862 11.653708 12.450095 6.3877826 -379.33776 0 1162300 -379.3378 -379.3378 0.33498302 0.17075702 -0.91811573 1.7523078 -379.3378 0 1162400 -379.33781 -379.33781 0.6970672 0.8162743 0.64567325 0.62925405 -379.33781 0 1162500 -379.33781 -379.33781 -0.60433274 -0.15371996 -0.464337 -1.1949413 -379.33781 0 1162600 -379.33781 -379.33781 -0.15791696 -0.33598456 -0.13765874 -0.00010756535 -379.33781 0 1162700 -379.33781 -379.33781 0.0032519384 0.039099476 -0.012506095 -0.016837566 -379.33781 0 1162800 -379.33781 -379.33781 -0.0048830708 -0.03038533 -0.0063078868 0.022044004 -379.33781 0 1162900 -379.33781 -379.33781 0.0011651142 0.00052764572 0.0012641962 0.0017035005 -379.33781 0 1162956 -379.33781 -379.33781 -4.5706635e-05 -7.8018325e-05 4.0973951e-05 -0.00010007553 -379.33781 0 Loop time of 8.6235 on 1 procs for 895 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 = -379.333659052 -379.33780853 -379.33780853 Force two-norm initial, final = 1.158 1.25693e-07 Force max component initial, final = 1.05995 8.83386e-08 Final line search alpha, max atom move = 1 8.83386e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7201 | 6.7201 | 6.7201 | 0.0 | 77.93 Neigh | 0.84903 | 0.84903 | 0.84903 | 0.0 | 9.85 Comm | 0.28169 | 0.28169 | 0.28169 | 0.0 | 3.27 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.02 Other | | 0.7704 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162956 -379.42899 -379.42899 -119.58599 325.69054 81.206429 -765.65493 -379.42899 0 1163000 -379.43107 -379.43107 -70.122295 -113.712 -142.52179 45.866896 -379.43107 0 1163100 -379.43125 -379.43125 0.1022079 -22.472387 27.837141 -5.0581297 -379.43125 0 1163200 -379.43129 -379.43129 2.3509642 -0.08854888 2.9775889 4.1638527 -379.43129 0 1163300 -379.43129 -379.43129 0.38688545 -0.4189694 0.92706037 0.65256539 -379.43129 0 1163400 -379.43129 -379.43129 -0.023537535 0.00080627939 -0.029316463 -0.042102422 -379.43129 0 1163500 -379.43129 -379.43129 -0.0043782834 -0.0059382737 -0.0024066669 -0.0047899096 -379.43129 0 1163600 -379.43129 -379.43129 -0.00044921283 -0.00054604416 -0.00044557589 -0.00035601843 -379.43129 0 1163700 -379.43129 -379.43129 3.4364208e-08 -1.2178631e-08 5.7639244e-08 5.7632012e-08 -379.43129 0 1163800 -379.43129 -379.43129 3.3798675e-08 9.4001846e-08 4.6229704e-08 -3.8835524e-08 -379.43129 0 1163832 -379.43129 -379.43129 1.0501075e-08 1.6495217e-08 -1.9925248e-08 3.4933257e-08 -379.43129 0 Loop time of 8.34706 on 1 procs for 876 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 = -379.428994562 -379.431289882 -379.431289882 Force two-norm initial, final = 0.774373 4.08709e-11 Force max component initial, final = 0.675569 3.08279e-11 Final line search alpha, max atom move = 1 3.08279e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2676 | 6.2676 | 6.2676 | 0.0 | 75.09 Neigh | 0.87913 | 0.87913 | 0.87913 | 0.0 | 10.53 Comm | 0.36214 | 0.36214 | 0.36214 | 0.0 | 4.34 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.034476 | 0.034476 | 0.034476 | 0.0 | 0.41 Other | | 0.8034 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 175 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 : 1163832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163832 -379.4935 -379.4935 -64.305968 188.80397 123.21643 -504.93831 -379.4935 0 1163900 -379.49451 -379.49451 -52.925402 -45.258093 -30.736898 -82.781217 -379.49451 0 1164000 -379.49456 -379.49456 3.8570312 0.77218041 2.9865925 7.8123207 -379.49456 0 1164100 -379.49456 -379.49456 3.251581 1.0141031 2.3650074 6.3756327 -379.49456 0 1164200 -379.49456 -379.49456 -0.57385504 -0.71073918 -0.74339287 -0.26743307 -379.49456 0 1164300 -379.49456 -379.49456 0.059756469 0.057075774 0.1245863 -0.0023926656 -379.49456 0 1164400 -379.49456 -379.49456 0.0011870515 0.0012058205 0.00199208 0.00036325402 -379.49456 0 1164419 -379.49456 -379.49456 0.0034209729 0.0033932503 -3.6134645e-05 0.0069058029 -379.49456 0 Loop time of 5.56253 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 = -379.49349738 -379.494563842 -379.494563842 Force two-norm initial, final = 0.514519 6.8155e-06 Force max component initial, final = 0.445464 6.09322e-06 Final line search alpha, max atom move = 1 6.09322e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3602 | 4.3602 | 4.3602 | 0.0 | 78.39 Neigh | 0.56948 | 0.56948 | 0.56948 | 0.0 | 10.24 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 2.64 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.02 Other | | 0.4844 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164419 -379.52327 -379.52327 43.625915 144.08305 171.91463 -185.11994 -379.52327 0 1164500 -379.52346 -379.52346 -0.40970419 -0.56119803 -0.51607492 -0.15183963 -379.52346 0 1164600 -379.52346 -379.52346 -0.051247949 0.026588891 0.011532631 -0.19186537 -379.52346 0 1164700 -379.52346 -379.52346 -0.031845367 -0.043053423 -0.027732471 -0.024750207 -379.52346 0 1164800 -379.52346 -379.52346 0.051321546 0.02857394 0.073089154 0.052301545 -379.52346 0 1164827 -379.52346 -379.52346 0.0018850575 -0.017277633 -0.019633024 0.042565829 -379.52346 0 Loop time of 3.75476 on 1 procs for 408 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 = -379.523273331 -379.523460274 -379.523460274 Force two-norm initial, final = 0.266445 4.45026e-05 Force max component initial, final = 0.163306 3.75542e-05 Final line search alpha, max atom move = 1 3.75542e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1022 | 3.1022 | 3.1022 | 0.0 | 82.62 Neigh | 0.22642 | 0.22642 | 0.22642 | 0.0 | 6.03 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 3.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.02 Other | | 0.309 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164827 -379.51693 -379.51693 -36.84165 -244.34009 81.607778 52.207366 -379.51693 0 1164900 -379.51698 -379.51698 0.76851038 5.1399109 1.9901902 -4.82457 -379.51698 0 1165000 -379.51698 -379.51698 1.1210324 1.2960497 0.95692149 1.110126 -379.51698 0 1165100 -379.51698 -379.51698 -0.038877435 -0.024249275 -0.053664062 -0.038718969 -379.51698 0 1165161 -379.51698 -379.51698 -0.050659974 -0.026062484 -0.067466835 -0.058450603 -379.51698 0 Loop time of 2.87327 on 1 procs for 334 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 = -379.516928335 -379.516980929 -379.516980929 Force two-norm initial, final = 0.233825 8.22793e-05 Force max component initial, final = 0.215554 5.95129e-05 Final line search alpha, max atom move = 1 5.95129e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5239 | 2.5239 | 2.5239 | 0.0 | 87.84 Neigh | 0.050173 | 0.050173 | 0.050173 | 0.0 | 1.75 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 3.50 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.02 Other | | 0.1978 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1165161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165161 -379.47593 -379.47593 72.802791 -334.88191 177.47261 375.81767 -379.47593 0 1165200 -379.47651 -379.47651 -13.19408 -10.972983 -9.2748796 -19.334378 -379.47651 0 1165300 -379.47663 -379.47663 2.1410019 1.7991308 1.6138959 3.0099789 -379.47663 0 1165400 -379.47664 -379.47664 -3.8160417 -2.105003 -1.1068584 -8.2362637 -379.47664 0 1165500 -379.47664 -379.47664 -1.0615608 -1.4671381 -1.0394689 -0.6780753 -379.47664 0 1165600 -379.47664 -379.47664 0.074957368 0.06309065 0.082041639 0.079739815 -379.47664 0 1165700 -379.47664 -379.47664 0.00054485379 0.00017814231 0.00082695409 0.00062946496 -379.47664 0 1165788 -379.47664 -379.47664 1.2758892e-05 -0.00010835104 -1.7059893e-05 0.00016368761 -379.47664 0 Loop time of 5.78218 on 1 procs for 627 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 = -379.475933323 -379.476636058 -379.476636058 Force two-norm initial, final = 0.483848 1.74483e-07 Force max component initial, final = 0.331534 1.44387e-07 Final line search alpha, max atom move = 1 1.44387e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9824 | 4.9824 | 4.9824 | 0.0 | 86.17 Neigh | 0.31279 | 0.31279 | 0.31279 | 0.0 | 5.41 Comm | 0.24111 | 0.24111 | 0.24111 | 0.0 | 4.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.02 Other | | 0.2443 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 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 : 1165788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165788 -379.40625 -379.40625 174.96857 -371.25233 208.99852 687.15952 -379.40625 0 1165800 -379.40747 -379.40747 -164.65074 -144.20599 -186.68582 -163.06042 -379.40747 0 1165900 -379.40779 -379.40779 8.4031801 5.9864301 7.0123109 12.210799 -379.40779 0 1166000 -379.40781 -379.40781 0.33402115 0.046613902 0.57329955 0.38215 -379.40781 0 1166100 -379.40781 -379.40781 -0.15188721 -0.22253741 -0.26617877 0.033054531 -379.40781 0 1166200 -379.40781 -379.40781 -0.093022855 0.064087716 -0.25801081 -0.085145468 -379.40781 0 1166300 -379.40781 -379.40781 -0.077600416 -0.053982298 -0.21608729 0.037268338 -379.40781 0 1166400 -379.40781 -379.40781 -0.0011720187 -0.020146666 0.0043875944 0.012243015 -379.40781 0 1166410 -379.40781 -379.40781 -0.0015205376 -0.0056861221 0.0002284012 0.00089610805 -379.40781 0 Loop time of 5.82327 on 1 procs for 622 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 = -379.406251761 -379.407806654 -379.407806654 Force two-norm initial, final = 0.737942 1.41577e-05 Force max component initial, final = 0.606257 5.01853e-06 Final line search alpha, max atom move = 1 5.01853e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5114 | 4.5114 | 4.5114 | 0.0 | 77.47 Neigh | 0.54977 | 0.54977 | 0.54977 | 0.0 | 9.44 Comm | 0.19229 | 0.19229 | 0.19229 | 0.0 | 3.30 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.034539 | 0.034539 | 0.034539 | 0.0 | 0.59 Other | | 0.5349 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 105 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 : 1166410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166410 -379.31708 -379.31708 284.39611 -434.55782 228.05328 1059.6929 -379.31708 0 1166500 -379.3199 -379.3199 -65.146673 -142.93971 -84.200123 31.69982 -379.3199 0 1166600 -379.31998 -379.31998 -1.0013955 0.22330661 -1.5519298 -1.6755635 -379.31998 0 1166700 -379.31999 -379.31999 -0.71070997 -0.21484834 -1.6162601 -0.30102143 -379.31999 0 1166800 -379.31999 -379.31999 0.23441138 0.11420095 0.18114003 0.40789318 -379.31999 0 1166900 -379.31999 -379.31999 0.025679356 0.0312403 0.012375151 0.033422618 -379.31999 0 1166907 -379.31999 -379.31999 -0.0054054769 0.0012353023 0.0043737072 -0.02182544 -379.31999 0 Loop time of 5.00768 on 1 procs for 497 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 = -379.31707735 -379.319989843 -379.319989843 Force two-norm initial, final = 1.05976 2.43486e-05 Force max component initial, final = 0.93506 1.92559e-05 Final line search alpha, max atom move = 1 1.92559e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7467 | 3.7467 | 3.7467 | 0.0 | 74.82 Neigh | 0.71378 | 0.71378 | 0.71378 | 0.0 | 14.25 Comm | 0.15371 | 0.15371 | 0.15371 | 0.0 | 3.07 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.03 Other | | 0.392 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 138 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 : 1166907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166907 -379.21976 -379.21976 88.572903 -569.16901 124.94429 709.94342 -379.21976 0 1167000 -379.22221 -379.22221 14.615899 20.701297 15.979187 7.1672123 -379.22221 0 1167100 -379.22226 -379.22226 -1.4880524 -2.1144616 3.6284876 -5.9781832 -379.22226 0 1167200 -379.22226 -379.22226 0.94870609 0.89692037 1.6262369 0.32296105 -379.22226 0 1167300 -379.22226 -379.22226 -0.33053625 -0.094513409 -0.38508994 -0.5120054 -379.22226 0 1167400 -379.22226 -379.22226 -0.12046271 -0.46836286 -0.14659991 0.25357465 -379.22226 0 1167500 -379.22226 -379.22226 -0.15141273 -0.26037521 -0.29153334 0.097670356 -379.22226 0 1167600 -379.22226 -379.22226 -0.13115506 -0.21190983 -0.20925705 0.027701696 -379.22226 0 1167700 -379.22226 -379.22226 -0.012422195 -0.0089070629 -0.0097625047 -0.018597017 -379.22226 0 1167800 -379.22226 -379.22226 0.00027731538 0.00034956726 0.00026871564 0.00021366325 -379.22226 0 1167900 -379.22226 -379.22226 3.5259142e-06 2.4409918e-05 -3.3874588e-05 2.0042412e-05 -379.22226 0 1167982 -379.22226 -379.22226 -3.2490047e-06 -7.0209659e-06 -1.9344303e-07 -2.5326052e-06 -379.22226 0 Loop time of 9.70665 on 1 procs for 1075 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 = -379.219764624 -379.222257851 -379.222257851 Force two-norm initial, final = 0.849954 6.60855e-09 Force max component initial, final = 0.626587 6.1992e-09 Final line search alpha, max atom move = 1 6.1992e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9629 | 7.9629 | 7.9629 | 0.0 | 82.04 Neigh | 0.49215 | 0.49215 | 0.49215 | 0.0 | 5.07 Comm | 0.30488 | 0.30488 | 0.30488 | 0.0 | 3.14 Output | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.18 Modify | 0.018721 | 0.018721 | 0.018721 | 0.0 | 0.19 Other | | 0.9105 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1167982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167982 -379.12049 -379.12049 140.00948 -542.99123 212.84231 750.17735 -379.12049 0 1168000 -379.12262 -379.12262 127.42421 186.91408 111.38696 83.971577 -379.12262 0 1168100 -379.12301 -379.12301 -8.9972573 -21.423151 -12.338057 6.7694363 -379.12301 0 1168200 -379.12303 -379.12303 0.54152925 0.5369942 3.2727682 -2.1851746 -379.12303 0 1168300 -379.12303 -379.12303 -0.76348308 -1.089534 -0.35808865 -0.84282664 -379.12303 0 1168400 -379.12303 -379.12303 -0.0072194311 -0.034233836 0.078649939 -0.066074397 -379.12303 0 1168464 -379.12303 -379.12303 -0.0077264096 -0.0073406089 -0.00056940845 -0.015269212 -379.12303 0 Loop time of 4.57428 on 1 procs for 482 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 = -379.120494267 -379.123034844 -379.123034844 Force two-norm initial, final = 0.879693 1.50145e-05 Force max component initial, final = 0.662189 1.34767e-05 Final line search alpha, max atom move = 1 1.34767e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.843 | 3.843 | 3.843 | 0.0 | 84.01 Neigh | 0.38096 | 0.38096 | 0.38096 | 0.0 | 8.33 Comm | 0.098268 | 0.098268 | 0.098268 | 0.0 | 2.15 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.02 Other | | 0.2508 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 94 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 : 1168464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168464 -379.02563 -379.02563 182.21692 -539.51327 190.45889 895.70514 -379.02563 0 1168500 -379.02797 -379.02797 -63.883831 -44.237285 -58.005829 -89.408377 -379.02797 0 1168600 -379.02832 -379.02832 3.2197496 5.3487621 0.14797131 4.1625153 -379.02832 0 1168700 -379.02834 -379.02834 -6.4404815 -7.3049012 -3.9201986 -8.0963448 -379.02834 0 1168800 -379.02834 -379.02834 -0.57080204 0.31701285 -2.0586155 0.029196485 -379.02834 0 1168900 -379.02834 -379.02834 0.45980922 0.23499416 0.29139483 0.85303869 -379.02834 0 1169000 -379.02834 -379.02834 0.071928072 0.17333261 0.16802486 -0.12557325 -379.02834 0 1169100 -379.02834 -379.02834 0.14908787 0.26269787 0.21914939 -0.034583658 -379.02834 0 1169200 -379.02834 -379.02834 -0.026306689 -0.1419224 0.070493487 -0.0074911582 -379.02834 0 1169300 -379.02834 -379.02834 0.014264238 -0.089466379 0.092173066 0.040086028 -379.02834 0 1169399 -379.02834 -379.02834 0.00078553488 0.0021322358 -0.0029398639 0.0031642327 -379.02834 0 Loop time of 8.62728 on 1 procs for 935 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 = -379.025632426 -379.028342191 -379.028342191 Force two-norm initial, final = 0.972396 5.91899e-06 Force max component initial, final = 0.790747 2.79306e-06 Final line search alpha, max atom move = 1 2.79306e-06 Iterations, force evaluations = 935 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.616 | 6.616 | 6.616 | 0.0 | 76.69 Neigh | 0.65854 | 0.65854 | 0.65854 | 0.0 | 7.63 Comm | 0.29208 | 0.29208 | 0.29208 | 0.0 | 3.39 Output | 0.016687 | 0.016687 | 0.016687 | 0.0 | 0.19 Modify | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 0.02 Other | | 1.042 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 136 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 : 1169399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169399 -378.94264 -378.94264 138.8512 -419.11012 167.07742 668.5863 -378.94264 0 1169400 -378.94278 -378.94278 -126.514 -139.24419 -43.078557 -197.21926 -378.94278 0 1169500 -378.94475 -378.94475 45.760993 86.086844 61.884367 -10.688232 -378.94475 0 1169600 -378.94482 -378.94482 0.30788914 0.28273657 0.34905568 0.29187518 -378.94482 0 1169700 -378.94482 -378.94482 -1.1145086 0.29196034 -0.9355756 -2.6999106 -378.94482 0 1169800 -378.94482 -378.94482 0.045384254 0.047833466 0.10634742 -0.01802812 -378.94482 0 1169900 -378.94482 -378.94482 -0.046616617 -0.091251942 -0.048663679 6.5769001e-05 -378.94482 0 1169974 -378.94482 -378.94482 0.0091379751 0.010859558 0.017489253 -0.00093488583 -378.94482 0 Loop time of 5.44574 on 1 procs for 575 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 = -378.9426365 -378.944818946 -378.944818946 Force two-norm initial, final = 0.745225 1.8921e-05 Force max component initial, final = 0.59037 1.54451e-05 Final line search alpha, max atom move = 1 1.54451e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3539 | 4.3539 | 4.3539 | 0.0 | 79.95 Neigh | 0.58127 | 0.58127 | 0.58127 | 0.0 | 10.67 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 2.54 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.02 Other | | 0.371 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1169974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169974 -378.87618 -378.87618 83.666626 -328.32533 127.8383 451.48691 -378.87618 0 1170000 -378.87712 -378.87712 54.656082 117.6817 51.346043 -5.0594942 -378.87712 0 1170100 -378.87723 -378.87723 -15.236026 -13.733906 -17.81279 -14.161381 -378.87723 0 1170200 -378.87723 -378.87723 -1.3468622 -1.5240323 -2.127931 -0.38862315 -378.87723 0 1170300 -378.87723 -378.87723 -0.12042671 0.090808734 0.67846115 -1.13055 -378.87723 0 1170381 -378.87723 -378.87723 -0.0011542259 0.0042969737 -0.0017489801 -0.0060106713 -378.87723 0 Loop time of 3.85436 on 1 procs for 407 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 = -378.876180943 -378.877232863 -378.877232863 Force two-norm initial, final = 0.535468 1.34191e-05 Force max component initial, final = 0.398756 5.30838e-06 Final line search alpha, max atom move = 1 5.30838e-06 Iterations, force evaluations = 407 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.049 | 3.049 | 3.049 | 0.0 | 79.11 Neigh | 0.29436 | 0.29436 | 0.29436 | 0.0 | 7.64 Comm | 0.15528 | 0.15528 | 0.15528 | 0.0 | 4.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.3546 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 73 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 : 1170381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170381 -378.82712 -378.82712 97.240328 -264.92951 95.046391 461.60411 -378.82712 0 1170400 -378.82764 -378.82764 -32.418958 -94.392111 24.990679 -27.855441 -378.82764 0 1170500 -378.82778 -378.82778 3.3065365 6.0645362 0.64688733 3.2081858 -378.82778 0 1170600 -378.82778 -378.82778 -0.66590529 -0.79687598 -1.0421469 -0.15869304 -378.82778 0 1170700 -378.82778 -378.82778 -0.14395653 -0.085055912 -1.6718766 1.3250629 -378.82778 0 1170800 -378.82778 -378.82778 0.096932565 0.062587136 0.15390388 0.07430668 -378.82778 0 1170900 -378.82778 -378.82778 -0.0083814837 -0.0051504624 -0.0090875989 -0.01090639 -378.82778 0 1170977 -378.82778 -378.82778 -0.02468081 -0.027735511 -0.019158572 -0.027148347 -378.82778 0 Loop time of 5.32907 on 1 procs for 596 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 = -378.827117035 -378.827782096 -378.827782096 Force two-norm initial, final = 0.494875 3.86549e-05 Force max component initial, final = 0.407725 2.45031e-05 Final line search alpha, max atom move = 1 2.45031e-05 Iterations, force evaluations = 596 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3135 | 4.3135 | 4.3135 | 0.0 | 80.94 Neigh | 0.36631 | 0.36631 | 0.36631 | 0.0 | 6.87 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 1.96 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.41 Other | | 0.5232 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1170977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170977 -378.79849 -378.79849 10.89448 -210.38448 -6.7076792 249.7756 -378.79849 0 1171000 -378.79866 -378.79866 56.106072 58.041938 24.475476 85.800803 -378.79866 0 1171100 -378.79869 -378.79869 -0.83940873 -2.9569748 1.9683074 -1.5295588 -378.79869 0 1171200 -378.79869 -378.79869 -0.14061773 -2.152183 1.068181 0.66214883 -378.79869 0 1171300 -378.79869 -378.79869 0.47037229 0.42106479 0.7118111 0.27824099 -378.79869 0 1171400 -378.79869 -378.79869 0.00410144 -0.0050695005 -0.00018221408 0.017556035 -378.79869 0 1171498 -378.79869 -378.79869 9.2388185e-05 -0.00017824038 0.00023360338 0.00022180155 -378.79869 0 Loop time of 4.6959 on 1 procs for 521 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 = -378.798489269 -378.798691062 -378.798691062 Force two-norm initial, final = 0.297013 8.00676e-07 Force max component initial, final = 0.220641 2.06356e-07 Final line search alpha, max atom move = 1 2.06356e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.834 | 3.834 | 3.834 | 0.0 | 81.65 Neigh | 0.26448 | 0.26448 | 0.26448 | 0.0 | 5.63 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 3.94 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.03 Other | | 0.411 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171498 -378.79082 -378.79082 18.25238 -19.593 13.997375 60.352767 -378.79082 0 1171500 -378.79082 -378.79082 30.43609 61.586041 31.487864 -1.7656366 -378.79082 0 1171600 -378.79084 -378.79084 -1.0364205 -0.53929792 -0.68029903 -1.8896645 -378.79084 0 1171700 -378.79084 -378.79084 -0.16426536 0.25097885 1.3738343 -2.1176093 -378.79084 0 1171800 -378.79084 -378.79084 -0.0041498096 0.0072797604 0.013173107 -0.032902296 -378.79084 0 1171807 -378.79084 -378.79084 0.041922015 0.00671656 0.037610705 0.081438779 -378.79084 0 Loop time of 2.70672 on 1 procs for 309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.790820374 -378.790840205 -378.790840205 Force two-norm initial, final = 0.0614858 7.97857e-05 Force max component initial, final = 0.0533141 7.19408e-05 Final line search alpha, max atom move = 1 7.19408e-05 Iterations, force evaluations = 309 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4221 | 2.4221 | 2.4221 | 0.0 | 89.49 Neigh | 0.13532 | 0.13532 | 0.13532 | 0.0 | 5.00 Comm | 0.051065 | 0.051065 | 0.051065 | 0.0 | 1.89 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.02 Other | | 0.0974 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1171807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171807 -378.80529 -378.80529 -48.504124 51.596754 4.925197 -202.03432 -378.80529 0 1171900 -378.80541 -378.80541 2.9206374 5.7963856 4.9723711 -2.0068443 -378.80541 0 1172000 -378.80541 -378.80541 -0.19070711 -1.5602886 0.42390209 0.56426518 -378.80541 0 1172100 -378.80542 -378.80542 -0.77917428 -0.88544292 -0.51232669 -0.93975323 -378.80542 0 1172200 -378.80542 -378.80542 0.17858158 0.4941019 -0.088227412 0.12987026 -378.80542 0 1172300 -378.80542 -378.80542 0.0020840506 0.00086339265 0.0023932943 0.0029954647 -378.80542 0 1172400 -378.80542 -378.80542 -5.807526e-06 -8.9383139e-05 2.2592887e-05 4.9367674e-05 -378.80542 0 1172412 -378.80542 -378.80542 2.7598615e-05 -0.0001030815 8.9084854e-05 9.6792494e-05 -378.80542 0 Loop time of 5.41488 on 1 procs for 605 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 = -378.805292102 -378.805415185 -378.805415185 Force two-norm initial, final = 0.190834 3.5785e-07 Force max component initial, final = 0.178475 9.10556e-08 Final line search alpha, max atom move = 1 9.10556e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1105 | 4.1105 | 4.1105 | 0.0 | 75.91 Neigh | 0.28556 | 0.28556 | 0.28556 | 0.0 | 5.27 Comm | 0.22661 | 0.22661 | 0.22661 | 0.0 | 4.18 Output | 0.017304 | 0.017304 | 0.017304 | 0.0 | 0.32 Modify | 0.033833 | 0.033833 | 0.033833 | 0.0 | 0.62 Other | | 0.741 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 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 : 1172412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172412 -378.84197 -378.84197 -91.831963 165.62349 -35.927939 -405.19144 -378.84197 0 1172500 -378.84242 -378.84242 -2.5818698 -2.8713542 -1.4206658 -3.4535895 -378.84242 0 1172600 -378.84243 -378.84243 -0.27338812 -0.64417586 -0.36209913 0.18611064 -378.84243 0 1172700 -378.84243 -378.84243 -0.18612189 -0.86161792 -0.077599866 0.38085211 -378.84243 0 1172800 -378.84243 -378.84243 -0.076414499 0.11465501 -0.10855489 -0.23534362 -378.84243 0 1172806 -378.84243 -378.84243 -0.01998429 0.083591417 -0.010989763 -0.13255452 -378.84243 0 Loop time of 3.54493 on 1 procs for 394 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 = -378.84196951 -378.842427516 -378.842427516 Force two-norm initial, final = 0.401436 0.000148082 Force max component initial, final = 0.357926 0.000117097 Final line search alpha, max atom move = 1 0.000117097 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0905 | 3.0905 | 3.0905 | 0.0 | 87.18 Neigh | 0.18825 | 0.18825 | 0.18825 | 0.0 | 5.31 Comm | 0.090118 | 0.090118 | 0.090118 | 0.0 | 2.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.02 Other | | 0.175 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172806 -378.89812 -378.89812 -151.47085 303.80906 -163.53921 -594.6824 -378.89812 0 1172900 -378.89915 -378.89915 -7.7677109 -9.6059423 -34.616085 20.918895 -378.89915 0 1173000 -378.89919 -378.89919 0.037609716 0.60557214 0.38884472 -0.88158771 -378.89919 0 1173100 -378.89919 -378.89919 1.3237686 1.4802357 2.0683473 0.42272293 -378.89919 0 1173200 -378.89919 -378.89919 -0.80659454 -0.046048828 -0.89841867 -1.4753161 -378.89919 0 1173300 -378.89919 -378.89919 0.085199626 0.12888162 0.034037212 0.09268005 -378.89919 0 1173368 -378.89919 -378.89919 -0.00031343963 0.00066667099 -0.0018237141 0.00021672417 -378.89919 0 Loop time of 5.20955 on 1 procs for 562 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 = -378.898122128 -378.89918735 -378.89918735 Force two-norm initial, final = 0.62715 2.24818e-06 Force max component initial, final = 0.525268 1.61076e-06 Final line search alpha, max atom move = 1 1.61076e-06 Iterations, force evaluations = 562 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3695 | 4.3695 | 4.3695 | 0.0 | 83.87 Neigh | 0.35924 | 0.35924 | 0.35924 | 0.0 | 6.90 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 2.30 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.017591 | 0.017591 | 0.017591 | 0.0 | 0.34 Other | | 0.3431 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173368 -378.97262 -378.97262 -185.62127 322.60357 -169.796 -709.67139 -378.97262 0 1173400 -378.97416 -378.97416 -20.030896 -10.390883 -6.1897785 -43.512027 -378.97416 0 1173500 -378.97436 -378.97436 -7.8365244 -6.5472203 -10.323798 -6.6385553 -378.97436 0 1173600 -378.97436 -378.97436 -0.33591609 0.35501122 0.0067384589 -1.3694979 -378.97436 0 1173700 -378.97437 -378.97437 0.26258782 0.078307307 0.10889872 0.60055743 -378.97437 0 1173800 -378.97437 -378.97437 7.6681606e-05 0.0011701522 0.001085796 -0.0020259034 -378.97437 0 1173900 -378.97437 -378.97437 2.7836529e-05 -1.2949213e-05 5.5041343e-05 4.1417458e-05 -378.97437 0 1174000 -378.97437 -378.97437 -2.9089927e-08 -1.1613426e-07 5.1019954e-08 -2.2155481e-08 -378.97437 0 1174058 -378.97437 -378.97437 7.9250818e-08 -1.3448214e-08 2.2159674e-07 2.9603932e-08 -378.97437 0 Loop time of 6.49004 on 1 procs for 690 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 = -378.972621851 -378.974365272 -378.974365272 Force two-norm initial, final = 0.732607 2.00989e-10 Force max component initial, final = 0.626749 1.95681e-10 Final line search alpha, max atom move = 1 1.95681e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3496 | 5.3496 | 5.3496 | 0.0 | 82.43 Neigh | 0.5177 | 0.5177 | 0.5177 | 0.0 | 7.98 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 2.01 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.02 Other | | 0.4904 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 124 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 : 1174058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174058 -379.06328 -379.06328 -121.64033 538.72086 -140.60397 -763.03788 -379.06328 0 1174100 -379.0654 -379.0654 131.03763 -9.6425329 74.555424 328.20001 -379.0654 0 1174200 -379.06567 -379.06567 5.8344983 4.1424277 -7.8989316 21.259999 -379.06567 0 1174300 -379.06571 -379.06571 -0.51491415 -0.81684273 0.65125266 -1.3791524 -379.06571 0 1174400 -379.06571 -379.06571 0.8957219 -1.1026992 2.7686482 1.0212167 -379.06571 0 1174500 -379.06571 -379.06571 -0.03181706 -0.10183748 -0.4142514 0.4206377 -379.06571 0 1174600 -379.06571 -379.06571 -0.021844405 -0.0082877166 -0.40073441 0.34348891 -379.06571 0 1174700 -379.06571 -379.06571 -0.15757384 -0.13279722 -0.23848716 -0.10143714 -379.06571 0 1174800 -379.06571 -379.06571 0.00032313686 0.0074128669 -0.0065011096 5.765329e-05 -379.06571 0 1174889 -379.06571 -379.06571 -1.6864547e-06 4.8604471e-05 -7.8166127e-05 2.4502292e-05 -379.06571 0 Loop time of 7.98123 on 1 procs for 831 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 = -379.063275703 -379.065712044 -379.065712044 Force two-norm initial, final = 0.864551 8.57404e-08 Force max component initial, final = 0.673743 6.90109e-08 Final line search alpha, max atom move = 1 6.90109e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3475 | 6.3475 | 6.3475 | 0.0 | 79.53 Neigh | 0.75811 | 0.75811 | 0.75811 | 0.0 | 9.50 Comm | 0.22261 | 0.22261 | 0.22261 | 0.0 | 2.79 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 0.02 Other | | 0.6508 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174889 -379.16444 -379.16444 -187.7633 536.33711 -196.73949 -902.88752 -379.16444 0 1174900 -379.16622 -379.16622 9.7316524 -7.1941555 124.05975 -87.670638 -379.16622 0 1175000 -379.16738 -379.16738 30.028608 50.524659 28.093792 11.467373 -379.16738 0 1175100 -379.16745 -379.16745 -2.3565356 -2.2743657 3.9285792 -8.7238202 -379.16745 0 1175200 -379.16745 -379.16745 -1.5621204 2.5863227 -5.710845 -1.5618391 -379.16745 0 1175300 -379.16745 -379.16745 0.098068948 0.15354148 0.049447751 0.091217611 -379.16745 0 1175400 -379.16745 -379.16745 0.00073739658 0.0007534159 -0.001166862 0.0026256358 -379.16745 0 1175443 -379.16745 -379.16745 -0.00053185371 0.00092073223 -0.00065821748 -0.0018580759 -379.16745 0 Loop time of 5.18994 on 1 procs for 554 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 = -379.164443967 -379.1674511 -379.1674511 Force two-norm initial, final = 0.976799 2.72952e-06 Force max component initial, final = 0.797056 1.64053e-06 Final line search alpha, max atom move = 1 1.64053e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2225 | 4.2225 | 4.2225 | 0.0 | 81.36 Neigh | 0.40676 | 0.40676 | 0.40676 | 0.0 | 7.84 Comm | 0.20046 | 0.20046 | 0.20046 | 0.0 | 3.86 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.02 Other | | 0.3588 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175443 -379.26833 -379.26833 -166.35686 527.37581 -118.30273 -908.14367 -379.26833 0 1175500 -379.27097 -379.27097 2.487094 27.436814 39.438607 -59.414139 -379.27097 0 1175600 -379.27117 -379.27117 2.123494 3.0347045 1.9771022 1.3586752 -379.27117 0 1175700 -379.27118 -379.27118 1.645853 1.6103248 1.0920288 2.2352053 -379.27118 0 1175800 -379.27118 -379.27118 0.73322627 -2.8598079 1.9490067 3.11048 -379.27118 0 1175900 -379.27118 -379.27118 0.080654572 -0.043754627 -0.007199245 0.29291759 -379.27118 0 1176000 -379.27118 -379.27118 -0.10631281 -0.16403355 -0.12411347 -0.030791429 -379.27118 0 1176075 -379.27118 -379.27118 0.023444305 0.02039131 0.033048234 0.016893371 -379.27118 0 Loop time of 6.19965 on 1 procs for 632 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 = -379.268326889 -379.271181801 -379.271181801 Force two-norm initial, final = 0.967522 4.03713e-05 Force max component initial, final = 0.801514 2.91659e-05 Final line search alpha, max atom move = 1 2.91659e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8567 | 4.8567 | 4.8567 | 0.0 | 78.34 Neigh | 0.83416 | 0.83416 | 0.83416 | 0.0 | 13.45 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 2.35 Output | 0.016546 | 0.016546 | 0.016546 | 0.0 | 0.27 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.02 Other | | 0.3453 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176075 -379.36649 -379.36649 -154.90766 550.53101 -171.43989 -843.81409 -379.36649 0 1176100 -379.36857 -379.36857 -116.49215 -112.27849 -115.77194 -121.42601 -379.36857 0 1176200 -379.36897 -379.36897 34.389575 71.809786 36.786938 -5.4279974 -379.36897 0 1176300 -379.369 -379.369 0.58179528 2.3770308 1.8337953 -2.4654403 -379.369 0 1176400 -379.369 -379.369 0.028472168 -0.0052140519 -0.070371726 0.16100228 -379.369 0 1176500 -379.369 -379.369 0.0052648611 -0.0016033708 0.0079830499 0.0094149043 -379.369 0 1176600 -379.369 -379.369 0.012841014 0.034427527 0.0032861549 0.00080935889 -379.369 0 1176700 -379.369 -379.369 0.00085408618 -2.4413344e-05 0.0019971296 0.00058954233 -379.369 0 1176751 -379.369 -379.369 -1.2394359e-05 -1.7107755e-05 2.0427611e-05 -4.0502934e-05 -379.369 0 Loop time of 6.44747 on 1 procs for 676 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 = -379.366485085 -379.368999193 -379.368999193 Force two-norm initial, final = 0.933619 1.16006e-07 Force max component initial, final = 0.744598 3.57466e-08 Final line search alpha, max atom move = 1 3.57466e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1885 | 5.1885 | 5.1885 | 0.0 | 80.47 Neigh | 0.65031 | 0.65031 | 0.65031 | 0.0 | 10.09 Comm | 0.33368 | 0.33368 | 0.33368 | 0.0 | 5.18 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.02 Other | | 0.2732 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 150 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 : 1176751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176751 -379.44825 -379.44825 -146.23129 482.24854 -214.22963 -706.71278 -379.44825 0 1176800 -379.44989 -379.44989 16.742127 46.572513 52.833656 -49.179787 -379.44989 0 1176900 -379.45007 -379.45007 2.6922634 3.3781806 -0.93336288 5.6319724 -379.45007 0 1177000 -379.45007 -379.45007 -0.10559387 0.51518778 -1.4922433 0.6602739 -379.45007 0 1177100 -379.45007 -379.45007 0.27155597 -0.096170262 0.0017660119 0.90907217 -379.45007 0 1177200 -379.45007 -379.45007 0.010018352 -0.0034489658 0.0032019015 0.030302121 -379.45007 0 1177300 -379.45007 -379.45007 -0.00046566885 -3.9668029e-05 3.2347136e-05 -0.0013896857 -379.45007 0 1177342 -379.45007 -379.45007 -0.00011304446 -0.0002555788 -0.00025037305 0.00016681847 -379.45007 0 Loop time of 5.53263 on 1 procs for 591 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 = -379.448246717 -379.450074719 -379.450074719 Force two-norm initial, final = 0.804715 7.08324e-07 Force max component initial, final = 0.623532 2.25404e-07 Final line search alpha, max atom move = 1 2.25404e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5207 | 4.5207 | 4.5207 | 0.0 | 81.71 Neigh | 0.47796 | 0.47796 | 0.47796 | 0.0 | 8.64 Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 3.09 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.02 Other | | 0.3617 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1177342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177342 -379.50417 -379.50417 -97.474906 385.90436 -193.03491 -485.29416 -379.50417 0 1177400 -379.50501 -379.50501 -46.119405 19.42339 -44.811909 -112.9697 -379.50501 0 1177500 -379.50507 -379.50507 4.4022726 3.6554685 4.0110936 5.5402557 -379.50507 0 1177600 -379.50508 -379.50508 -0.74703227 -0.89758349 -0.34220391 -1.0013094 -379.50508 0 1177700 -379.50508 -379.50508 0.27210922 0.11902909 0.44398575 0.25331284 -379.50508 0 1177800 -379.50508 -379.50508 0.51869729 0.50690517 0.26604807 0.78313862 -379.50508 0 1177900 -379.50508 -379.50508 -0.12704393 -0.062595568 0.052707065 -0.37124328 -379.50508 0 1178000 -379.50508 -379.50508 -0.0064650712 -0.037957817 -0.0049305959 0.023493199 -379.50508 0 1178005 -379.50508 -379.50508 0.0095094259 0.008108051 0.044616067 -0.02419584 -379.50508 0 Loop time of 6.62606 on 1 procs for 663 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 = -379.504165358 -379.505077127 -379.505077127 Force two-norm initial, final = 0.590674 6.23127e-05 Force max component initial, final = 0.428121 3.93619e-05 Final line search alpha, max atom move = 1 3.93619e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.911 | 4.911 | 4.911 | 0.0 | 74.12 Neigh | 0.98195 | 0.98195 | 0.98195 | 0.0 | 14.82 Comm | 0.26425 | 0.26425 | 0.26425 | 0.0 | 3.99 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.02 Other | | 0.4672 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 204 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178005 -379.52744 -379.52744 -62.696104 240.57266 -176.2924 -252.36857 -379.52744 0 1178100 -379.52767 -379.52767 2.9436243 3.6104877 -3.7559598 8.976345 -379.52767 0 1178200 -379.52767 -379.52767 1.0501438 0.74530435 0.59794274 1.8071844 -379.52767 0 1178300 -379.52767 -379.52767 0.97968277 1.6495505 0.93961108 0.34988672 -379.52767 0 1178400 -379.52767 -379.52767 0.063530417 0.077725857 0.053792769 0.059072626 -379.52767 0 1178500 -379.52767 -379.52767 0.0050551706 -0.0088674915 0.013055067 0.010977936 -379.52767 0 1178600 -379.52767 -379.52767 0.00031186166 0.00023832471 0.00061350907 8.375121e-05 -379.52767 0 1178700 -379.52767 -379.52767 1.7724787e-07 -8.919438e-07 1.766498e-06 -3.4281058e-07 -379.52767 0 1178800 -379.52767 -379.52767 1.9300884e-09 -6.7732118e-09 5.0187349e-09 7.5447421e-09 -379.52767 0 1178816 -379.52767 -379.52767 1.6402211e-09 6.4228246e-10 4.6536588e-09 -3.7527803e-10 -379.52767 0 Loop time of 7.14537 on 1 procs for 811 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 = -379.52743991 -379.527669328 -379.527669328 Force two-norm initial, final = 0.351146 6.90928e-12 Force max component initial, final = 0.222619 4.10531e-12 Final line search alpha, max atom move = 1 4.10531e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8847 | 5.8847 | 5.8847 | 0.0 | 82.36 Neigh | 0.30136 | 0.30136 | 0.30136 | 0.0 | 4.22 Comm | 0.24599 | 0.24599 | 0.24599 | 0.0 | 3.44 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.018038 | 0.018038 | 0.018038 | 0.0 | 0.25 Other | | 0.695 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 1178816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178816 -379.51465 -379.51465 23.99214 96.736325 -141.93119 117.17128 -379.51465 0 1178900 -379.51476 -379.51476 7.725658 -7.9890765 15.554331 15.61172 -379.51476 0 1179000 -379.51478 -379.51478 -0.53407519 -1.2930012 -0.28313482 -0.026089536 -379.51478 0 1179100 -379.51478 -379.51478 0.34801832 0.41784486 -0.085077146 0.71128724 -379.51478 0 1179200 -379.51478 -379.51478 -0.020036778 0.0081053946 -0.0032828329 -0.064932896 -379.51478 0 1179300 -379.51478 -379.51478 0.033723543 0.071010741 0.018072942 0.012086945 -379.51478 0 1179400 -379.51478 -379.51478 0.0019658976 0.002014134 0.002582011 0.0013015479 -379.51478 0 1179500 -379.51478 -379.51478 3.2782097e-05 8.0538797e-05 -6.0844162e-05 7.8651656e-05 -379.51478 0 1179531 -379.51478 -379.51478 6.4523544e-06 5.2736769e-05 -5.8204619e-05 2.4824913e-05 -379.51478 0 Loop time of 6.52186 on 1 procs for 715 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 = -379.514651508 -379.514777071 -379.514777071 Force two-norm initial, final = 0.189181 7.29576e-08 Force max component initial, final = 0.125194 5.13455e-08 Final line search alpha, max atom move = 1 5.13455e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4267 | 5.4267 | 5.4267 | 0.0 | 83.21 Neigh | 0.37673 | 0.37673 | 0.37673 | 0.0 | 5.78 Comm | 0.27829 | 0.27829 | 0.27829 | 0.0 | 4.27 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.02 Other | | 0.4383 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 1179531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179531 -379.46516 -379.46516 113.34751 -71.589711 -84.30428 495.93652 -379.46516 0 1179600 -379.4659 -379.4659 -3.4317451 -1.1890637 -11.474326 2.3681549 -379.4659 0 1179700 -379.46593 -379.46593 -0.24486232 -0.4671151 -0.179372 -0.088099864 -379.46593 0 1179800 -379.46593 -379.46593 -0.10891334 -0.23839562 0.0351155 -0.12345991 -379.46593 0 1179900 -379.46593 -379.46593 0.022671587 0.011243474 0.038776871 0.017994415 -379.46593 0 1180000 -379.46593 -379.46593 0.0013286121 0.0057994822 0.0020786671 -0.003892313 -379.46593 0 1180087 -379.46593 -379.46593 -2.3133832e-05 4.172522e-05 7.8505441e-05 -0.00018963216 -379.46593 0 Loop time of 5.19153 on 1 procs for 556 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 = -379.465161225 -379.465927861 -379.465927861 Force two-norm initial, final = 0.467693 2.16424e-07 Force max component initial, final = 0.43746 1.67258e-07 Final line search alpha, max atom move = 1 1.67258e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1244 | 4.1244 | 4.1244 | 0.0 | 79.44 Neigh | 0.48339 | 0.48339 | 0.48339 | 0.0 | 9.31 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 2.14 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.32 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.02 Other | | 0.455 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 1180087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180087 -379.38229 -379.38229 200.02066 -231.58587 25.386835 806.26103 -379.38229 0 1180100 -379.38387 -379.38387 86.700707 93.429999 9.7187919 156.95333 -379.38387 0 1180200 -379.38435 -379.38435 20.890043 17.770108 -5.2294749 50.129496 -379.38435 0 1180300 -379.38436 -379.38436 -1.5836899 0.77379275 0.13950092 -5.6643634 -379.38436 0 1180400 -379.38436 -379.38436 -0.62061356 -1.0082206 -0.46199737 -0.39162272 -379.38436 0 1180500 -379.38436 -379.38436 -0.15566414 0.045058011 -0.32469437 -0.18735605 -379.38436 0 1180600 -379.38436 -379.38436 -0.056091073 -0.076007896 0.007517214 -0.099782538 -379.38436 0 1180700 -379.38436 -379.38436 -0.030535279 -0.050174459 -0.0025500703 -0.038881308 -379.38436 0 1180785 -379.38436 -379.38436 0.032583872 0.063814408 0.043994053 -0.010056845 -379.38436 0 Loop time of 6.71443 on 1 procs for 698 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 = -379.382287707 -379.384362906 -379.384362906 Force two-norm initial, final = 0.773008 7.46433e-05 Force max component initial, final = 0.711259 5.63135e-05 Final line search alpha, max atom move = 1 5.63135e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3306 | 5.3306 | 5.3306 | 0.0 | 79.39 Neigh | 0.5909 | 0.5909 | 0.5909 | 0.0 | 8.80 Comm | 0.29964 | 0.29964 | 0.29964 | 0.0 | 4.46 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.02 Other | | 0.4914 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 150 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180785 -379.27448 -379.27448 320.63317 -338.06559 65.782447 1234.1826 -379.27448 0 1180800 -379.27749 -379.27749 -146.58411 26.34506 -303.46421 -162.63317 -379.27749 0 1180900 -379.27841 -379.27841 -28.266424 -70.869734 -48.59474 34.665203 -379.27841 0 1181000 -379.27843 -379.27843 -1.0404336 -3.2518845 3.1093176 -2.9787339 -379.27843 0 1181100 -379.27843 -379.27843 0.025214981 -1.0039807 -1.2550922 2.3347178 -379.27843 0 1181200 -379.27843 -379.27843 0.10000554 0.11623571 0.30032338 -0.11654248 -379.27843 0 1181300 -379.27843 -379.27843 0.30699836 -0.051243571 0.23394762 0.73829104 -379.27843 0 1181400 -379.27843 -379.27843 0.12497435 -0.31494497 0.20404658 0.48582144 -379.27843 0 1181500 -379.27843 -379.27843 0.34991061 1.0761792 -0.34509151 0.31864413 -379.27843 0 1181600 -379.27843 -379.27843 0.21772324 0.30344955 0.11613249 0.2335877 -379.27843 0 1181700 -379.27843 -379.27843 0.00085901568 0.00094240843 0.00057004336 0.0010645952 -379.27843 0 1181800 -379.27843 -379.27843 0.00035500258 3.904316e-05 0.00080611754 0.00021984705 -379.27843 0 1181828 -379.27843 -379.27843 4.2221879e-06 1.2817059e-05 2.3970223e-05 -2.4120719e-05 -379.27843 0 Loop time of 9.519 on 1 procs for 1043 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 = -379.274480514 -379.278428636 -379.278428636 Force two-norm initial, final = 1.16858 6.52095e-08 Force max component initial, final = 1.08893 2.12785e-08 Final line search alpha, max atom move = 1 2.12785e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9227 | 7.9227 | 7.9227 | 0.0 | 83.23 Neigh | 0.65501 | 0.65501 | 0.65501 | 0.0 | 6.88 Comm | 0.20312 | 0.20312 | 0.20312 | 0.0 | 2.13 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.02 Other | | 0.7355 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 133 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181828 -379.15341 -379.15341 349.2447 -372.67895 35.744006 1384.669 -379.15341 0 1181900 -379.15815 -379.15815 51.518201 -80.249738 -8.9874254 243.79177 -379.15815 0 1182000 -379.15834 -379.15834 5.6606165 3.9920634 17.901493 -4.911707 -379.15834 0 1182100 -379.15836 -379.15836 -0.40399082 0.98752131 0.45651945 -2.6560132 -379.15836 0 1182200 -379.15836 -379.15836 -0.58294179 -1.1293392 -0.018832606 -0.60065354 -379.15836 0 1182300 -379.15836 -379.15836 -0.12115596 -0.21504081 0.029204356 -0.17763144 -379.15836 0 1182400 -379.15836 -379.15836 -0.039372202 -0.099807183 -0.052300834 0.033991412 -379.15836 0 1182500 -379.15836 -379.15836 -0.21426443 -0.11962404 -0.24937082 -0.27379842 -379.15836 0 1182600 -379.15836 -379.15836 0.0086807439 0.043679125 -0.028052906 0.010416013 -379.15836 0 1182700 -379.15836 -379.15836 1.8843842e-06 -9.4936446e-06 9.7482086e-06 5.3985885e-06 -379.15836 0 1182800 -379.15836 -379.15836 1.6312905e-09 -1.3959308e-09 4.916848e-09 1.3729545e-09 -379.15836 0 1182820 -379.15836 -379.15836 3.7954501e-09 -4.4445461e-09 8.9550903e-10 1.4935387e-08 -379.15836 0 Loop time of 9.29118 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 = -379.153408059 -379.158361893 -379.158361893 Force two-norm initial, final = 1.31011 1.76493e-11 Force max component initial, final = 1.22202 1.31788e-11 Final line search alpha, max atom move = 1 1.31788e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0066 | 7.0066 | 7.0066 | 0.0 | 75.41 Neigh | 0.8516 | 0.8516 | 0.8516 | 0.0 | 9.17 Comm | 0.26424 | 0.26424 | 0.26424 | 0.0 | 2.84 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.039122 | 0.039122 | 0.039122 | 0.0 | 0.42 Other | | 1.129 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 184 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182820 -379.02782 -379.02782 289.75234 -445.41953 57.042827 1257.6337 -379.02782 0 1182900 -379.0325 -379.0325 10.201663 23.736503 4.526028 2.342457 -379.0325 0 1183000 -379.03259 -379.03259 -15.91292 -12.686046 -26.749719 -8.3029942 -379.03259 0 1183100 -379.03259 -379.03259 0.88621469 0.47375801 0.99215021 1.1927359 -379.03259 0 1183200 -379.03259 -379.03259 0.021202349 0.62312913 0.93816603 -1.4976881 -379.03259 0 1183300 -379.03259 -379.03259 -0.18750346 -0.16324461 -0.13833634 -0.26092942 -379.03259 0 1183355 -379.03259 -379.03259 0.004611522 0.0063898964 -0.0019220315 0.0093667012 -379.03259 0 Loop time of 5.27019 on 1 procs for 535 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 = -379.027823331 -379.032594266 -379.032594266 Force two-norm initial, final = 1.22914 1.03616e-05 Force max component initial, final = 1.11022 8.26753e-06 Final line search alpha, max atom move = 1 8.26753e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1864 | 4.1864 | 4.1864 | 0.0 | 79.44 Neigh | 0.74003 | 0.74003 | 0.74003 | 0.0 | 14.04 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 2.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.02 Other | | 0.236 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 144 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 : 1183355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183355 -379.09853 -379.09853 -125.19552 11.910355 220.36099 -607.85791 -379.09853 0 1183400 -379.09967 -379.09967 -15.786758 -14.748236 -9.7671997 -22.844837 -379.09967 0 1183500 -379.09973 -379.09973 -5.239755 24.119789 0.52735117 -40.366405 -379.09973 0 1183600 -379.09974 -379.09974 2.3684562 1.9901238 4.0742679 1.040977 -379.09974 0 1183700 -379.09974 -379.09974 -0.45234345 -1.6639848 -0.44990171 0.75685619 -379.09974 0 1183800 -379.09974 -379.09974 0.001322065 0.0030290418 0.0012284928 -0.0002913396 -379.09974 0 1183900 -379.09974 -379.09974 -1.526906e-05 -8.7868561e-06 -2.0135775e-05 -1.6884548e-05 -379.09974 0 1183975 -379.09974 -379.09974 -1.6485938e-08 -2.8398445e-06 1.1825233e-07 2.6721343e-06 -379.09974 0 Loop time of 5.78548 on 1 procs for 620 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 = -379.098533087 -379.099740171 -379.099740171 Force two-norm initial, final = 0.596279 3.63354e-09 Force max component initial, final = 0.536743 2.50733e-09 Final line search alpha, max atom move = 1 2.50733e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2744 | 4.2744 | 4.2744 | 0.0 | 73.88 Neigh | 0.49149 | 0.49149 | 0.49149 | 0.0 | 8.50 Comm | 0.29097 | 0.29097 | 0.29097 | 0.0 | 5.03 Output | 0.016546 | 0.016546 | 0.016546 | 0.0 | 0.29 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.02 Other | | 0.7108 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1183975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183975 -378.97778 -378.97778 227.96529 -449.75439 120.3096 1013.3406 -378.97778 0 1184000 -378.98138 -378.98138 105.38043 90.413518 91.996613 133.73115 -378.98138 0 1184100 -378.98181 -378.98181 -18.125301 -29.371451 -25.773311 0.76885902 -378.98181 0 1184200 -378.98181 -378.98181 0.66557769 1.5900794 0.96796339 -0.56130975 -378.98181 0 1184300 -378.98181 -378.98181 0.1347604 0.41093748 0.64210133 -0.6487576 -378.98181 0 1184400 -378.98181 -378.98181 -0.009361378 0.1205847 -0.0014683246 -0.14720051 -378.98181 0 1184500 -378.98181 -378.98181 -0.033613674 -0.042484169 -0.022616592 -0.035740261 -378.98181 0 1184581 -378.98181 -378.98181 0.0028222572 0.0019401678 0.0023192621 0.0042073419 -378.98181 0 Loop time of 5.51551 on 1 procs for 606 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 = -378.977775235 -378.981810467 -378.981810467 Force two-norm initial, final = 1.03493 5.35524e-06 Force max component initial, final = 0.894684 3.71423e-06 Final line search alpha, max atom move = 1 3.71423e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7395 | 4.7395 | 4.7395 | 0.0 | 85.93 Neigh | 0.37949 | 0.37949 | 0.37949 | 0.0 | 6.88 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 2.77 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.02 Other | | 0.242 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 1184581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184581 -378.86704 -378.86704 145.49906 -548.60072 106.93387 878.16405 -378.86704 0 1184600 -378.8696 -378.8696 110.46838 -37.826965 101.48993 267.74218 -378.8696 0 1184700 -378.87032 -378.87032 -20.375326 1.839604 -42.154272 -20.81131 -378.87032 0 1184800 -378.87036 -378.87036 -5.1285102 -0.80493445 -7.2989157 -7.2816806 -378.87036 0 1184900 -378.87036 -378.87036 0.14481243 -0.1326151 0.10321447 0.46383793 -378.87036 0 1185000 -378.87036 -378.87036 -0.074538231 -0.18239389 -0.15598249 0.11476168 -378.87036 0 1185100 -378.87036 -378.87036 0.036318669 0.013756776 0.021299771 0.07389946 -378.87036 0 1185142 -378.87036 -378.87036 0.0050749783 -0.0019110857 0.0051909976 0.011945023 -378.87036 0 Loop time of 5.23196 on 1 procs for 561 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 = -378.867035366 -378.870357231 -378.870357231 Force two-norm initial, final = 0.965855 1.17278e-05 Force max component initial, final = 0.77552 1.05474e-05 Final line search alpha, max atom move = 1 1.05474e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1178 | 4.1178 | 4.1178 | 0.0 | 78.70 Neigh | 0.43058 | 0.43058 | 0.43058 | 0.0 | 8.23 Comm | 0.1516 | 0.1516 | 0.1516 | 0.0 | 2.90 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.02 Other | | 0.5306 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1185142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185142 -378.76793 -378.76793 172.39857 -426.06947 105.37273 837.89246 -378.76793 0 1185200 -378.77057 -378.77057 -18.839061 -19.338454 -29.91567 -7.2630586 -378.77057 0 1185300 -378.77077 -378.77077 -0.36276249 -0.8461327 -0.017735025 -0.22441975 -378.77077 0 1185400 -378.77077 -378.77077 -1.165389 -0.68916802 0.11271398 -2.9197129 -378.77077 0 1185500 -378.77077 -378.77077 0.014918185 0.098565801 -0.066702156 0.01289091 -378.77077 0 1185576 -378.77077 -378.77077 0.025157387 0.042639002 0.010284965 0.022548194 -378.77077 0 Loop time of 4.16299 on 1 procs for 434 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 = -378.767931643 -378.77076984 -378.77076984 Force two-norm initial, final = 0.876356 5.80356e-05 Force max component initial, final = 0.740102 3.76788e-05 Final line search alpha, max atom move = 1 3.76788e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1094 | 3.1094 | 3.1094 | 0.0 | 74.69 Neigh | 0.47092 | 0.47092 | 0.47092 | 0.0 | 11.31 Comm | 0.21592 | 0.21592 | 0.21592 | 0.0 | 5.19 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.02 Other | | 0.3657 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1185576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185576 -378.68674 -378.68674 185.6333 -349.5831 43.964598 862.51839 -378.68674 0 1185600 -378.68844 -378.68844 13.54691 -107.07749 112.24683 35.471388 -378.68844 0 1185700 -378.68878 -378.68878 -12.604125 -7.3653935 7.3347564 -37.781737 -378.68878 0 1185800 -378.6888 -378.6888 -1.2793009 3.0230985 -2.9735317 -3.8874697 -378.6888 0 1185900 -378.68881 -378.68881 -2.1495526 -5.1721126 -2.0785421 0.80199678 -378.68881 0 1186000 -378.68881 -378.68881 0.068781783 0.35113179 -0.33957079 0.19478435 -378.68881 0 1186100 -378.68881 -378.68881 0.079878856 0.15080697 -0.0024135985 0.091243197 -378.68881 0 1186200 -378.68881 -378.68881 -0.31906295 -0.50614263 -0.14190483 -0.30914137 -378.68881 0 1186300 -378.68881 -378.68881 0.0069566498 0.44064175 -0.15346927 -0.26630253 -378.68881 0 1186400 -378.68881 -378.68881 0.0022277079 0.0024480887 0.0018156201 0.0024194148 -378.68881 0 1186460 -378.68881 -378.68881 0.0024206885 0.0027691165 0.0022458303 0.0022471187 -378.68881 0 Loop time of 7.95109 on 1 procs for 884 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 = -378.686737753 -378.688806345 -378.688806345 Force two-norm initial, final = 0.854411 3.73625e-06 Force max component initial, final = 0.762035 2.44729e-06 Final line search alpha, max atom move = 1 2.44729e-06 Iterations, force evaluations = 884 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4903 | 6.4903 | 6.4903 | 0.0 | 81.63 Neigh | 0.43326 | 0.43326 | 0.43326 | 0.0 | 5.45 Comm | 0.23531 | 0.23531 | 0.23531 | 0.0 | 2.96 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.01 Modify | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 0.03 Other | | 0.7898 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 88 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 : 1186460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186460 -378.62518 -378.62518 52.735023 -319.99777 10.600247 467.60259 -378.62518 0 1186500 -378.62616 -378.62616 11.364145 16.610901 1.189246 16.292288 -378.62616 0 1186600 -378.62623 -378.62623 1.2485088 -1.7124137 0.58719251 4.8707477 -378.62623 0 1186700 -378.62623 -378.62623 0.32627719 0.31998021 0.12472054 0.53413082 -378.62623 0 1186800 -378.62623 -378.62623 -0.0042243868 0.022432029 0.05749317 -0.09259836 -378.62623 0 1186900 -378.62623 -378.62623 -0.00033554267 -0.00047307833 -0.00043576925 -9.7780439e-05 -378.62623 0 1186999 -378.62623 -378.62623 2.9111205e-06 2.1718987e-06 2.2497667e-06 4.3116962e-06 -378.62623 0 Loop time of 4.90896 on 1 procs for 539 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 = -378.625180582 -378.626231987 -378.626231987 Force two-norm initial, final = 0.52524 4.75916e-09 Force max component initial, final = 0.413198 3.80972e-09 Final line search alpha, max atom move = 1 3.80972e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9572 | 3.9572 | 3.9572 | 0.0 | 80.61 Neigh | 0.32623 | 0.32623 | 0.32623 | 0.0 | 6.65 Comm | 0.18123 | 0.18123 | 0.18123 | 0.0 | 3.69 Output | 0.016498 | 0.016498 | 0.016498 | 0.0 | 0.34 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.02 Other | | 0.4267 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1186999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186999 -378.58408 -378.58408 12.731514 -203.14476 43.439077 197.90023 -378.58408 0 1187000 -378.5841 -378.5841 -22.449366 69.480021 12.721507 -149.54963 -378.5841 0 1187100 -378.58441 -378.58441 -1.6333999 -0.95510739 -2.4592008 -1.4858915 -378.58441 0 1187200 -378.58442 -378.58442 0.78396082 -0.58070525 2.8070743 0.12551337 -378.58442 0 1187300 -378.58442 -378.58442 0.04836103 0.48565832 -0.27606789 -0.064507345 -378.58442 0 1187400 -378.58442 -378.58442 0.29787504 0.24920482 -0.21283855 0.85725885 -378.58442 0 1187500 -378.58442 -378.58442 0.019493726 0.082097735 0.010626684 -0.03424324 -378.58442 0 1187513 -378.58442 -378.58442 0.077221109 0.12379525 0.04094381 0.066924271 -378.58442 0 Loop time of 4.49208 on 1 procs for 514 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 = -378.584081148 -378.5844163 -378.5844163 Force two-norm initial, final = 0.273523 0.000130612 Force max component initial, final = 0.179527 0.000109414 Final line search alpha, max atom move = 1 0.000109414 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8962 | 3.8962 | 3.8962 | 0.0 | 86.74 Neigh | 0.091808 | 0.091808 | 0.091808 | 0.0 | 2.04 Comm | 0.062634 | 0.062634 | 0.062634 | 0.0 | 1.39 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.02 Other | | 0.4401 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 1187513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187513 -378.56476 -378.56476 65.006206 -42.314474 56.310656 181.02244 -378.56476 0 1187600 -378.56486 -378.56486 0.20013127 -0.14578008 0.49024472 0.25592917 -378.56486 0 1187700 -378.56486 -378.56486 -0.95175792 -1.2798778 -0.98701127 -0.58838469 -378.56486 0 1187800 -378.56486 -378.56486 0.18721922 0.27986819 0.30069359 -0.018904122 -378.56486 0 1187900 -378.56486 -378.56486 -0.38839074 -0.29772527 -0.41899813 -0.44844881 -378.56486 0 1188000 -378.56486 -378.56486 -5.4111225e-05 -5.4747498e-05 0.00011315838 -0.00022074456 -378.56486 0 1188031 -378.56486 -378.56486 2.1303127e-05 0.00011768917 0.00021822082 -0.00027200061 -378.56486 0 Loop time of 4.49772 on 1 procs for 518 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 = -378.564761447 -378.564863878 -378.564863878 Force two-norm initial, final = 0.179036 4.17787e-07 Force max component initial, final = 0.159981 2.40386e-07 Final line search alpha, max atom move = 1 2.40386e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5134 | 3.5134 | 3.5134 | 0.0 | 78.12 Neigh | 0.076595 | 0.076595 | 0.076595 | 0.0 | 1.70 Comm | 0.21103 | 0.21103 | 0.21103 | 0.0 | 4.69 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.02 Other | | 0.6953 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1188031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188031 -378.56893 -378.56893 -28.71861 10.689145 -36.203271 -60.641704 -378.56893 0 1188100 -378.56895 -378.56895 0.96052961 0.8184892 0.21346865 1.849631 -378.56895 0 1188200 -378.56895 -378.56895 0.098841962 0.11263929 0.39937863 -0.21549204 -378.56895 0 1188300 -378.56896 -378.56896 -0.43022877 -0.091979501 -0.53282215 -0.66588467 -378.56896 0 1188400 -378.56896 -378.56896 0.021634196 0.011994304 0.011899443 0.041008841 -378.56896 0 1188489 -378.56896 -378.56896 -0.00018305066 -0.00012833999 4.1842571e-05 -0.00046265456 -378.56896 0 Loop time of 3.98032 on 1 procs for 458 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 = -378.568927571 -378.568955088 -378.568955088 Force two-norm initial, final = 0.0687608 5.64987e-07 Force max component initial, final = 0.053596 4.08897e-07 Final line search alpha, max atom move = 1 4.08897e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8224 | 2.8224 | 2.8224 | 0.0 | 70.91 Neigh | 0.065721 | 0.065721 | 0.065721 | 0.0 | 1.65 Comm | 0.28848 | 0.28848 | 0.28848 | 0.0 | 7.25 Output | 0.01647 | 0.01647 | 0.01647 | 0.0 | 0.41 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Other | | 0.7863 | | | 19.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1188489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188489 -378.59678 -378.59678 -99.367681 69.780107 -29.116456 -338.76669 -378.59678 0 1188500 -378.59699 -378.59699 9.2743981 -2.5182498 -23.157652 53.499096 -378.59699 0 1188600 -378.5971 -378.5971 -2.517385 -3.4405809 -6.7177411 2.606167 -378.5971 0 1188700 -378.59711 -378.59711 -3.5009443 -3.8854491 -3.2327757 -3.3846081 -378.59711 0 1188800 -378.59711 -378.59711 0.75472554 1.212567 0.9751488 0.076460838 -378.59711 0 1188900 -378.59711 -378.59711 -0.0087558659 0.22218898 0.035207688 -0.28366427 -378.59711 0 1188977 -378.59711 -378.59711 0.009426948 0.015096109 0.0052433744 0.0079413602 -378.59711 0 Loop time of 4.45186 on 1 procs for 488 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 = -378.596781291 -378.597106944 -378.597106944 Force two-norm initial, final = 0.31843 1.73615e-05 Force max component initial, final = 0.299399 1.33403e-05 Final line search alpha, max atom move = 1 1.33403e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7482 | 3.7482 | 3.7482 | 0.0 | 84.19 Neigh | 0.29029 | 0.29029 | 0.29029 | 0.0 | 6.52 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 2.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.2984 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1188977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188977 -378.64761 -378.64761 -96.476524 222.47672 -16.768244 -495.13805 -378.64761 0 1189000 -378.64824 -378.64824 -43.168169 -48.589003 6.0057727 -86.921277 -378.64824 0 1189100 -378.64836 -378.64836 0.69543966 1.392741 3.2567403 -2.5631623 -378.64836 0 1189200 -378.64836 -378.64836 -0.1820678 0.33872346 0.67526827 -1.5601951 -378.64836 0 1189300 -378.64836 -378.64836 0.50045129 0.74853253 0.2263665 0.52645485 -378.64836 0 1189400 -378.64836 -378.64836 -0.0036669991 -0.13066274 0.37490527 -0.25524353 -378.64836 0 1189500 -378.64836 -378.64836 0.010950519 0.018034678 0.0083718 0.0064450781 -378.64836 0 1189600 -378.64836 -378.64836 2.6731542e-05 9.5324625e-05 6.6053274e-06 -2.1735327e-05 -378.64836 0 1189700 -378.64836 -378.64836 2.7409399e-05 2.7599677e-05 2.8441572e-05 2.6186948e-05 -378.64836 0 Loop time of 6.37337 on 1 procs for 723 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 = -378.647607336 -378.648358328 -378.648358328 Force two-norm initial, final = 0.49921 4.22164e-08 Force max component initial, final = 0.437559 2.51324e-08 Final line search alpha, max atom move = 1 2.51324e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4656 | 5.4656 | 5.4656 | 0.0 | 85.76 Neigh | 0.15334 | 0.15334 | 0.15334 | 0.0 | 2.41 Comm | 0.21472 | 0.21472 | 0.21472 | 0.0 | 3.37 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 0.03 Other | | 0.5378 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1189700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189700 -378.71915 -378.71915 -64.429734 357.11872 68.738549 -619.14647 -378.71915 0 1189800 -378.72045 -378.72045 14.463159 9.7435798 18.194396 15.451502 -378.72045 0 1189900 -378.72047 -378.72047 -1.7441589 0.48302803 -0.44303668 -5.272468 -378.72047 0 1190000 -378.72048 -378.72048 0.3610928 0.32648701 -0.46074961 1.217541 -378.72048 0 1190100 -378.72048 -378.72048 -0.19163619 -0.18811124 -0.27129809 -0.11549923 -378.72048 0 1190200 -378.72048 -378.72048 -0.023180108 -0.04065229 0.016333619 -0.045221653 -378.72048 0 1190300 -378.72048 -378.72048 0.0005137065 0.00011468031 0.0006143144 0.0008121248 -378.72048 0 1190400 -378.72048 -378.72048 5.4265205e-06 1.6483453e-05 8.6003479e-06 -8.8042391e-06 -378.72048 0 1190421 -378.72048 -378.72048 -3.0744909e-08 -7.7362937e-07 6.8760933e-07 -6.2146888e-09 -378.72048 0 Loop time of 6.59206 on 1 procs for 721 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.719153839 -378.720475545 -378.720475545 Force two-norm initial, final = 0.660896 1.36503e-09 Force max component initial, final = 0.547094 6.83454e-10 Final line search alpha, max atom move = 1 6.83454e-10 Iterations, force evaluations = 721 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.251 | 5.251 | 5.251 | 0.0 | 79.66 Neigh | 0.43304 | 0.43304 | 0.43304 | 0.0 | 6.57 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 2.99 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.02 Other | | 0.7091 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 1190421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190421 -378.81022 -378.81022 -244.49166 286.03578 -99.75514 -919.75561 -378.81022 0 1190500 -378.81265 -378.81265 -9.1264109 23.639978 -52.921545 1.9023337 -378.81265 0 1190600 -378.81273 -378.81273 -4.4285229 -8.5154684 -6.0275361 1.2574356 -378.81273 0 1190700 -378.81273 -378.81273 0.16236498 -1.0856327 1.5660202 0.0067074692 -378.81273 0 1190800 -378.81273 -378.81273 -0.085178158 -0.076080806 -0.04540112 -0.13405255 -378.81273 0 1190900 -378.81273 -378.81273 0.00094488632 0.013050759 0.0037440622 -0.013960162 -378.81273 0 1191000 -378.81273 -378.81273 8.6449398e-05 7.1023225e-05 0.00012574977 6.2575201e-05 -378.81273 0 1191100 -378.81273 -378.81273 3.8327823e-07 4.4814814e-07 -1.2654838e-07 8.2823493e-07 -378.81273 0 1191200 -378.81273 -378.81273 5.6752918e-09 -2.8767699e-10 1.4080971e-08 3.2325815e-09 -378.81273 0 1191215 -378.81273 -378.81273 4.9352943e-09 2.7772609e-09 9.4201092e-09 2.6085128e-09 -378.81273 0 Loop time of 7.2679 on 1 procs for 794 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 = -378.810220447 -378.812730635 -378.812730635 Force two-norm initial, final = 0.889477 1.01935e-11 Force max component initial, final = 0.812655 8.32189e-12 Final line search alpha, max atom move = 1 8.32189e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2237 | 6.2237 | 6.2237 | 0.0 | 85.63 Neigh | 0.39689 | 0.39689 | 0.39689 | 0.0 | 5.46 Comm | 0.30867 | 0.30867 | 0.30867 | 0.0 | 4.25 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.02 Other | | 0.3366 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 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 : 1191215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191215 -378.91733 -378.91733 -296.41895 385.96332 -175.22388 -1099.9963 -378.91733 0 1191300 -378.92077 -378.92077 49.204084 -3.6305017 109.91021 41.332547 -378.92077 0 1191400 -378.92084 -378.92084 1.0049056 0.30496316 1.6022914 1.1074621 -378.92084 0 1191500 -378.92085 -378.92085 -0.1707765 0.27353696 -1.7795967 0.99373021 -378.92085 0 1191600 -378.92085 -378.92085 -0.58500617 -0.80723632 -0.5528247 -0.39495749 -378.92085 0 1191700 -378.92085 -378.92085 0.00026797945 0.0041142696 -0.0023703102 -0.00094002106 -378.92085 0 1191743 -378.92085 -378.92085 -0.0015076868 0.0033097674 -0.0064774531 -0.0013553747 -378.92085 0 Loop time of 5.07743 on 1 procs for 528 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 = -378.917334007 -378.920845426 -378.920845426 Force two-norm initial, final = 1.07879 6.57502e-06 Force max component initial, final = 0.971689 5.72103e-06 Final line search alpha, max atom move = 1 5.72103e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9161 | 3.9161 | 3.9161 | 0.0 | 77.13 Neigh | 0.42396 | 0.42396 | 0.42396 | 0.0 | 8.35 Comm | 0.21785 | 0.21785 | 0.21785 | 0.0 | 4.29 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.04 Other | | 0.5173 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191743 -379.03524 -379.03524 -290.06987 435.28569 -177.02992 -1128.4654 -379.03524 0 1191800 -379.03892 -379.03892 -24.873007 -37.944092 -48.935555 12.260626 -379.03892 0 1191900 -379.0392 -379.0392 -3.0339036 -4.226027 -2.680664 -2.1950198 -379.0392 0 1192000 -379.03921 -379.03921 -3.5174547 -3.7440693 -4.4282685 -2.3800263 -379.03921 0 1192100 -379.03921 -379.03921 0.062379666 0.067453632 0.2092127 -0.089527336 -379.03921 0 1192200 -379.03921 -379.03921 -0.013922622 0.044868616 -0.018175171 -0.06846131 -379.03921 0 1192300 -379.03921 -379.03921 0.00079557209 -0.0122469 -0.01439511 0.029028726 -379.03921 0 1192400 -379.03921 -379.03921 -0.0021191424 -0.0036925625 0.0045820058 -0.0072468704 -379.03921 0 1192500 -379.03921 -379.03921 -0.00016332536 -0.00095809075 -0.0019829043 0.002451019 -379.03921 0 1192586 -379.03921 -379.03921 2.767486e-08 3.2687883e-08 2.8413032e-08 2.1923666e-08 -379.03921 0 Loop time of 7.92917 on 1 procs for 843 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 = -379.035235573 -379.039208536 -379.039208536 Force two-norm initial, final = 1.12145 9.69697e-11 Force max component initial, final = 0.99657 2.88529e-11 Final line search alpha, max atom move = 1 2.88529e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3304 | 6.3304 | 6.3304 | 0.0 | 79.84 Neigh | 0.64465 | 0.64465 | 0.64465 | 0.0 | 8.13 Comm | 0.25417 | 0.25417 | 0.25417 | 0.0 | 3.21 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0019448 | 0.0019448 | 0.0019448 | 0.0 | 0.02 Other | | 0.6977 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 152 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 : 1192586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192586 -379.15719 -379.15719 -248.0101 453.48202 -111.12433 -1086.388 -379.15719 0 1192600 -379.1606 -379.1606 22.854931 59.660029 76.669209 -67.764443 -379.1606 0 1192700 -379.16164 -379.16164 -14.187356 -10.205155 -8.0458508 -24.311062 -379.16164 0 1192800 -379.16169 -379.16169 -0.42981688 -2.5126583 -1.4548486 2.6780562 -379.16169 0 1192900 -379.16169 -379.16169 0.35141606 1.176735 -0.14709654 0.02460967 -379.16169 0 1192964 -379.16169 -379.16169 -0.0022997666 -0.057806886 0.025533407 0.025374179 -379.16169 0 Loop time of 4.16416 on 1 procs for 378 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 = -379.157190382 -379.161694449 -379.161694449 Force two-norm initial, final = 1.08822 8.27461e-05 Force max component initial, final = 0.95916 5.10093e-05 Final line search alpha, max atom move = 1 5.10093e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7902 | 2.7902 | 2.7902 | 0.0 | 67.00 Neigh | 0.83093 | 0.83093 | 0.83093 | 0.0 | 19.95 Comm | 0.21501 | 0.21501 | 0.21501 | 0.0 | 5.16 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.02 Other | | 0.3269 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 175 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192964 -379.27496 -379.27496 -260.17064 481.17262 -105.4605 -1156.2241 -379.27496 0 1193000 -379.27865 -379.27865 86.371356 33.989369 -11.571207 236.6959 -379.27865 0 1193100 -379.27916 -379.27916 4.6113662 7.9985805 9.3923428 -3.5568246 -379.27916 0 1193200 -379.27918 -379.27918 -1.2386977 -1.6237491 -0.52441093 -1.5679329 -379.27918 0 1193300 -379.27918 -379.27918 -1.0720381 -2.292247 -0.49313674 -0.43073053 -379.27918 0 1193400 -379.27918 -379.27918 -0.0069618781 0.0047974548 0.016284931 -0.04196802 -379.27918 0 1193500 -379.27918 -379.27918 -0.0027514603 -0.0062270484 0.0031552057 -0.0051825383 -379.27918 0 1193510 -379.27918 -379.27918 -0.00011411039 -0.00029177211 -0.00040619528 0.00035563623 -379.27918 0 Loop time of 5.52128 on 1 procs for 546 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 = -379.274964933 -379.279176202 -379.279176202 Force two-norm initial, final = 1.14908 9.6695e-07 Force max component initial, final = 1.02053 3.58476e-07 Final line search alpha, max atom move = 1 3.58476e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0586 | 4.0586 | 4.0586 | 0.0 | 73.51 Neigh | 0.74655 | 0.74655 | 0.74655 | 0.0 | 13.52 Comm | 0.20933 | 0.20933 | 0.20933 | 0.0 | 3.79 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.017563 | 0.017563 | 0.017563 | 0.0 | 0.32 Other | | 0.489 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 159 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 : 1193510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193510 -379.37875 -379.37875 -184.38819 416.11595 -70.87211 -898.40842 -379.37875 0 1193600 -379.38151 -379.38151 -49.875404 -62.449214 -36.875493 -50.301503 -379.38151 0 1193700 -379.38159 -379.38159 19.332848 27.523754 6.4176742 24.057116 -379.38159 0 1193800 -379.38159 -379.38159 2.6078259 4.892626 2.2605127 0.67033906 -379.38159 0 1193900 -379.38159 -379.38159 0.044327274 -0.083858797 0.075911451 0.14092917 -379.38159 0 1194000 -379.38159 -379.38159 0.0005296611 -8.3776603e-05 0.0012371819 0.00043557799 -379.38159 0 1194100 -379.38159 -379.38159 3.6949055e-06 -7.1632066e-05 4.4060491e-05 3.8656291e-05 -379.38159 0 1194172 -379.38159 -379.38159 4.7188903e-06 2.6288889e-05 1.826785e-05 -3.0400068e-05 -379.38159 0 Loop time of 6.40344 on 1 procs for 662 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 = -379.378748123 -379.381594613 -379.381594613 Force two-norm initial, final = 0.913418 3.91463e-08 Force max component initial, final = 0.792777 2.68301e-08 Final line search alpha, max atom move = 1 2.68301e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0016 | 5.0016 | 5.0016 | 0.0 | 78.11 Neigh | 0.64954 | 0.64954 | 0.64954 | 0.0 | 10.14 Comm | 0.18346 | 0.18346 | 0.18346 | 0.0 | 2.86 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.017861 | 0.017861 | 0.017861 | 0.0 | 0.28 Other | | 0.5507 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194172 -379.45754 -379.45754 -138.03067 308.01443 -37.384502 -684.72194 -379.45754 0 1194200 -379.45899 -379.45899 10.223576 52.48907 43.725513 -65.543857 -379.45899 0 1194300 -379.45922 -379.45922 48.656094 35.141021 29.07418 81.75308 -379.45922 0 1194400 -379.45925 -379.45925 -0.03287595 0.33455008 -0.28001907 -0.15315887 -379.45925 0 1194500 -379.45925 -379.45925 0.013064924 0.18602154 -0.20539236 0.058565587 -379.45925 0 1194570 -379.45925 -379.45925 -0.00024477876 -0.000893511 0.001458032 -0.0012988572 -379.45925 0 Loop time of 4.07589 on 1 procs for 398 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 = -379.45754451 -379.459247261 -379.459247261 Force two-norm initial, final = 0.69297 5.01743e-06 Force max component initial, final = 0.604117 1.28633e-06 Final line search alpha, max atom move = 1 1.28633e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0514 | 3.0514 | 3.0514 | 0.0 | 74.86 Neigh | 0.5145 | 0.5145 | 0.5145 | 0.0 | 12.62 Comm | 0.19909 | 0.19909 | 0.19909 | 0.0 | 4.88 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.3098 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194570 -379.50388 -379.50388 -102.55725 161.24001 -13.698217 -455.21356 -379.50388 0 1194600 -379.50448 -379.50448 -33.323365 9.9491223 -61.579124 -48.340093 -379.50448 0 1194700 -379.50457 -379.50457 -2.6120059 -0.14288461 -4.906521 -2.7866121 -379.50457 0 1194800 -379.50458 -379.50458 -0.34385063 -0.041088351 -0.67897243 -0.3114911 -379.50458 0 1194900 -379.50458 -379.50458 0.2047572 0.51927165 0.29875165 -0.20375171 -379.50458 0 1195000 -379.50458 -379.50458 0.023988492 0.025535044 0.028916053 0.017514379 -379.50458 0 1195100 -379.50458 -379.50458 -4.5623067e-06 1.8581486e-05 -2.7925546e-05 -4.3428598e-06 -379.50458 0 1195200 -379.50458 -379.50458 -7.1369114e-08 -5.493787e-07 2.8130264e-07 5.3968717e-08 -379.50458 0 1195300 -379.50458 -379.50458 -2.6483262e-09 -2.224137e-09 1.2061907e-09 -6.9270323e-09 -379.50458 0 1195318 -379.50458 -379.50458 6.0191286e-08 -1.938433e-09 1.0249606e-07 8.001623e-08 -379.50458 0 Loop time of 6.84944 on 1 procs for 748 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.503883544 -379.504575393 -379.504575393 Force two-norm initial, final = 0.444132 1.16932e-10 Force max component initial, final = 0.401579 9.04149e-11 Final line search alpha, max atom move = 1 9.04149e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5583 | 5.5583 | 5.5583 | 0.0 | 81.15 Neigh | 0.49814 | 0.49814 | 0.49814 | 0.0 | 7.27 Comm | 0.16176 | 0.16176 | 0.16176 | 0.0 | 2.36 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.02 Other | | 0.6293 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1195318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195318 -379.51495 -379.51495 29.541291 40.004227 84.795824 -36.176179 -379.51495 0 1195400 -379.51506 -379.51506 -13.295428 -2.1246212 -16.141513 -21.620149 -379.51506 0 1195500 -379.51507 -379.51507 4.4487312 3.120664 3.1401663 7.0853634 -379.51507 0 1195600 -379.51508 -379.51508 0.23495428 1.209155 0.96343527 -1.4677275 -379.51508 0 1195700 -379.51508 -379.51508 0.35591357 -0.11865138 0.13260322 1.0537889 -379.51508 0 1195800 -379.51508 -379.51508 0.19868838 0.2751879 0.11059349 0.21028375 -379.51508 0 1195900 -379.51508 -379.51508 0.025566318 0.013475284 0.062865599 0.00035807114 -379.51508 0 1196000 -379.51508 -379.51508 0.017981699 0.025951147 0.0083868045 0.019607146 -379.51508 0 1196100 -379.51508 -379.51508 -4.8276445e-06 6.7335464e-08 4.6793318e-07 -1.5018202e-05 -379.51508 0 1196200 -379.51508 -379.51508 -5.3460696e-09 -4.8218053e-08 -2.6118717e-08 5.8298562e-08 -379.51508 0 1196213 -379.51508 -379.51508 -1.6766048e-10 8.1705546e-09 5.2614388e-09 -1.3934975e-08 -379.51508 0 Loop time of 7.90954 on 1 procs for 895 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 = -379.514947561 -379.515076338 -379.515076338 Force two-norm initial, final = 0.0992463 2.13131e-11 Force max component initial, final = 0.0747987 1.22926e-11 Final line search alpha, max atom move = 1 1.22926e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5093 | 6.5093 | 6.5093 | 0.0 | 82.30 Neigh | 0.30242 | 0.30242 | 0.30242 | 0.0 | 3.82 Comm | 0.25246 | 0.25246 | 0.25246 | 0.0 | 3.19 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.02 Other | | 0.843 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1196213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196213 -379.49045 -379.49045 114.37041 -131.53143 140.05093 334.59173 -379.49045 0 1196300 -379.49075 -379.49075 23.483661 29.083627 33.478006 7.8893506 -379.49075 0 1196400 -379.49075 -379.49075 -0.01621142 -0.12839447 -0.13541741 0.21517762 -379.49075 0 1196500 -379.49075 -379.49075 0.017451935 0.055571977 -0.005851681 0.0026355095 -379.49075 0 1196600 -379.49075 -379.49075 0.025768031 -0.039178767 0.079614222 0.036868637 -379.49075 0 1196676 -379.49075 -379.49075 0.00063477788 0.00042416542 0.00066414638 0.00081602185 -379.49075 0 Loop time of 4.1423 on 1 procs for 463 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 = -379.490449014 -379.490749859 -379.490749859 Force two-norm initial, final = 0.348717 1.00758e-06 Force max component initial, final = 0.295151 7.19811e-07 Final line search alpha, max atom move = 1 7.19811e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4981 | 3.4981 | 3.4981 | 0.0 | 84.45 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 3.24 Comm | 0.15837 | 0.15837 | 0.15837 | 0.0 | 3.82 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.02 Other | | 0.3505 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196676 -379.43216 -379.43216 105.29269 -334.44631 119.26707 531.0573 -379.43216 0 1196700 -379.43319 -379.43319 29.778424 30.419157 16.620293 42.295822 -379.43319 0 1196800 -379.43338 -379.43338 3.7953282 21.878409 -18.940466 8.4480412 -379.43338 0 1196900 -379.4334 -379.4334 1.9780539 6.3327043 -1.392038 0.99349532 -379.4334 0 1197000 -379.4334 -379.4334 -0.27128737 -0.3394681 -0.24089593 -0.23349809 -379.4334 0 1197100 -379.4334 -379.4334 0.00066477129 0.001324292 0.00054648732 0.00012353455 -379.4334 0 1197190 -379.4334 -379.4334 1.8168263e-05 0.00044448403 -0.00034026606 -4.9713182e-05 -379.4334 0 Loop time of 5.00423 on 1 procs for 514 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 = -379.432162161 -379.433402822 -379.433402822 Force two-norm initial, final = 0.584609 5.00861e-07 Force max component initial, final = 0.468499 3.92258e-07 Final line search alpha, max atom move = 1 3.92258e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6342 | 3.6342 | 3.6342 | 0.0 | 72.62 Neigh | 0.62979 | 0.62979 | 0.62979 | 0.0 | 12.59 Comm | 0.29869 | 0.29869 | 0.29869 | 0.0 | 5.97 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.4402 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 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 : 1197190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197190 -379.34782 -379.34782 203.34301 -366.87172 151.7895 825.11126 -379.34782 0 1197200 -379.34935 -379.34935 296.97948 465.03599 537.24371 -111.34125 -379.34935 0 1197300 -379.34998 -379.34998 6.1685605 -4.6032915 13.431259 9.6777138 -379.34998 0 1197400 -379.35 -379.35 -0.37090505 -2.0147979 1.0517281 -0.14964539 -379.35 0 1197500 -379.35001 -379.35001 2.8313763 1.2473114 2.8105783 4.4362394 -379.35001 0 1197600 -379.35001 -379.35001 0.031534049 -0.022080049 0.053219408 0.063462788 -379.35001 0 1197657 -379.35001 -379.35001 0.00022845192 -0.0013425036 0.0011251664 0.00090269296 -379.35001 0 Loop time of 4.67922 on 1 procs for 467 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 = -379.347815835 -379.350007359 -379.350007359 Force two-norm initial, final = 0.839476 4.83457e-06 Force max component initial, final = 0.728014 1.18499e-06 Final line search alpha, max atom move = 1 1.18499e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4424 | 3.4424 | 3.4424 | 0.0 | 73.57 Neigh | 0.63205 | 0.63205 | 0.63205 | 0.0 | 13.51 Comm | 0.16594 | 0.16594 | 0.16594 | 0.0 | 3.55 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.02 Other | | 0.4376 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197657 -379.247 -379.247 307.52279 -426.00847 172.98755 1175.5893 -379.247 0 1197700 -379.25038 -379.25038 56.185416 -6.1831643 63.495837 111.24357 -379.25038 0 1197800 -379.25058 -379.25058 -4.721496 -5.3975206 -5.4404181 -3.3265493 -379.25058 0 1197900 -379.25059 -379.25059 -10.826835 -10.510348 -7.1011405 -14.869018 -379.25059 0 1198000 -379.25059 -379.25059 1.1524092 1.2222381 0.25935758 1.9756318 -379.25059 0 1198100 -379.25059 -379.25059 0.016713708 0.016940287 -0.082583138 0.11578397 -379.25059 0 1198200 -379.25059 -379.25059 0.00075012264 -0.0030408477 0.0049383458 0.00035286976 -379.25059 0 1198224 -379.25059 -379.25059 0.0029965529 0.0010498726 0.0070238167 0.00091596963 -379.25059 0 Loop time of 5.65369 on 1 procs for 567 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 = -379.246997182 -379.250594689 -379.250594689 Force two-norm initial, final = 1.14859 8.0211e-06 Force max component initial, final = 1.03742 6.19911e-06 Final line search alpha, max atom move = 1 6.19911e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3956 | 4.3956 | 4.3956 | 0.0 | 77.75 Neigh | 0.74134 | 0.74134 | 0.74134 | 0.0 | 13.11 Comm | 0.16337 | 0.16337 | 0.16337 | 0.0 | 2.89 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.02 Other | | 0.3518 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 166 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198224 -379.14035 -379.14035 156.05334 -529.89598 178.75568 819.30032 -379.14035 0 1198300 -379.14345 -379.14345 20.950211 24.894543 56.496102 -18.540011 -379.14345 0 1198400 -379.14358 -379.14358 -27.858439 -73.593942 19.824837 -29.806212 -379.14358 0 1198500 -379.1436 -379.1436 -0.16673832 -0.15754423 -1.0865249 0.74385421 -379.1436 0 1198600 -379.1436 -379.1436 -0.018369093 -0.082877537 -0.027025584 0.054795842 -379.1436 0 1198700 -379.1436 -379.1436 0.0013656491 0.0079565541 -0.0010628252 -0.0027967817 -379.1436 0 1198800 -379.1436 -379.1436 -0.0003138605 -0.001415151 0.00060901876 -0.00013544929 -379.1436 0 1198900 -379.1436 -379.1436 -8.5646112e-07 -2.2253138e-06 4.3652083e-06 -4.7092779e-06 -379.1436 0 1199000 -379.1436 -379.1436 -4.6610636e-08 -2.1203046e-08 -7.093891e-08 -4.7689952e-08 -379.1436 0 1199097 -379.1436 -379.1436 -2.6258327e-08 1.9890081e-08 -6.3035842e-08 -3.5629221e-08 -379.1436 0 Loop time of 8.68628 on 1 procs for 873 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 = -379.140349982 -379.143597612 -379.143597612 Force two-norm initial, final = 0.920941 7.0737e-11 Force max component initial, final = 0.723184 5.56443e-11 Final line search alpha, max atom move = 1 5.56443e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5631 | 6.5631 | 6.5631 | 0.0 | 75.56 Neigh | 1.0392 | 1.0392 | 1.0392 | 0.0 | 11.96 Comm | 0.32027 | 0.32027 | 0.32027 | 0.0 | 3.69 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.050903 | 0.050903 | 0.050903 | 0.0 | 0.59 Other | | 0.7124 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 230 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199097 -379.03409 -379.03409 132.65075 -538.9366 120.96033 815.92852 -379.03409 0 1199100 -379.03475 -379.03475 266.85493 942.45951 -749.10468 607.20997 -379.03475 0 1199200 -379.0369 -379.0369 -28.442626 18.120014 -60.47776 -42.970132 -379.0369 0 1199300 -379.03697 -379.03697 -11.912165 -33.845289 -6.1445092 4.2533035 -379.03697 0 1199400 -379.03697 -379.03697 0.34724939 0.4572578 0.28511771 0.29937268 -379.03697 0 1199500 -379.03697 -379.03697 -0.094384439 -0.12557641 -0.051490173 -0.10608673 -379.03697 0 1199600 -379.03697 -379.03697 -0.029179957 -0.03740542 0.080008265 -0.13014272 -379.03697 0 1199700 -379.03697 -379.03697 -0.00033320336 0.0032764665 -0.0055044771 0.0012284005 -379.03697 0 1199800 -379.03697 -379.03697 7.7956543e-06 1.1405422e-05 7.2975829e-06 4.6839582e-06 -379.03697 0 1199900 -379.03697 -379.03697 6.6137536e-08 2.2261004e-08 3.8109201e-08 1.380424e-07 -379.03697 0 1200000 -379.03697 -379.03697 -2.2652618e-09 -1.4277025e-08 9.3688468e-09 -1.8876077e-09 -379.03697 0 1200026 -379.03697 -379.03697 7.2546242e-09 -9.0862443e-10 9.0355964e-10 2.1768937e-08 -379.03697 0 Loop time of 8.71517 on 1 procs for 929 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.03408859 -379.036971803 -379.036971803 Force two-norm initial, final = 0.914568 1.94217e-11 Force max component initial, final = 0.720347 1.92161e-11 Final line search alpha, max atom move = 1 1.92161e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9683 | 6.9683 | 6.9683 | 0.0 | 79.96 Neigh | 0.75427 | 0.75427 | 0.75427 | 0.0 | 8.65 Comm | 0.26424 | 0.26424 | 0.26424 | 0.0 | 3.03 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0021586 | 0.0021586 | 0.0021586 | 0.0 | 0.02 Other | | 0.7257 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 160 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200026 -378.93477 -378.93477 144.79539 -540.84672 99.517155 875.71574 -378.93477 0 1200100 -378.93734 -378.93734 -41.621362 -92.199157 -21.807658 -10.857271 -378.93734 0 1200200 -378.93749 -378.93749 7.4435744 10.256983 1.5503504 10.523389 -378.93749 0 1200300 -378.93751 -378.93751 -0.42951887 -1.3235413 -3.2240103 3.2589949 -378.93751 0 1200400 -378.93751 -378.93751 -0.70796926 -0.49237988 -5.0350954 3.4035675 -378.93751 0 1200500 -378.93751 -378.93751 0.48084534 0.78898303 1.1112574 -0.45770442 -378.93751 0 1200545 -378.93751 -378.93751 0.031978225 0.026026088 0.026731943 0.043176644 -378.93751 0 Loop time of 5.20029 on 1 procs for 519 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 = -378.934772285 -378.937511399 -378.937511399 Force two-norm initial, final = 0.951161 5.97357e-05 Force max component initial, final = 0.773241 3.81183e-05 Final line search alpha, max atom move = 1 3.81183e-05 Iterations, force evaluations = 519 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0364 | 4.0364 | 4.0364 | 0.0 | 77.62 Neigh | 0.72322 | 0.72322 | 0.72322 | 0.0 | 13.91 Comm | 0.13869 | 0.13869 | 0.13869 | 0.0 | 2.67 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.04 Other | | 0.2999 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 150 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 : 1200545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200545 -378.84865 -378.84865 145.5767 -399.73494 129.51569 706.94936 -378.84865 0 1200600 -378.85088 -378.85088 -1.7769119 -10.237676 -33.47715 38.38409 -378.85088 0 1200700 -378.85108 -378.85108 2.3682606 0.75072324 0.51063871 5.8434198 -378.85108 0 1200800 -378.8511 -378.8511 2.7775781 -1.4394401 2.9135009 6.8586736 -378.8511 0 1200900 -378.85111 -378.85111 0.45238584 0.48287521 0.50070751 0.3735748 -378.85111 0 1201000 -378.85111 -378.85111 -0.0049626287 -0.014418325 0.011821911 -0.012291472 -378.85111 0 1201100 -378.85111 -378.85111 -0.00050083998 -2.990195e-06 -0.00086934045 -0.00063018929 -378.85111 0 1201200 -378.85111 -378.85111 -9.3887143e-05 -0.00017192531 -6.2256428e-05 -4.7479685e-05 -378.85111 0 1201300 -378.85111 -378.85111 -7.4419913e-08 2.6066145e-07 2.7234926e-07 -7.5627045e-07 -378.85111 0 1201331 -378.85111 -378.85111 -2.8218852e-08 1.0178782e-07 -2.0109125e-07 1.464687e-08 -378.85111 0 Loop time of 7.33693 on 1 procs for 786 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 = -378.848649677 -378.851106448 -378.851106448 Force two-norm initial, final = 0.761426 2.02376e-10 Force max component initial, final = 0.624344 1.7762e-10 Final line search alpha, max atom move = 1 1.7762e-10 Iterations, force evaluations = 786 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8811 | 5.8811 | 5.8811 | 0.0 | 80.16 Neigh | 0.64006 | 0.64006 | 0.64006 | 0.0 | 8.72 Comm | 0.30143 | 0.30143 | 0.30143 | 0.0 | 4.11 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.28 Modify | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 0.02 Other | | 0.492 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201331 -378.78056 -378.78056 111.6529 -310.99695 103.82946 542.1262 -378.78056 0 1201400 -378.78173 -378.78173 30.996827 26.55146 -27.659425 94.098445 -378.78173 0 1201500 -378.78181 -378.78181 1.7974672 0.47271241 -2.2626656 7.1823547 -378.78181 0 1201600 -378.78181 -378.78181 0.09079476 -0.0067584096 0.057570494 0.2215722 -378.78181 0 1201700 -378.78181 -378.78181 -0.070089437 -0.12274075 -0.031323266 -0.056204291 -378.78181 0 1201800 -378.78181 -378.78181 7.6763223e-05 5.5801155e-05 4.1684099e-05 0.00013280441 -378.78181 0 1201900 -378.78181 -378.78181 1.6467038e-08 -2.05319e-07 1.9512229e-07 5.9597824e-08 -378.78181 0 1202000 -378.78181 -378.78181 -1.7700418e-08 -3.9860009e-08 -1.0732557e-08 -2.5086876e-09 -378.78181 0 1202054 -378.78181 -378.78181 -2.6232952e-09 -6.3518708e-09 -5.8777977e-10 -9.3023504e-10 -378.78181 0 Loop time of 6.53805 on 1 procs for 723 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 = -378.780560495 -378.781808573 -378.781808573 Force two-norm initial, final = 0.588287 8.32201e-12 Force max component initial, final = 0.478889 5.61247e-12 Final line search alpha, max atom move = 1 5.61247e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.577 | 5.577 | 5.577 | 0.0 | 85.30 Neigh | 0.40858 | 0.40858 | 0.40858 | 0.0 | 6.25 Comm | 0.16053 | 0.16053 | 0.16053 | 0.0 | 2.46 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.02 Other | | 0.39 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 1202054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202054 -378.73092 -378.73092 28.176158 -268.56592 74.58377 278.51062 -378.73092 0 1202100 -378.73141 -378.73141 -21.493379 -13.78447 11.45113 -62.146798 -378.73141 0 1202200 -378.73144 -378.73144 2.5664446 3.2414852 1.353334 3.1045146 -378.73144 0 1202300 -378.73144 -378.73144 0.58048727 1.4360222 -0.27990317 0.58534274 -378.73144 0 1202400 -378.73144 -378.73144 -0.24406003 -0.43102161 -0.0033039286 -0.29785456 -378.73144 0 1202500 -378.73144 -378.73144 0.0054819803 0.0054663625 0.0020123173 0.0089672609 -378.73144 0 1202600 -378.73144 -378.73144 1.0168584e-05 4.0259234e-05 3.202255e-06 -1.2955736e-05 -378.73144 0 1202700 -378.73144 -378.73144 1.2762373e-06 -5.346157e-06 9.4125425e-07 8.2336147e-06 -378.73144 0 1202740 -378.73144 -378.73144 8.1903029e-09 -6.1871985e-09 2.0748316e-08 1.0009792e-08 -378.73144 0 Loop time of 6.04553 on 1 procs for 686 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 = -378.730917301 -378.731439587 -378.731439587 Force two-norm initial, final = 0.370212 6.64064e-11 Force max component initial, final = 0.246059 1.83303e-11 Final line search alpha, max atom move = 1 1.83303e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9101 | 4.9101 | 4.9101 | 0.0 | 81.22 Neigh | 0.27586 | 0.27586 | 0.27586 | 0.0 | 4.56 Comm | 0.22972 | 0.22972 | 0.22972 | 0.0 | 3.80 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.02 Other | | 0.6281 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202740 -378.70156 -378.70156 36.507108 -167.86449 15.350536 262.03528 -378.70156 0 1202800 -378.70177 -378.70177 9.8839226 10.883056 10.552984 8.2157271 -378.70177 0 1202900 -378.70178 -378.70178 1.8908865 2.7890552 3.3387188 -0.45511442 -378.70178 0 1203000 -378.70178 -378.70178 0.40748003 1.0662278 0.29094102 -0.13472874 -378.70178 0 1203100 -378.70178 -378.70178 -0.018039973 -0.019162636 -0.012045418 -0.022911864 -378.70178 0 1203157 -378.70178 -378.70178 -0.00091564964 -0.00084495491 -0.00095198451 -0.00095000951 -378.70178 0 Loop time of 3.74847 on 1 procs for 417 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 = -378.701557305 -378.70177605 -378.70177605 Force two-norm initial, final = 0.285075 2.38849e-06 Force max component initial, final = 0.231512 8.41109e-07 Final line search alpha, max atom move = 1 8.41109e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1382 | 3.1382 | 3.1382 | 0.0 | 83.72 Neigh | 0.18436 | 0.18436 | 0.18436 | 0.0 | 4.92 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 3.42 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.2966 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203157 -378.6943 -378.6943 -6.1149021 -47.237812 -19.30629 48.199396 -378.6943 0 1203200 -378.69431 -378.69431 2.8782328 7.8016707 4.5546485 -3.721621 -378.69431 0 1203300 -378.69431 -378.69431 0.084247507 0.88318672 -0.35538478 -0.27505942 -378.69431 0 1203400 -378.69431 -378.69431 -0.26761374 8.2033657e-06 -0.46243273 -0.34041668 -378.69431 0 1203500 -378.69431 -378.69431 0.15164244 -0.13328484 0.50387769 0.084334475 -378.69431 0 1203600 -378.69431 -378.69431 0.039420599 0.055908578 0.023932454 0.038420766 -378.69431 0 1203700 -378.69431 -378.69431 9.1665211e-05 0.00016591151 -0.00048465565 0.00059373977 -378.69431 0 1203764 -378.69431 -378.69431 1.0878211e-07 4.9390745e-07 -7.8442868e-07 6.1686755e-07 -378.69431 0 Loop time of 5.16056 on 1 procs for 607 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 = -378.694298322 -378.694312755 -378.694312755 Force two-norm initial, final = 0.064767 2.15562e-09 Force max component initial, final = 0.0425866 6.93083e-10 Final line search alpha, max atom move = 1 6.93083e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2723 | 4.2723 | 4.2723 | 0.0 | 82.79 Neigh | 0.060678 | 0.060678 | 0.060678 | 0.0 | 1.18 Comm | 0.23482 | 0.23482 | 0.23482 | 0.0 | 4.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.42 Other | | 0.571 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203764 -378.71019 -378.71019 -28.204302 82.899247 38.429417 -205.94157 -378.71019 0 1203800 -378.71031 -378.71031 -0.21472406 -1.4397178 -4.5676671 5.3632128 -378.71031 0 1203900 -378.71032 -378.71032 3.8288166 1.4083304 0.065230829 10.012889 -378.71032 0 1204000 -378.71032 -378.71032 -0.31373807 1.2452692 -3.6715029 1.4850195 -378.71032 0 1204100 -378.71032 -378.71032 1.3464904 1.7892275 1.563223 0.68702077 -378.71032 0 1204200 -378.71032 -378.71032 -0.14374233 -0.23686036 0.083319454 -0.27768608 -378.71032 0 1204300 -378.71032 -378.71032 0.00078214311 0.00099435213 0.0033824966 -0.0020304194 -378.71032 0 1204386 -378.71032 -378.71032 0.00012250655 0.00018714021 -0.0008513145 0.001031694 -378.71032 0 Loop time of 5.35226 on 1 procs for 622 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 = -378.710187294 -378.710318788 -378.710318788 Force two-norm initial, final = 0.205607 1.20471e-06 Force max component initial, final = 0.181959 9.11586e-07 Final line search alpha, max atom move = 1 9.11586e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1157 | 4.1157 | 4.1157 | 0.0 | 76.90 Neigh | 0.101 | 0.101 | 0.101 | 0.0 | 1.89 Comm | 0.2518 | 0.2518 | 0.2518 | 0.0 | 4.70 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.02 Other | | 0.8822 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204386 -378.74847 -378.74847 -118.99235 130.60706 -55.560784 -432.02331 -378.74847 0 1204400 -378.74886 -378.74886 -1.5184727 -27.189838 26.504728 -3.870308 -378.74886 0 1204500 -378.74898 -378.74898 10.501119 1.670273 4.3196889 25.513394 -378.74898 0 1204600 -378.74898 -378.74898 -0.99544722 -1.4084352 0.28849307 -1.8663995 -378.74898 0 1204700 -378.74898 -378.74898 -0.038402438 -0.047237113 -0.054699846 -0.013270354 -378.74898 0 1204742 -378.74898 -378.74898 -0.0017220804 -0.0015244805 -0.0014641954 -0.0021775654 -378.74898 0 Loop time of 3.37539 on 1 procs for 356 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 = -378.748466613 -378.74897973 -378.74897973 Force two-norm initial, final = 0.416472 6.34325e-06 Force max component initial, final = 0.381702 1.92397e-06 Final line search alpha, max atom move = 1 1.92397e-06 Iterations, force evaluations = 356 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7282 | 2.7282 | 2.7282 | 0.0 | 80.82 Neigh | 0.27022 | 0.27022 | 0.27022 | 0.0 | 8.01 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 3.15 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.2697 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 1204742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204742 -378.80695 -378.80695 -61.436349 369.80453 -50.605089 -503.50849 -378.80695 0 1204800 -378.80781 -378.80781 -6.5698914 -2.8379739 -1.817002 -15.054698 -378.80781 0 1204900 -378.80785 -378.80785 -0.058790547 -0.67749964 -0.24059213 0.74172012 -378.80785 0 1205000 -378.80785 -378.80785 -8.2752365e-05 -0.2428558 0.15264198 0.08996556 -378.80785 0 1205100 -378.80785 -378.80785 0.11782446 0.28177583 2.1136592 -2.0419616 -378.80785 0 1205200 -378.80785 -378.80785 0.18164216 0.21461035 0.20961589 0.12070023 -378.80785 0 1205261 -378.80785 -378.80785 -0.012312081 -0.013185072 -0.0060981372 -0.017653035 -378.80785 0 Loop time of 4.76382 on 1 procs for 519 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 = -378.806947533 -378.807851035 -378.807851035 Force two-norm initial, final = 0.574772 4.43979e-05 Force max component initial, final = 0.444813 1.55966e-05 Final line search alpha, max atom move = 1 1.55966e-05 Iterations, force evaluations = 519 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2054 | 4.2054 | 4.2054 | 0.0 | 88.28 Neigh | 0.26108 | 0.26108 | 0.26108 | 0.0 | 5.48 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 2.41 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.02 Other | | 0.1811 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 1205261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205261 -378.88403 -378.88403 -238.98437 240.29027 -153.88208 -803.3613 -378.88403 0 1205300 -378.88588 -378.88588 -61.702803 18.794014 -147.70477 -56.197654 -378.88588 0 1205400 -378.88609 -378.88609 3.3990639 -6.3055859 -12.295573 28.798351 -378.88609 0 1205500 -378.88611 -378.88611 0.50684194 0.42561867 0.42448803 0.67041911 -378.88611 0 1205600 -378.88611 -378.88611 -0.26766439 -0.45902886 -0.08048997 -0.26347434 -378.88611 0 1205695 -378.88611 -378.88611 -0.0005456557 -0.00058584327 -0.00055401387 -0.00049710996 -378.88611 0 Loop time of 4.0774 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.884034354 -378.886108339 -378.886108339 Force two-norm initial, final = 0.783124 8.4942e-07 Force max component initial, final = 0.709661 5.17334e-07 Final line search alpha, max atom move = 1 5.17334e-07 Iterations, force evaluations = 434 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0263 | 3.0263 | 3.0263 | 0.0 | 74.22 Neigh | 0.38888 | 0.38888 | 0.38888 | 0.0 | 9.54 Comm | 0.28001 | 0.28001 | 0.28001 | 0.0 | 6.87 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.02 Other | | 0.381 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 1205695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205695 -378.97943 -378.97943 -202.44725 442.48643 -128.69605 -921.13212 -378.97943 0 1205700 -378.98026 -378.98026 1184.8286 1679.2085 580.91727 1294.3599 -378.98026 0 1205800 -378.982 -378.982 -9.1278154 -6.8260641 -11.553828 -9.0035544 -378.982 0 1205900 -378.98202 -378.98202 -0.8057905 1.978774 -0.79828711 -3.5978584 -378.98202 0 1206000 -378.98202 -378.98202 2.4708133 1.0938831 1.1976806 5.1208763 -378.98202 0 1206100 -378.98202 -378.98202 0.055616913 0.10326488 0.11846679 -0.054880931 -378.98202 0 1206200 -378.98202 -378.98202 0.029947033 -0.020721164 -0.015017127 0.12557939 -378.98202 0 1206300 -378.98202 -378.98202 0.030770332 0.03925957 0.044874478 0.0081769476 -378.98202 0 1206305 -378.98202 -378.98202 -0.020724114 -0.038094046 -0.032721154 0.0086428582 -378.98202 0 Loop time of 5.72617 on 1 procs for 610 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 = -378.979433041 -378.982023052 -378.982023052 Force two-norm initial, final = 0.942138 5.63334e-05 Force max component initial, final = 0.813492 3.36292e-05 Final line search alpha, max atom move = 1 3.36292e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4916 | 4.4916 | 4.4916 | 0.0 | 78.44 Neigh | 0.48531 | 0.48531 | 0.48531 | 0.0 | 8.48 Comm | 0.3519 | 0.3519 | 0.3519 | 0.0 | 6.15 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.02 Other | | 0.3957 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 1206305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206305 -379.08614 -379.08614 -175.41312 531.29823 -107.88974 -949.64785 -379.08614 0 1206400 -379.08937 -379.08937 -82.469896 -94.676431 -23.930045 -128.80321 -379.08937 0 1206500 -379.0895 -379.0895 -0.90857778 8.9786201 -7.7602663 -3.9440871 -379.0895 0 1206600 -379.0895 -379.0895 -1.588788 -0.035929037 -2.834598 -1.8958369 -379.0895 0 1206700 -379.0895 -379.0895 0.33190613 -1.1364983 -0.044251936 2.1764686 -379.0895 0 1206800 -379.0895 -379.0895 0.075944624 0.018679336 0.12454183 0.0846127 -379.0895 0 1206804 -379.0895 -379.0895 0.031208585 0.083152931 -0.056233226 0.06670605 -379.0895 0 Loop time of 4.79337 on 1 procs for 499 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 = -379.086138226 -379.089501562 -379.089501562 Force two-norm initial, final = 1.00165 0.000107637 Force max component initial, final = 0.838518 7.33862e-05 Final line search alpha, max atom move = 1 7.33862e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6719 | 3.6719 | 3.6719 | 0.0 | 76.60 Neigh | 0.35779 | 0.35779 | 0.35779 | 0.0 | 7.46 Comm | 0.25506 | 0.25506 | 0.25506 | 0.0 | 5.32 Output | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.34 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.02 Other | | 0.491 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 107 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 : 1206804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206804 -379.19767 -379.19767 -252.63888 424.41533 -182.30182 -1000.0302 -379.19767 0 1206900 -379.20122 -379.20122 57.839147 10.56682 52.939542 110.01108 -379.20122 0 1207000 -379.20139 -379.20139 19.993413 22.526122 53.084268 -15.630153 -379.20139 0 1207100 -379.2014 -379.2014 2.0835586 -0.0077554886 4.8975654 1.3608658 -379.2014 0 1207200 -379.2014 -379.2014 0.44891194 0.78941788 0.11923215 0.4380858 -379.2014 0 1207300 -379.2014 -379.2014 0.025749064 0.10850222 0.04428966 -0.075544692 -379.2014 0 1207400 -379.2014 -379.2014 -0.0062923673 0.032391178 0.027347197 -0.078615477 -379.2014 0 1207500 -379.2014 -379.2014 -0.00023213583 -0.00038178403 0.00078880737 -0.0011034308 -379.2014 0 1207529 -379.2014 -379.2014 -5.0634769e-07 2.3157952e-06 9.6902499e-06 -1.3525088e-05 -379.2014 0 Loop time of 7.14874 on 1 procs for 725 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 = -379.197671853 -379.201403451 -379.201403451 Force two-norm initial, final = 1.01269 2.10909e-07 Force max component initial, final = 0.882807 4.13587e-08 Final line search alpha, max atom move = 1 4.13587e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7615 | 5.7615 | 5.7615 | 0.0 | 80.59 Neigh | 0.78464 | 0.78464 | 0.78464 | 0.0 | 10.98 Comm | 0.18711 | 0.18711 | 0.18711 | 0.0 | 2.62 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.02 Other | | 0.4135 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 200 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207529 -379.30633 -379.30633 -197.43662 522.89944 -170.55388 -944.65541 -379.30633 0 1207600 -379.3093 -379.3093 3.3412544 20.961079 17.730314 -28.66763 -379.3093 0 1207700 -379.30941 -379.30941 3.7807673 -3.2106031 22.650722 -8.0978175 -379.30941 0 1207800 -379.30942 -379.30942 0.050951643 -0.41755068 0.072374804 0.4980308 -379.30942 0 1207900 -379.30942 -379.30942 -0.33857023 -0.18463634 -0.62796598 -0.20310837 -379.30942 0 1208000 -379.30942 -379.30942 0.024107955 0.026850279 0.027068316 0.01840527 -379.30942 0 1208076 -379.30942 -379.30942 7.6000691e-05 -0.00060196941 -4.7503008e-06 0.00083472179 -379.30942 0 Loop time of 5.44858 on 1 procs for 547 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 = -379.306327299 -379.309419137 -379.309419137 Force two-norm initial, final = 1.00156 9.22235e-07 Force max component initial, final = 0.833692 7.36789e-07 Final line search alpha, max atom move = 1 7.36789e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9903 | 3.9903 | 3.9903 | 0.0 | 73.24 Neigh | 0.7391 | 0.7391 | 0.7391 | 0.0 | 13.57 Comm | 0.25357 | 0.25357 | 0.25357 | 0.0 | 4.65 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.32 Other | | 0.4479 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208076 -379.40067 -379.40067 -169.12682 469.36413 -158.19824 -818.54633 -379.40067 0 1208100 -379.40271 -379.40271 -56.971865 -78.297312 -60.511522 -32.106762 -379.40271 0 1208200 -379.40303 -379.40303 7.4918177 0.83504908 5.8814026 15.759002 -379.40303 0 1208300 -379.40306 -379.40306 -4.9044004 -17.165798 5.0892882 -2.6366919 -379.40306 0 1208400 -379.40306 -379.40306 0.86895172 0.58263693 0.72822946 1.2959888 -379.40306 0 1208500 -379.40306 -379.40306 -0.015046019 -0.063267843 -0.16683523 0.18496502 -379.40306 0 1208536 -379.40306 -379.40306 -0.0012691336 -0.0081349946 -0.00079448235 0.0051220763 -379.40306 0 Loop time of 4.73394 on 1 procs for 460 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 = -379.400666116 -379.403057568 -379.403057568 Force two-norm initial, final = 0.876609 1.08433e-05 Force max component initial, final = 0.72227 7.1751e-06 Final line search alpha, max atom move = 1 7.1751e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2592 | 3.2592 | 3.2592 | 0.0 | 68.85 Neigh | 0.76136 | 0.76136 | 0.76136 | 0.0 | 16.08 Comm | 0.25961 | 0.25961 | 0.25961 | 0.0 | 5.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.36 Other | | 0.4363 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25223 ave 25223 max 25223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25223 Ave neighs/atom = 217.44 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208536 -379.47145 -379.47145 -124.32589 375.3686 -134.11421 -614.23206 -379.47145 0 1208600 -379.47279 -379.47279 30.500604 48.146092 15.784369 27.571352 -379.47279 0 1208700 -379.47284 -379.47284 -0.4487214 1.6030168 -6.263814 3.3146331 -379.47284 0 1208800 -379.47285 -379.47285 -0.38081229 -0.80025441 -0.47120676 0.12902429 -379.47285 0 1208900 -379.47285 -379.47285 3.8006676e-05 0.0048130464 -0.0090540731 0.0043550467 -379.47285 0 1209000 -379.47285 -379.47285 9.7453092e-06 1.4786058e-05 2.1590099e-05 -7.1402292e-06 -379.47285 0 1209100 -379.47285 -379.47285 -3.5944089e-08 -4.6563894e-08 -4.7034532e-08 -1.423384e-08 -379.47285 0 1209116 -379.47285 -379.47285 -1.1439743e-08 -4.1158139e-08 2.9001889e-08 -2.2162979e-08 -379.47285 0 Loop time of 5.28496 on 1 procs for 580 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 = -379.471449156 -379.472845213 -379.472845213 Force two-norm initial, final = 0.670695 4.9296e-11 Force max component initial, final = 0.541907 3.62996e-11 Final line search alpha, max atom move = 1 3.62996e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0929 | 4.0929 | 4.0929 | 0.0 | 77.44 Neigh | 0.4075 | 0.4075 | 0.4075 | 0.0 | 7.71 Comm | 0.25423 | 0.25423 | 0.25423 | 0.0 | 4.81 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.33 Other | | 0.5126 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 1209116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209116 -379.51066 -379.51066 -90.507196 236.44728 -115.57417 -392.39471 -379.51066 0 1209200 -379.51116 -379.51116 -41.764275 -38.214179 -53.171644 -33.907001 -379.51116 0 1209300 -379.51118 -379.51118 2.349108 0.91848108 0.37769247 5.7511504 -379.51118 0 1209400 -379.51118 -379.51118 0.05242295 0.51402296 0.72421502 -1.0809691 -379.51118 0 1209500 -379.51118 -379.51118 -0.15202173 -1.0133532 0.071251943 0.48603609 -379.51118 0 1209600 -379.51118 -379.51118 -0.014063149 -0.016446413 -0.012032179 -0.013710855 -379.51118 0 1209607 -379.51118 -379.51118 -0.0017794806 -0.0028985436 -0.0083050082 0.0058651101 -379.51118 0 Loop time of 4.66952 on 1 procs for 491 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 = -379.510657291 -379.511179777 -379.511179777 Force two-norm initial, final = 0.430184 2.27579e-05 Force max component initial, final = 0.346155 7.32641e-06 Final line search alpha, max atom move = 1 7.32641e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7944 | 3.7944 | 3.7944 | 0.0 | 81.26 Neigh | 0.4809 | 0.4809 | 0.4809 | 0.0 | 10.30 Comm | 0.14844 | 0.14844 | 0.14844 | 0.0 | 3.18 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.02 Other | | 0.2445 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1209607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209607 -379.51422 -379.51422 -4.2010671 97.568398 -81.102434 -29.069165 -379.51422 0 1209700 -379.5143 -379.5143 -0.75529049 1.9703144 5.932741 -10.168927 -379.5143 0 1209800 -379.5143 -379.5143 1.0853063 1.486701 2.138347 -0.36912911 -379.5143 0 1209900 -379.5143 -379.5143 -0.11524994 -0.087000006 0.040714657 -0.29946447 -379.5143 0 1210000 -379.5143 -379.5143 -0.0064770672 0.017615668 0.045108452 -0.082155322 -379.5143 0 1210100 -379.5143 -379.5143 -0.015840628 0.010644345 -0.015967062 -0.042199166 -379.5143 0 1210120 -379.5143 -379.5143 -0.00079730913 -0.0009864361 -0.0017441554 0.00033866406 -379.5143 0 Loop time of 4.49397 on 1 procs for 513 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.514220766 -379.514302308 -379.514302308 Force two-norm initial, final = 0.119687 2.09875e-06 Force max component initial, final = 0.0860645 1.53858e-06 Final line search alpha, max atom move = 1 1.53858e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7688 | 3.7688 | 3.7688 | 0.0 | 83.86 Neigh | 0.16221 | 0.16221 | 0.16221 | 0.0 | 3.61 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 2.66 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.02 Other | | 0.4423 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210120 -379.48132 -379.48132 83.286683 -73.672967 -24.321631 347.85465 -379.48132 0 1210200 -379.48171 -379.48171 -37.110507 -32.342069 -54.157895 -24.831559 -379.48171 0 1210300 -379.48172 -379.48172 0.69899748 -0.54734899 1.6440551 1.0002864 -379.48172 0 1210400 -379.48173 -379.48173 0.026519766 -0.07570231 0.45356148 -0.29829987 -379.48173 0 1210500 -379.48173 -379.48173 0.00075865612 -0.0082337391 0.0071918131 0.0033178943 -379.48173 0 1210600 -379.48173 -379.48173 2.2287257e-07 4.2259743e-07 -7.0868503e-09 2.5310712e-07 -379.48173 0 1210700 -379.48173 -379.48173 8.1416767e-09 2.4083163e-09 1.4669514e-08 7.3472002e-09 -379.48173 0 1210800 -379.48173 -379.48173 -1.5575063e-09 -6.4166171e-09 -3.5781951e-09 5.3222935e-09 -379.48173 0 1210844 -379.48173 -379.48173 7.1038616e-09 2.4048043e-08 -7.9734784e-09 5.2370203e-09 -379.48173 0 Loop time of 6.4544 on 1 procs for 724 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 = -379.481320588 -379.481725107 -379.481725107 Force two-norm initial, final = 0.327387 2.30756e-11 Force max component initial, final = 0.306839 2.1216e-11 Final line search alpha, max atom move = 1 2.1216e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2785 | 5.2785 | 5.2785 | 0.0 | 81.78 Neigh | 0.27365 | 0.27365 | 0.27365 | 0.0 | 4.24 Comm | 0.29554 | 0.29554 | 0.29554 | 0.0 | 4.58 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.038113 | 0.038113 | 0.038113 | 0.0 | 0.59 Other | | 0.5684 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1210844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210844 -379.41472 -379.41472 121.00212 -261.94182 19.956981 604.9912 -379.41472 0 1210900 -379.41593 -379.41593 0.89832928 4.0821658 7.2259403 -8.6131183 -379.41593 0 1211000 -379.41598 -379.41598 -10.995347 -9.6989358 -7.966291 -15.320814 -379.41598 0 1211100 -379.41599 -379.41599 0.78390604 0.7050221 0.95761481 0.68908119 -379.41599 0 1211200 -379.41599 -379.41599 -0.025047172 0.015786817 0.045004121 -0.13593246 -379.41599 0 1211300 -379.41599 -379.41599 0.012957498 -0.011191762 0.040092205 0.0099720518 -379.41599 0 1211344 -379.41599 -379.41599 0.0067355059 0.021801198 -0.0061091115 0.0045144312 -379.41599 0 Loop time of 4.78282 on 1 procs for 500 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 = -379.414718549 -379.415985071 -379.415985071 Force two-norm initial, final = 0.608078 3.08126e-05 Force max component initial, final = 0.533711 1.92377e-05 Final line search alpha, max atom move = 1 1.92377e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8247 | 3.8247 | 3.8247 | 0.0 | 79.97 Neigh | 0.47235 | 0.47235 | 0.47235 | 0.0 | 9.88 Comm | 0.17195 | 0.17195 | 0.17195 | 0.0 | 3.60 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.02 Other | | 0.3125 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211344 -379.32054 -379.32054 292.84613 -346.77257 120.27507 1105.0359 -379.32054 0 1211400 -379.32353 -379.32353 -19.978731 -25.706202 -1.3578331 -32.872158 -379.32353 0 1211500 -379.32367 -379.32367 -2.4430389 7.6541835 -4.9978824 -9.9854179 -379.32367 0 1211600 -379.32368 -379.32368 0.32397963 0.57656291 -0.94479868 1.3401747 -379.32368 0 1211700 -379.32368 -379.32368 0.19150927 0.97236786 -0.39306181 -0.0047782241 -379.32368 0 1211800 -379.32368 -379.32368 -0.0038475049 -0.055612849 0.016662034 0.027408301 -379.32368 0 1211900 -379.32368 -379.32368 0.0052884776 0.013344569 -0.011826953 0.014347816 -379.32368 0 1211992 -379.32368 -379.32368 -0.00021269527 0.00066294326 -2.4784961e-05 -0.0012762441 -379.32368 0 Loop time of 6.11877 on 1 procs for 648 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 = -379.320536368 -379.323678685 -379.323678685 Force two-norm initial, final = 1.05966 1.93896e-06 Force max component initial, final = 0.974937 1.12583e-06 Final line search alpha, max atom move = 1 1.12583e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9139 | 4.9139 | 4.9139 | 0.0 | 80.31 Neigh | 0.45425 | 0.45425 | 0.45425 | 0.0 | 7.42 Comm | 0.28664 | 0.28664 | 0.28664 | 0.0 | 4.68 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.03408 | 0.03408 | 0.03408 | 0.0 | 0.56 Other | | 0.4297 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 1211992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211992 -379.21001 -379.21001 327.63109 -382.00237 88.045435 1276.8502 -379.21001 0 1212000 -379.21265 -379.21265 -201.31458 -214.55097 -287.47951 -101.91324 -379.21265 0 1212100 -379.21415 -379.21415 -2.7024453 -7.6862425 -1.5894635 1.1683699 -379.21415 0 1212200 -379.21421 -379.21421 0.0022492979 0.12589516 -0.24320476 0.12405749 -379.21421 0 1212300 -379.21421 -379.21421 0.32881199 0.14402625 0.086486755 0.75592297 -379.21421 0 1212400 -379.21421 -379.21421 0.057363049 0.00059588937 0.031953489 0.13953977 -379.21421 0 1212500 -379.21421 -379.21421 -0.00031453937 -0.00046215634 -0.0017900779 0.0013086161 -379.21421 0 1212586 -379.21421 -379.21421 -0.00025411643 -0.00033097655 -0.00024430321 -0.00018706952 -379.21421 0 Loop time of 5.538 on 1 procs for 594 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 = -379.210007272 -379.214208794 -379.214208794 Force two-norm initial, final = 1.21814 4.00187e-07 Force max component initial, final = 1.12679 2.92226e-07 Final line search alpha, max atom move = 1 2.92226e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1022 | 4.1022 | 4.1022 | 0.0 | 74.07 Neigh | 0.50797 | 0.50797 | 0.50797 | 0.0 | 9.17 Comm | 0.20429 | 0.20429 | 0.20429 | 0.0 | 3.69 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.017575 | 0.017575 | 0.017575 | 0.0 | 0.32 Other | | 0.7057 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 1212586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212586 -379.09262 -379.09262 272.3026 -456.06037 104.16205 1168.8061 -379.09262 0 1212600 -379.09595 -379.09595 6.692645 -32.050145 51.705739 0.42234182 -379.09595 0 1212700 -379.09673 -379.09673 2.770818 -8.1785694 -16.596284 33.087307 -379.09673 0 1212800 -379.0968 -379.0968 1.7768665 -0.85257713 2.0030116 4.180165 -379.0968 0 1212900 -379.0968 -379.0968 0.37227135 0.63846901 -1.2239154 1.7022605 -379.0968 0 1213000 -379.0968 -379.0968 -0.024364844 -0.074135858 0.022522606 -0.02148128 -379.0968 0 1213100 -379.0968 -379.0968 -0.0080332118 -0.010039644 -0.0070272258 -0.0070327652 -379.0968 0 1213200 -379.0968 -379.0968 -2.4663979e-05 -0.0002508359 0.00023352889 -5.668492e-05 -379.0968 0 1213300 -379.0968 -379.0968 3.3883093e-07 -4.1834902e-07 2.9137504e-06 -1.4789086e-06 -379.0968 0 1213384 -379.0968 -379.0968 -2.3413001e-08 -1.6211839e-08 4.5398072e-08 -9.9425234e-08 -379.0968 0 Loop time of 7.6083 on 1 procs for 798 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 = -379.092621311 -379.09680034 -379.09680034 Force two-norm initial, final = 1.15748 9.82902e-11 Force max component initial, final = 1.03171 8.77502e-11 Final line search alpha, max atom move = 1 8.77502e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9058 | 5.9058 | 5.9058 | 0.0 | 77.62 Neigh | 0.79342 | 0.79342 | 0.79342 | 0.0 | 10.43 Comm | 0.32531 | 0.32531 | 0.32531 | 0.0 | 4.28 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.02 Other | | 0.5817 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 167 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213384 -379.1654 -379.1654 -129.38381 13.501076 228.37502 -630.02753 -379.1654 0 1213400 -379.16645 -379.16645 43.053198 20.571461 30.581537 78.006594 -379.16645 0 1213500 -379.1667 -379.1667 -7.0549744 -15.355698 -18.325329 12.516104 -379.1667 0 1213600 -379.16671 -379.16671 0.3670271 -1.0971372 -0.33372009 2.5319386 -379.16671 0 1213700 -379.16671 -379.16671 -0.029655838 0.40365306 -1.103762 0.6111414 -379.16671 0 1213800 -379.16671 -379.16671 -0.0046697538 -0.020564008 0.014569711 -0.0080149645 -379.16671 0 1213900 -379.16671 -379.16671 -0.0023533784 -0.003702339 -0.0010666467 -0.0022911495 -379.16671 0 1214000 -379.16671 -379.16671 -3.1492582e-06 -3.757566e-06 -4.6792787e-06 -1.0109298e-06 -379.16671 0 1214014 -379.16671 -379.16671 -5.1346853e-06 -1.0658616e-05 -1.79974e-06 -2.9456996e-06 -379.16671 0 Loop time of 5.68634 on 1 procs for 630 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 = -379.165395565 -379.166713045 -379.166713045 Force two-norm initial, final = 0.618274 1.11103e-08 Force max component initial, final = 0.556257 9.40955e-09 Final line search alpha, max atom move = 1 9.40955e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3652 | 4.3652 | 4.3652 | 0.0 | 76.77 Neigh | 0.33782 | 0.33782 | 0.33782 | 0.0 | 5.94 Comm | 0.18726 | 0.18726 | 0.18726 | 0.0 | 3.29 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.02 Other | | 0.7944 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 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 : 1214014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214014 -379.05251 -379.05251 188.49169 -470.25329 164.20196 871.52639 -379.05251 0 1214100 -379.05584 -379.05584 -5.6933891 8.2332059 20.408317 -45.72169 -379.05584 0 1214200 -379.05594 -379.05594 -2.7859758 -1.0289558 -7.9627121 0.63374046 -379.05594 0 1214300 -379.05594 -379.05594 2.316216 1.96341 5.3195485 -0.33431039 -379.05594 0 1214400 -379.05594 -379.05594 -0.0061001761 0.040695701 -0.15391515 0.094918925 -379.05594 0 1214500 -379.05594 -379.05594 -0.0079280494 -0.055955455 0.0060702456 0.026101062 -379.05594 0 1214600 -379.05594 -379.05594 0.00027405311 0.00035072491 -0.00068152497 0.0011529594 -379.05594 0 1214700 -379.05594 -379.05594 0.0031095422 0.0033692637 0.0025293275 0.0034300354 -379.05594 0 1214800 -379.05594 -379.05594 2.6338915e-08 -1.9040054e-08 8.160449e-08 1.6452309e-08 -379.05594 0 1214900 -379.05594 -379.05594 -2.0494768e-09 -2.9290831e-09 1.1274598e-08 -1.4493945e-08 -379.05594 0 1214957 -379.05594 -379.05594 3.846615e-10 1.3805599e-09 -1.6427776e-10 -6.2297657e-11 -379.05594 0 Loop time of 8.64449 on 1 procs for 943 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 = -379.052509942 -379.055942373 -379.055942373 Force two-norm initial, final = 0.935099 3.16444e-12 Force max component initial, final = 0.769389 1.21932e-12 Final line search alpha, max atom move = 1 1.21932e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.971 | 6.971 | 6.971 | 0.0 | 80.64 Neigh | 0.53475 | 0.53475 | 0.53475 | 0.0 | 6.19 Comm | 0.41097 | 0.41097 | 0.41097 | 0.0 | 4.75 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.01837 | 0.01837 | 0.01837 | 0.0 | 0.21 Other | | 0.709 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 128 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 : 1214957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214957 -378.9469 -378.9469 109.95925 -571.57117 92.382066 809.06687 -378.9469 0 1215000 -378.94952 -378.94952 57.238072 107.02334 27.912368 36.778505 -378.94952 0 1215100 -378.94966 -378.94966 12.487932 45.044803 -26.32106 18.740054 -378.94966 0 1215200 -378.94968 -378.94968 2.2026384 4.9576687 3.6219787 -1.9717323 -378.94968 0 1215300 -378.94968 -378.94968 -1.4419846 -4.1786599 -0.22314968 0.075855681 -378.94968 0 1215400 -378.94968 -378.94968 0.058973733 0.11102928 0.00033733106 0.065554588 -378.94968 0 1215500 -378.94968 -378.94968 -0.0027589319 -0.0178252 0.049218098 -0.039669693 -378.94968 0 1215600 -378.94968 -378.94968 0.015529119 0.050013563 0.031491297 -0.034917503 -378.94968 0 1215700 -378.94968 -378.94968 -0.00060102388 0.0068725623 0.041631177 -0.05030681 -378.94968 0 1215800 -378.94968 -378.94968 -0.0075996887 0.0043587176 -0.0059656288 -0.021192155 -378.94968 0 1215900 -378.94968 -378.94968 -0.0042793822 -0.0047201883 -0.0082969632 0.00017900492 -378.94968 0 1216000 -378.94968 -378.94968 4.5179302e-05 -0.0051363036 0.00027620914 0.0049956323 -378.94968 0 1216048 -378.94968 -378.94968 -2.5548114e-08 -0.002596911 0.002129839 0.00046699534 -378.94968 0 Loop time of 9.8992 on 1 procs for 1091 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 = -378.946896281 -378.949681208 -378.949681208 Force two-norm initial, final = 0.921607 3.52214e-06 Force max component initial, final = 0.714408 2.29396e-06 Final line search alpha, max atom move = 1 2.29396e-06 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8384 | 7.8384 | 7.8384 | 0.0 | 79.18 Neigh | 0.45947 | 0.45947 | 0.45947 | 0.0 | 4.64 Comm | 0.54833 | 0.54833 | 0.54833 | 0.0 | 5.54 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.02 Other | | 1.05 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216048 -378.85165 -378.85165 162.52342 -500.11476 81.858755 905.82625 -378.85165 0 1216100 -378.85416 -378.85416 1.2502595 -9.9514837 10.703829 2.9984329 -378.85416 0 1216200 -378.85442 -378.85442 1.2471436 -0.32466099 11.113095 -7.047003 -378.85442 0 1216300 -378.85443 -378.85443 -1.7097443 -2.8223112 -1.7164569 -0.59046477 -378.85443 0 1216400 -378.85443 -378.85443 0.29275254 0.50614988 0.48615219 -0.11404445 -378.85443 0 1216500 -378.85443 -378.85443 -0.02770308 0.13175687 0.41515078 -0.63001689 -378.85443 0 1216600 -378.85443 -378.85443 0.37303973 0.60897226 0.50923542 0.00091149925 -378.85443 0 1216700 -378.85443 -378.85443 0.18783593 0.32794745 0.3703726 -0.13481227 -378.85443 0 1216800 -378.85443 -378.85443 0.024549198 0.055151262 0.011935377 0.0065609541 -378.85443 0 1216814 -378.85443 -378.85443 0.022392514 0.029992884 0.0038897396 0.033294917 -378.85443 0 Loop time of 6.97235 on 1 procs for 766 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.851649497 -378.854427495 -378.854427495 Force two-norm initial, final = 0.951361 5.68624e-05 Force max component initial, final = 0.79995 2.93991e-05 Final line search alpha, max atom move = 1 2.93991e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9642 | 5.9642 | 5.9642 | 0.0 | 85.54 Neigh | 0.47749 | 0.47749 | 0.47749 | 0.0 | 6.85 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 1.88 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 0.03 Other | | 0.3968 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1216814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216814 -378.77359 -378.77359 202.04615 -290.6251 118.40324 778.36032 -378.77359 0 1216900 -378.77562 -378.77562 12.227739 23.333873 18.445053 -5.0957098 -378.77562 0 1217000 -378.77566 -378.77566 2.3596262 5.6574517 1.701324 -0.27989724 -378.77566 0 1217100 -378.77566 -378.77566 -0.39929678 0.77812423 -1.8955796 -0.080434931 -378.77566 0 1217200 -378.77566 -378.77566 -0.064508467 -0.27133419 0.15139952 -0.073590735 -378.77566 0 1217260 -378.77566 -378.77566 0.0028576865 0.0028018993 0.0033198961 0.002451264 -378.77566 0 Loop time of 4.24033 on 1 procs for 446 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.77359115 -378.77566279 -378.77566279 Force two-norm initial, final = 0.772519 5.41438e-06 Force max component initial, final = 0.687526 2.93291e-06 Final line search alpha, max atom move = 1 2.93291e-06 Iterations, force evaluations = 446 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4478 | 3.4478 | 3.4478 | 0.0 | 81.31 Neigh | 0.37142 | 0.37142 | 0.37142 | 0.0 | 8.76 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 3.11 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.02 Other | | 0.288 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1217260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217260 -378.71422 -378.71422 47.920073 -320.47723 80.504288 383.73316 -378.71422 0 1217300 -378.71501 -378.71501 -17.432491 -6.0920844 -20.36844 -25.836948 -378.71501 0 1217400 -378.71507 -378.71507 -1.9531984 -1.524514 -1.6008474 -2.7342337 -378.71507 0 1217500 -378.71507 -378.71507 0.05786933 -0.49798857 0.18199524 0.48960132 -378.71507 0 1217600 -378.71507 -378.71507 0.0018329132 0.012274211 0.021602561 -0.028378032 -378.71507 0 1217700 -378.71507 -378.71507 0.0017323622 0.0017787472 0.0018962453 0.0015220942 -378.71507 0 1217800 -378.71507 -378.71507 4.0966934e-08 2.0361846e-08 4.4378178e-08 5.8160777e-08 -378.71507 0 1217900 -378.71507 -378.71507 -3.8391457e-08 -5.8644526e-08 -3.2685103e-08 -2.3844743e-08 -378.71507 0 1217922 -378.71507 -378.71507 9.668039e-10 2.5333493e-09 -2.5450449e-09 2.9121073e-09 -378.71507 0 Loop time of 5.92256 on 1 procs for 662 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 = -378.714216912 -378.715069031 -378.715069031 Force two-norm initial, final = 0.473398 7.85822e-12 Force max component initial, final = 0.339025 2.57267e-12 Final line search alpha, max atom move = 1 2.57267e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1655 | 5.1655 | 5.1655 | 0.0 | 87.22 Neigh | 0.3528 | 0.3528 | 0.3528 | 0.0 | 5.96 Comm | 0.073691 | 0.073691 | 0.073691 | 0.0 | 1.24 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.02 Other | | 0.3289 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1217922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217922 -378.67438 -378.67438 56.809166 -196.49484 56.02065 310.90169 -378.67438 0 1218000 -378.67475 -378.67475 0.17409701 -3.7875626 7.7439432 -3.4340896 -378.67475 0 1218100 -378.67476 -378.67476 1.6293457 2.384783 2.2982485 0.20500563 -378.67476 0 1218200 -378.67476 -378.67476 -0.1553817 -0.078196009 -1.1260941 0.73814504 -378.67476 0 1218300 -378.67476 -378.67476 0.2879077 0.25250181 0.36637882 0.24484248 -378.67476 0 1218335 -378.67476 -378.67476 -0.0026095854 0.0084523404 -0.012505093 -0.0037760033 -378.67476 0 Loop time of 3.79387 on 1 procs for 413 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 = -378.674382897 -378.674759414 -378.674759414 Force two-norm initial, final = 0.345151 1.58141e-05 Force max component initial, final = 0.2747 1.10492e-05 Final line search alpha, max atom move = 1 1.10492e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8598 | 2.8598 | 2.8598 | 0.0 | 75.38 Neigh | 0.24015 | 0.24015 | 0.24015 | 0.0 | 6.33 Comm | 0.14135 | 0.14135 | 0.14135 | 0.0 | 3.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.050119 | 0.050119 | 0.050119 | 0.0 | 1.32 Other | | 0.5023 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1218335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218335 -378.65596 -378.65596 15.780587 -104.16457 -3.4859353 154.99227 -378.65596 0 1218400 -378.65604 -378.65604 7.9393478 12.081812 15.333687 -3.5974555 -378.65604 0 1218500 -378.65604 -378.65604 -0.33162497 -0.35459815 -0.4854735 -0.15480325 -378.65604 0 1218600 -378.65604 -378.65604 -0.16840246 -0.16755735 -0.21692173 -0.1207283 -378.65604 0 1218700 -378.65604 -378.65604 -0.0079330796 -0.08979596 -0.17160631 0.23760303 -378.65604 0 1218800 -378.65604 -378.65604 -0.00017846593 0.003393265 0.0025256687 -0.0064543314 -378.65604 0 1218836 -378.65604 -378.65604 0.00064768888 0.0049305549 0.0026801013 -0.0056675895 -378.65604 0 Loop time of 4.34528 on 1 procs for 501 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 = -378.655957855 -378.656042051 -378.656042051 Force two-norm initial, final = 0.171252 7.17157e-06 Force max component initial, final = 0.136953 5.00778e-06 Final line search alpha, max atom move = 1 5.00778e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9518 | 3.9518 | 3.9518 | 0.0 | 90.95 Neigh | 0.087895 | 0.087895 | 0.087895 | 0.0 | 2.02 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 2.95 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.03 Other | | 0.1762 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 1218836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218836 -378.66059 -378.66059 -29.637429 -4.8695085 24.363781 -108.40656 -378.66059 0 1218900 -378.66063 -378.66063 4.1072521 7.6627671 1.6037025 3.0552868 -378.66063 0 1219000 -378.66064 -378.66064 2.5904092 3.8566753 2.5872018 1.3273503 -378.66064 0 1219100 -378.66064 -378.66064 -1.4332245 -0.70789204 -1.6513952 -1.9403863 -378.66064 0 1219200 -378.66064 -378.66064 0.023297058 -0.0093973006 -0.258408 0.33769648 -378.66064 0 1219289 -378.66064 -378.66064 0.053093695 0.10288256 -0.04152314 0.097921664 -378.66064 0 Loop time of 3.97546 on 1 procs for 453 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 = -378.660590548 -378.660637622 -378.660637622 Force two-norm initial, final = 0.102196 0.000134478 Force max component initial, final = 0.095791 9.09081e-05 Final line search alpha, max atom move = 1 9.09081e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3398 | 3.3398 | 3.3398 | 0.0 | 84.01 Neigh | 0.17617 | 0.17617 | 0.17617 | 0.0 | 4.43 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 2.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.3489 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1219289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219289 -378.68845 -378.68845 -98.997729 75.995107 -37.952078 -335.03622 -378.68845 0 1219300 -378.68864 -378.68864 58.944148 163.85502 -116.74142 129.71884 -378.68864 0 1219400 -378.68874 -378.68874 2.2188496 4.3346281 -0.70368805 3.0256088 -378.68874 0 1219500 -378.68874 -378.68874 0.19588387 0.24793673 0.23517694 0.10453794 -378.68874 0 1219600 -378.68874 -378.68874 0.1370679 -0.27245681 0.38446369 0.29919681 -378.68874 0 1219700 -378.68874 -378.68874 0.012904238 0.012461427 0.021011051 0.0052402377 -378.68874 0 1219800 -378.68874 -378.68874 2.0367381e-05 2.1303713e-05 -4.9737376e-05 8.9535805e-05 -378.68874 0 1219900 -378.68874 -378.68874 6.9248792e-07 4.8783068e-07 7.7319932e-07 8.1643377e-07 -378.68874 0 1220000 -378.68874 -378.68874 -2.3721941e-08 -2.4008013e-08 -2.6278642e-08 -2.0879168e-08 -378.68874 0 1220033 -378.68874 -378.68874 -3.8524625e-09 -5.5536638e-09 -1.0728943e-09 -4.9308295e-09 -378.68874 0 Loop time of 6.5787 on 1 procs for 744 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 = -378.688447059 -378.688744604 -378.688744604 Force two-norm initial, final = 0.316535 7.81717e-12 Force max component initial, final = 0.296039 4.90666e-12 Final line search alpha, max atom move = 1 4.90666e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6424 | 5.6424 | 5.6424 | 0.0 | 85.77 Neigh | 0.22917 | 0.22917 | 0.22917 | 0.0 | 3.48 Comm | 0.19213 | 0.19213 | 0.19213 | 0.0 | 2.92 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.27 Other | | 0.4969 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 1220033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220033 -378.73808 -378.73808 -45.66 314.79829 -30.240191 -421.5381 -378.73808 0 1220100 -378.73874 -378.73874 6.4619275 2.3541595 14.590742 2.4408812 -378.73874 0 1220200 -378.73877 -378.73877 1.5284324 4.9827766 -3.7287263 3.3312469 -378.73877 0 1220300 -378.73877 -378.73877 0.19340543 0.17167834 0.19160528 0.21693268 -378.73877 0 1220400 -378.73877 -378.73877 0.0061871996 0.052868919 -0.0093157628 -0.024991557 -378.73877 0 1220500 -378.73877 -378.73877 6.1303224e-07 1.9633213e-05 -2.3306236e-05 5.5121199e-06 -378.73877 0 1220600 -378.73877 -378.73877 1.057553e-08 2.3070188e-08 6.0478338e-08 -5.1821936e-08 -378.73877 0 1220670 -378.73877 -378.73877 4.7797186e-08 8.0347792e-08 -3.5783184e-08 9.882695e-08 -378.73877 0 Loop time of 5.74532 on 1 procs for 637 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.738076502 -378.738766146 -378.738766146 Force two-norm initial, final = 0.483648 1.17847e-10 Force max component initial, final = 0.37244 8.73213e-11 Final line search alpha, max atom move = 1 8.73213e-11 Iterations, force evaluations = 637 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6617 | 4.6617 | 4.6617 | 0.0 | 81.14 Neigh | 0.32383 | 0.32383 | 0.32383 | 0.0 | 5.64 Comm | 0.25447 | 0.25447 | 0.25447 | 0.0 | 4.43 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.02 Other | | 0.5037 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220670 -378.80735 -378.80735 -105.89977 350.8893 -56.148219 -612.44039 -378.80735 0 1220700 -378.8085 -378.8085 -24.381075 1.2287893 -63.933442 -10.438571 -378.8085 0 1220800 -378.80864 -378.80864 14.190299 23.39543 11.561997 7.6134692 -378.80864 0 1220900 -378.80865 -378.80865 0.17731856 -1.3380169 -0.31658402 2.1865566 -378.80865 0 1221000 -378.80865 -378.80865 -0.15964074 0.53892236 -0.032286317 -0.98555828 -378.80865 0 1221100 -378.80865 -378.80865 0.0018645818 -0.0022184952 0.0018632548 0.0059489858 -378.80865 0 1221107 -378.80865 -378.80865 -0.0044003882 -0.0051605865 -0.0045179791 -0.0035225991 -378.80865 0 Loop time of 4.12146 on 1 procs for 437 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 = -378.807350547 -378.808646356 -378.808646356 Force two-norm initial, final = 0.652033 9.0447e-06 Force max component initial, final = 0.541057 4.55793e-06 Final line search alpha, max atom move = 1 4.55793e-06 Iterations, force evaluations = 437 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5546 | 3.5546 | 3.5546 | 0.0 | 86.25 Neigh | 0.32057 | 0.32057 | 0.32057 | 0.0 | 7.78 Comm | 0.078977 | 0.078977 | 0.078977 | 0.0 | 1.92 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.02 Other | | 0.1662 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 1221107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221107 -378.89562 -378.89562 -214.01444 342.03224 -103.65973 -880.41582 -378.89562 0 1221200 -378.89796 -378.89796 11.742691 16.808557 4.4523702 13.967147 -378.89796 0 1221300 -378.898 -378.898 -1.6565608 -4.2327412 -3.859098 3.1221567 -378.898 0 1221400 -378.898 -378.898 0.29684373 1.3693362 1.4575123 -1.9363173 -378.898 0 1221500 -378.898 -378.898 0.08836615 0.12956044 -0.3677358 0.50327381 -378.898 0 1221600 -378.898 -378.898 0.2689627 0.51768274 0.54757297 -0.25836761 -378.898 0 1221700 -378.898 -378.898 0.1476291 0.14739553 0.066391869 0.22909991 -378.898 0 1221800 -378.898 -378.898 0.038287351 -0.027907347 0.055863184 0.086906217 -378.898 0 1221887 -378.898 -378.898 -0.0047121225 -0.012801284 -0.0089787191 0.0076436358 -378.898 0 Loop time of 7.1122 on 1 procs for 780 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 = -378.895620024 -378.898002774 -378.898002774 Force two-norm initial, final = 0.871501 1.54452e-05 Force max component initial, final = 0.777713 1.1304e-05 Final line search alpha, max atom move = 1 1.1304e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8804 | 5.8804 | 5.8804 | 0.0 | 82.68 Neigh | 0.44932 | 0.44932 | 0.44932 | 0.0 | 6.32 Comm | 0.24531 | 0.24531 | 0.24531 | 0.0 | 3.45 Output | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.23 Modify | 0.0017302 | 0.0017302 | 0.0017302 | 0.0 | 0.02 Other | | 0.5188 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 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 : 1221887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221887 -378.99937 -378.99937 -265.98864 411.53797 -159.00044 -1050.5035 -378.99937 0 1221900 -379.00154 -379.00154 -177.65656 -265.50496 32.306397 -299.77111 -379.00154 0 1222000 -379.00249 -379.00249 -18.938616 4.5664594 -5.6857619 -55.696544 -379.00249 0 1222100 -379.0026 -379.0026 -7.817785 -0.69116636 0.34200266 -23.104191 -379.0026 0 1222200 -379.0026 -379.0026 0.11677497 -0.72830689 0.38937957 0.68925222 -379.0026 0 1222300 -379.0026 -379.0026 -0.022627626 0.077037684 0.80223658 -0.94715714 -379.0026 0 1222400 -379.0026 -379.0026 0.080814535 0.14146167 0.12863129 -0.027649348 -379.0026 0 1222500 -379.0026 -379.0026 0.02188985 0.010436537 0.0070181716 0.048214842 -379.0026 0 1222517 -379.0026 -379.0026 -0.017831772 0.017304185 0.0035911706 -0.074390671 -379.0026 0 Loop time of 7.32106 on 1 procs for 630 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.999369125 -379.00260291 -379.00260291 Force two-norm initial, final = 1.04166 6.95075e-05 Force max component initial, final = 0.927777 6.57066e-05 Final line search alpha, max atom move = 1 6.57066e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6608 | 4.6608 | 4.6608 | 0.0 | 63.66 Neigh | 1.7269 | 1.7269 | 1.7269 | 0.0 | 23.59 Comm | 0.43388 | 0.43388 | 0.43388 | 0.0 | 5.93 Output | 0.016586 | 0.016586 | 0.016586 | 0.0 | 0.23 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.02 Other | | 0.4815 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 398 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222517 -379.11173 -379.11173 -231.77079 469.9189 -154.55028 -1010.681 -379.11173 0 1222600 -379.11552 -379.11552 -26.893494 -20.124439 -22.487092 -38.06895 -379.11552 0 1222700 -379.1156 -379.1156 10.204298 17.770835 12.586532 0.25552867 -379.1156 0 1222800 -379.11561 -379.11561 -0.1937369 1.3785494 -0.75438274 -1.2053773 -379.11561 0 1222900 -379.11561 -379.11561 0.08231431 0.07334256 0.07801451 0.095585859 -379.11561 0 1223000 -379.11561 -379.11561 3.3489999e-06 -3.835006e-05 3.6354848e-05 1.2042212e-05 -379.11561 0 1223100 -379.11561 -379.11561 6.4066976e-08 3.1577064e-07 -4.3702527e-08 -7.9867183e-08 -379.11561 0 1223200 -379.11561 -379.11561 -2.8636951e-08 -3.650675e-08 -7.3236116e-08 2.3832012e-08 -379.11561 0 1223300 -379.11561 -379.11561 4.3396976e-09 1.0822809e-09 1.7928541e-09 1.0143958e-08 -379.11561 0 1223399 -379.11561 -379.11561 5.1711362e-09 6.1140383e-09 1.5011999e-08 -5.6126291e-09 -379.11561 0 Loop time of 8.34256 on 1 procs for 882 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 = -379.111726112 -379.115606604 -379.115606604 Force two-norm initial, final = 1.03345 1.73329e-11 Force max component initial, final = 0.892392 1.3253e-11 Final line search alpha, max atom move = 1 1.3253e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6577 | 6.6577 | 6.6577 | 0.0 | 79.80 Neigh | 0.75394 | 0.75394 | 0.75394 | 0.0 | 9.04 Comm | 0.31221 | 0.31221 | 0.31221 | 0.0 | 3.74 Output | 0.01661 | 0.01661 | 0.01661 | 0.0 | 0.20 Modify | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 0.02 Other | | 0.6003 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223399 -379.22637 -379.22637 -233.43962 469.50396 -157.4822 -1012.3406 -379.22637 0 1223400 -379.22665 -379.22665 217.56763 192.84983 129.51547 330.33759 -379.22665 0 1223500 -379.23028 -379.23028 26.050273 31.783172 37.063783 9.3038629 -379.23028 0 1223600 -379.23034 -379.23034 0.88494678 0.63685607 1.2722094 0.74577492 -379.23034 0 1223700 -379.23034 -379.23034 -3.2217902 -2.7087627 -3.2470907 -3.7095172 -379.23034 0 1223800 -379.23034 -379.23034 0.017659027 0.034264335 0.022393377 -0.0036806294 -379.23034 0 1223900 -379.23034 -379.23034 7.6549781e-05 0.00014937 0.00012258453 -4.2305182e-05 -379.23034 0 1224000 -379.23034 -379.23034 2.1752662e-06 4.391607e-06 -9.9913992e-07 3.1333316e-06 -379.23034 0 1224033 -379.23034 -379.23034 3.8392387e-08 1.1381629e-08 6.4449527e-08 3.9346007e-08 -379.23034 0 Loop time of 6.27146 on 1 procs for 634 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 = -379.226368797 -379.230344095 -379.230344095 Force two-norm initial, final = 1.03541 7.01689e-11 Force max component initial, final = 0.893619 5.68834e-11 Final line search alpha, max atom move = 1 5.68834e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8513 | 4.8513 | 4.8513 | 0.0 | 77.35 Neigh | 0.86404 | 0.86404 | 0.86404 | 0.0 | 13.78 Comm | 0.23505 | 0.23505 | 0.23505 | 0.0 | 3.75 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.35 Other | | 0.2991 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 178 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224033 -379.33386 -379.33386 -193.68175 495.64065 -144.00866 -932.67724 -379.33386 0 1224100 -379.33672 -379.33672 54.031012 93.440758 68.922774 -0.27049429 -379.33672 0 1224200 -379.33688 -379.33688 -8.3864158 -2.8285461 -5.8746837 -16.456018 -379.33688 0 1224300 -379.3369 -379.3369 -1.5083738 -2.0243984 -0.51257631 -1.9881466 -379.3369 0 1224400 -379.3369 -379.3369 0.19918693 1.9933713 -0.037300746 -1.3585097 -379.3369 0 1224465 -379.3369 -379.3369 -0.0017521171 -0.010877797 0.013324049 -0.0077026036 -379.3369 0 Loop time of 5.00624 on 1 procs for 432 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 = -379.33386398 -379.336899704 -379.336899704 Force two-norm initial, final = 0.977822 1.93154e-05 Force max component initial, final = 0.823081 1.17579e-05 Final line search alpha, max atom move = 1 1.17579e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1832 | 3.1832 | 3.1832 | 0.0 | 63.58 Neigh | 1.2191 | 1.2191 | 1.2191 | 0.0 | 24.35 Comm | 0.28371 | 0.28371 | 0.28371 | 0.0 | 5.67 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.02 Other | | 0.319 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 266 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224465 -379.42311 -379.42311 -158.73228 422.39852 -124.22212 -774.37324 -379.42311 0 1224500 -379.42499 -379.42499 154.52205 201.17372 174.39724 87.995186 -379.42499 0 1224600 -379.42525 -379.42525 -3.7386458 -3.8419727 -3.8089853 -3.5649795 -379.42525 0 1224700 -379.42526 -379.42526 -0.091986278 0.044168825 -0.0050864428 -0.31504122 -379.42526 0 1224800 -379.42526 -379.42526 -0.083529709 -0.14834038 0.5096678 -0.61191655 -379.42526 0 1224900 -379.42526 -379.42526 0.024968992 0.0071459346 -0.0384125 0.10617354 -379.42526 0 1225000 -379.42526 -379.42526 4.3142174e-05 -0.00019850537 0.0004287023 -0.00010077041 -379.42526 0 1225100 -379.42526 -379.42526 2.9539232e-06 -8.2823013e-06 -2.565213e-05 4.2796201e-05 -379.42526 0 1225200 -379.42526 -379.42526 1.0303549e-07 3.8688477e-07 -1.5579813e-07 7.8019816e-08 -379.42526 0 1225276 -379.42526 -379.42526 8.8546771e-09 7.3805248e-09 1.7674813e-08 1.5086938e-09 -379.42526 0 Loop time of 7.7722 on 1 procs for 811 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 = -379.423105961 -379.425261185 -379.425261185 Force two-norm initial, final = 0.817425 1.84884e-11 Force max component initial, final = 0.683262 1.55949e-11 Final line search alpha, max atom move = 1 1.55949e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1043 | 6.1043 | 6.1043 | 0.0 | 78.54 Neigh | 0.76735 | 0.76735 | 0.76735 | 0.0 | 9.87 Comm | 0.3017 | 0.3017 | 0.3017 | 0.0 | 3.88 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.018056 | 0.018056 | 0.018056 | 0.0 | 0.23 Other | | 0.5805 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 161 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225276 -379.48513 -379.48513 -107.72418 310.26113 -93.266412 -540.16724 -379.48513 0 1225300 -379.48606 -379.48606 -45.703969 -26.310195 -118.69331 7.8915953 -379.48606 0 1225400 -379.48621 -379.48621 1.6785112 2.3173317 1.1410645 1.5771374 -379.48621 0 1225500 -379.48622 -379.48622 0.13181879 -0.55915557 0.37875585 0.57585609 -379.48622 0 1225600 -379.48623 -379.48623 0.11614646 0.17371925 -0.16251786 0.33723799 -379.48623 0 1225700 -379.48623 -379.48623 -0.0044133081 -0.0079420397 -0.001031324 -0.0042665606 -379.48623 0 1225784 -379.48623 -379.48623 -7.1834552e-08 6.4132556e-07 2.1191595e-07 -1.0687452e-06 -379.48623 0 Loop time of 4.93472 on 1 procs for 508 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.485133804 -379.486225319 -379.486225319 Force two-norm initial, final = 0.578277 1.86371e-09 Force max component initial, final = 0.476547 9.42973e-10 Final line search alpha, max atom move = 1 9.42973e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5576 | 3.5576 | 3.5576 | 0.0 | 72.09 Neigh | 0.51253 | 0.51253 | 0.51253 | 0.0 | 10.39 Comm | 0.28781 | 0.28781 | 0.28781 | 0.0 | 5.83 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.02 Other | | 0.5755 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225784 -379.51346 -379.51346 -71.132574 156.00487 -71.667958 -297.73464 -379.51346 0 1225800 -379.51369 -379.51369 69.025015 61.141524 88.349932 57.583589 -379.51369 0 1225900 -379.51376 -379.51376 0.23821503 1.4355087 -0.49573866 -0.22512501 -379.51376 0 1226000 -379.51376 -379.51376 1.0560056 1.0276145 1.7872038 0.35319865 -379.51376 0 1226100 -379.51376 -379.51376 -0.34049105 0.073898885 -0.75203237 -0.34333966 -379.51376 0 1226200 -379.51376 -379.51376 -0.058722719 -0.032019665 -0.076022676 -0.068125816 -379.51376 0 1226300 -379.51376 -379.51376 -4.3582882e-05 -4.1534733e-05 -2.9421181e-05 -5.9792733e-05 -379.51376 0 1226400 -379.51376 -379.51376 -4.4312511e-06 -7.4139887e-07 1.7762542e-05 -3.0314896e-05 -379.51376 0 1226448 -379.51376 -379.51376 -1.1855247e-06 -1.4206789e-06 -1.1868624e-06 -9.4903275e-07 -379.51376 0 Loop time of 6.02323 on 1 procs for 664 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 = -379.51346096 -379.513758081 -379.513758081 Force two-norm initial, final = 0.313668 2.3614e-09 Force max component initial, final = 0.262644 1.25304e-09 Final line search alpha, max atom move = 1 1.25304e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0319 | 5.0319 | 5.0319 | 0.0 | 83.54 Neigh | 0.33139 | 0.33139 | 0.33139 | 0.0 | 5.50 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 3.21 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.28 Modify | 0.0014865 | 0.0014865 | 0.0014865 | 0.0 | 0.02 Other | | 0.4487 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1226448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226448 -379.50571 -379.50571 15.053275 7.5658707 -35.865913 73.459866 -379.50571 0 1226500 -379.50578 -379.50578 3.3459235 -0.40634584 5.0312182 5.4128981 -379.50578 0 1226600 -379.50579 -379.50579 4.492836 -0.22130136 2.0755927 11.624217 -379.50579 0 1226700 -379.5058 -379.5058 0.52905753 0.55694482 0.41650211 0.61372564 -379.5058 0 1226800 -379.5058 -379.5058 -0.19690973 -0.20009927 -2.9712372 2.5806072 -379.5058 0 1226900 -379.5058 -379.5058 -0.012194712 -0.0080025035 -0.0099965013 -0.018585132 -379.5058 0 1227000 -379.5058 -379.5058 -0.0014783878 -0.0063745816 -0.00012027461 0.0020596927 -379.5058 0 1227100 -379.5058 -379.5058 -0.00019335705 -0.00012629696 -0.00031884342 -0.00013493077 -379.5058 0 1227200 -379.5058 -379.5058 1.163885e-07 2.1263286e-07 6.5475065e-08 7.1057569e-08 -379.5058 0 1227300 -379.5058 -379.5058 4.8573438e-10 9.3156603e-09 -2.2640364e-08 1.4781907e-08 -379.5058 0 1227351 -379.5058 -379.5058 -6.8982723e-09 -1.430837e-08 -9.333865e-09 2.9474183e-09 -379.5058 0 Loop time of 7.87719 on 1 procs for 903 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 = -379.505706253 -379.505796201 -379.505796201 Force two-norm initial, final = 0.0817599 1.60612e-11 Force max component initial, final = 0.0647983 1.26214e-11 Final line search alpha, max atom move = 1 1.26214e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6959 | 6.6959 | 6.6959 | 0.0 | 85.00 Neigh | 0.16789 | 0.16789 | 0.16789 | 0.0 | 2.13 Comm | 0.27533 | 0.27533 | 0.27533 | 0.0 | 3.50 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.018377 | 0.018377 | 0.018377 | 0.0 | 0.23 Other | | 0.7193 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227351 -379.46229 -379.46229 149.09274 -136.78562 82.844606 501.21923 -379.46229 0 1227400 -379.46297 -379.46297 -3.980585 -23.611233 -25.924941 37.594419 -379.46297 0 1227500 -379.46301 -379.46301 -0.69823947 2.0182007 1.0194496 -5.1323688 -379.46301 0 1227600 -379.46302 -379.46302 -0.50720358 -0.31367185 -0.5700577 -0.6378812 -379.46302 0 1227700 -379.46302 -379.46302 -0.033561042 0.10936309 -0.12020785 -0.089838372 -379.46302 0 1227712 -379.46302 -379.46302 0.0060436708 0.061473624 -0.045068146 0.001725534 -379.46302 0 Loop time of 3.4383 on 1 procs for 361 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.462287361 -379.463017274 -379.463017274 Force two-norm initial, final = 0.48038 6.75177e-05 Force max component initial, final = 0.442127 5.42384e-05 Final line search alpha, max atom move = 1 5.42384e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7578 | 2.7578 | 2.7578 | 0.0 | 80.21 Neigh | 0.36852 | 0.36852 | 0.36852 | 0.0 | 10.72 Comm | 0.17309 | 0.17309 | 0.17309 | 0.0 | 5.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.138 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 1227712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227712 -379.38697 -379.38697 185.36571 -311.42496 125.50687 742.01521 -379.38697 0 1227800 -379.38898 -379.38898 59.04266 53.289425 70.154307 53.684247 -379.38898 0 1227900 -379.38904 -379.38904 15.874156 20.314771 7.3623779 19.94532 -379.38904 0 1228000 -379.38905 -379.38905 -0.81834495 -0.34966708 -0.12355581 -1.981812 -379.38905 0 1228100 -379.38905 -379.38905 -0.24688978 -2.2357643 -0.4632144 1.9583094 -379.38905 0 1228200 -379.38905 -379.38905 -0.010884452 -0.018895176 0.11399776 -0.12775594 -379.38905 0 1228300 -379.38905 -379.38905 -8.8032199e-05 2.0914608e-05 -0.00059157131 0.00030656011 -379.38905 0 1228400 -379.38905 -379.38905 -8.0520433e-06 8.1326955e-05 -4.0413497e-05 -6.5069587e-05 -379.38905 0 1228500 -379.38905 -379.38905 -4.1523694e-09 -3.8283727e-09 -2.3491576e-10 -8.3938198e-09 -379.38905 0 1228535 -379.38905 -379.38905 1.9667225e-09 1.6223444e-10 1.1067573e-09 4.6311759e-09 -379.38905 0 Loop time of 8.01322 on 1 procs for 823 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 = -379.386972533 -379.389046751 -379.389046751 Force two-norm initial, final = 0.746671 5.88772e-12 Force max component initial, final = 0.654609 4.08515e-12 Final line search alpha, max atom move = 1 4.08515e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4451 | 6.4451 | 6.4451 | 0.0 | 80.43 Neigh | 0.99797 | 0.99797 | 0.99797 | 0.0 | 12.45 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 2.18 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.02 Other | | 0.3931 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 206 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228535 -379.28888 -379.28888 230.72913 -362.66859 96.006469 958.84952 -379.28888 0 1228600 -379.29168 -379.29168 -37.680831 45.061244 -96.724727 -61.379011 -379.29168 0 1228700 -379.29178 -379.29178 -5.7336628 -15.000114 -5.4907036 3.2898297 -379.29178 0 1228800 -379.29179 -379.29179 -1.1884055 -1.1303153 -1.1400698 -1.2948314 -379.29179 0 1228900 -379.29179 -379.29179 -0.28339903 -0.20934319 -0.25886418 -0.3819897 -379.29179 0 1229000 -379.29179 -379.29179 -0.10375951 -0.074026678 -0.12854738 -0.10870447 -379.29179 0 1229100 -379.29179 -379.29179 -0.11813995 -0.11775793 -0.049090846 -0.18757107 -379.29179 0 1229200 -379.29179 -379.29179 -0.015198586 -0.0071605212 -0.018182519 -0.020252719 -379.29179 0 1229300 -379.29179 -379.29179 -0.0015544049 0.013126231 0.0082803321 -0.026069778 -379.29179 0 1229400 -379.29179 -379.29179 -8.0655996e-05 -0.00016479118 -1.6625248e-05 -6.0551564e-05 -379.29179 0 1229447 -379.29179 -379.29179 6.330845e-07 -9.7962867e-07 -1.6688431e-06 4.5477252e-06 -379.29179 0 Loop time of 8.42563 on 1 procs for 912 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 = -379.288877486 -379.29178657 -379.29178657 Force two-norm initial, final = 0.946591 6.23528e-09 Force max component initial, final = 0.846072 4.01228e-09 Final line search alpha, max atom move = 1 4.01228e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5545 | 6.5545 | 6.5545 | 0.0 | 77.79 Neigh | 0.6409 | 0.6409 | 0.6409 | 0.0 | 7.61 Comm | 0.3903 | 0.3903 | 0.3903 | 0.0 | 4.63 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.035371 | 0.035371 | 0.035371 | 0.0 | 0.42 Other | | 0.8042 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1229447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229447 -379.17723 -379.17723 329.44906 -417.8708 120.01191 1286.2061 -379.17723 0 1229500 -379.18134 -379.18134 13.555412 -77.638326 53.459989 64.844573 -379.18134 0 1229600 -379.18152 -379.18152 -24.797789 -41.916511 -42.362533 9.8856767 -379.18152 0 1229700 -379.18154 -379.18154 2.975572 -3.2958105 9.4061688 2.8163578 -379.18154 0 1229800 -379.18154 -379.18154 0.0023824469 -0.042965278 -0.029513183 0.079625802 -379.18154 0 1229821 -379.18154 -379.18154 0.0012880433 0.0010531128 0.001381426 0.0014295909 -379.18154 0 Loop time of 3.91698 on 1 procs for 374 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 = -379.177225793 -379.181536273 -379.181536273 Force two-norm initial, final = 1.2379 6.20972e-06 Force max component initial, final = 1.13514 1.26148e-06 Final line search alpha, max atom move = 1 1.26148e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0649 | 3.0649 | 3.0649 | 0.0 | 78.25 Neigh | 0.57652 | 0.57652 | 0.57652 | 0.0 | 14.72 Comm | 0.096368 | 0.096368 | 0.096368 | 0.0 | 2.46 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.1782 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 145 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 : 1229821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229821 -379.06229 -379.06229 245.12503 -498.04274 132.76442 1100.6534 -379.06229 0 1229900 -379.06608 -379.06608 -12.057364 -56.23729 0.41403449 19.651164 -379.06608 0 1230000 -379.06614 -379.06614 -3.5191117 -3.2108056 -11.374066 4.0275368 -379.06614 0 1230100 -379.06614 -379.06614 -0.57236671 1.026541 -1.2758049 -1.4678362 -379.06614 0 1230200 -379.06615 -379.06615 0.84264055 -0.010401717 0.97253306 1.5657903 -379.06615 0 1230300 -379.06615 -379.06615 0.055396676 0.15697057 0.16215483 -0.15293538 -379.06615 0 1230400 -379.06615 -379.06615 0.0018135585 -0.0084250415 -0.016422641 0.030288358 -379.06615 0 1230460 -379.06615 -379.06615 -0.017730986 -0.022752678 -0.023393886 -0.0070463938 -379.06615 0 Loop time of 5.89947 on 1 procs for 639 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 = -379.062287487 -379.066145174 -379.066145174 Force two-norm initial, final = 1.11828 3.1764e-05 Force max component initial, final = 0.97164 2.06538e-05 Final line search alpha, max atom move = 1 2.06538e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5859 | 4.5859 | 4.5859 | 0.0 | 77.73 Neigh | 0.53633 | 0.53633 | 0.53633 | 0.0 | 9.09 Comm | 0.24496 | 0.24496 | 0.24496 | 0.0 | 4.15 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.30 Other | | 0.5141 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1230460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230460 -378.94996 -378.94996 170.19729 -512.43451 130.85197 892.1744 -378.94996 0 1230500 -378.95319 -378.95319 -24.385505 -35.275187 -7.2349587 -30.646369 -378.95319 0 1230600 -378.95343 -378.95343 1.7657724 1.2563691 0.23306943 3.8078785 -378.95343 0 1230700 -378.95344 -378.95344 -2.6916116 -3.7083673 -3.6708824 -0.69558522 -378.95344 0 1230800 -378.95344 -378.95344 -0.041414091 -0.038557231 -0.027693948 -0.057991094 -378.95344 0 1230900 -378.95344 -378.95344 -0.0034159096 -0.0038050908 -0.003846789 -0.002595849 -378.95344 0 1230984 -378.95344 -378.95344 -0.00014819385 -9.7090656e-05 -0.00016580726 -0.00018168364 -378.95344 0 Loop time of 4.98344 on 1 procs for 524 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 = -378.949955416 -378.953443723 -378.953443723 Force two-norm initial, final = 0.964348 2.33828e-07 Force max component initial, final = 0.787764 1.604e-07 Final line search alpha, max atom move = 1 1.604e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9498 | 3.9498 | 3.9498 | 0.0 | 79.26 Neigh | 0.41834 | 0.41834 | 0.41834 | 0.0 | 8.39 Comm | 0.24259 | 0.24259 | 0.24259 | 0.0 | 4.87 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.03 Other | | 0.3712 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 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 : 1230984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230984 -378.84646 -378.84646 131.97653 -524.84885 117.66255 803.1159 -378.84646 0 1231000 -378.84855 -378.84855 -296.2038 -317.32393 -289.84585 -281.44163 -378.84855 0 1231100 -378.84921 -378.84921 -3.9738471 -13.41319 -13.908096 15.399744 -378.84921 0 1231200 -378.84928 -378.84928 9.0447004 2.5069087 3.4974647 21.129728 -378.84928 0 1231300 -378.84929 -378.84929 1.5117138 2.0132618 3.0057572 -0.48387754 -378.84929 0 1231400 -378.84931 -378.84931 3.1502691 1.0347845 3.1092133 5.3068095 -378.84931 0 1231500 -378.84932 -378.84932 2.2772161 4.2258629 1.7286359 0.87714935 -378.84932 0 1231600 -378.84932 -378.84932 -0.64575123 -0.56853995 -0.01864672 -1.350067 -378.84932 0 1231700 -378.84932 -378.84932 0.012685756 0.022031517 0.0056601733 0.010365577 -378.84932 0 1231745 -378.84932 -378.84932 -0.0028983148 -0.002814638 -0.0032108625 -0.0026694438 -378.84932 0 Loop time of 8.08061 on 1 procs for 761 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 = -378.846456257 -378.849317176 -378.849317176 Force two-norm initial, final = 0.896789 5.94445e-06 Force max component initial, final = 0.709279 2.8361e-06 Final line search alpha, max atom move = 1 2.8361e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8966 | 5.8966 | 5.8966 | 0.0 | 72.97 Neigh | 1.3272 | 1.3272 | 1.3272 | 0.0 | 16.42 Comm | 0.2869 | 0.2869 | 0.2869 | 0.0 | 3.55 Output | 0.016606 | 0.016606 | 0.016606 | 0.0 | 0.21 Modify | 0.0031247 | 0.0031247 | 0.0031247 | 0.0 | 0.04 Other | | 0.5501 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 312 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231745 -378.75772 -378.75772 80.933909 -410.80701 -3.4976331 657.10637 -378.75772 0 1231800 -378.75971 -378.75971 109.17905 8.760579 183.36814 135.40844 -378.75971 0 1231900 -378.75988 -378.75988 -4.8025817 23.702848 -12.384715 -25.725877 -378.75988 0 1232000 -378.7599 -378.7599 -7.4921723 -9.6192374 -9.5582258 -3.2990538 -378.7599 0 1232100 -378.7599 -378.7599 -0.16108741 0.07252878 -0.2363726 -0.31941842 -378.7599 0 1232200 -378.75991 -378.75991 0.13415114 -0.11097035 0.33771347 0.17571031 -378.75991 0 1232300 -378.75991 -378.75991 0.15795622 0.17934468 0.2109598 0.083564182 -378.75991 0 1232400 -378.75991 -378.75991 -0.0001465471 0.00077393359 -0.0012857939 7.2219018e-05 -378.75991 0 1232500 -378.75991 -378.75991 9.1388956e-05 0.00010101966 9.0018381e-05 8.3128823e-05 -378.75991 0 1232600 -378.75991 -378.75991 -1.2968533e-08 -4.0895613e-08 4.0792176e-08 -3.8802161e-08 -378.75991 0 1232693 -378.75991 -378.75991 -4.3143573e-09 -7.8182375e-09 9.2613187e-11 -5.2174474e-09 -378.75991 0 Loop time of 8.48741 on 1 procs for 948 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 = -378.757717862 -378.759905181 -378.759905181 Force two-norm initial, final = 0.722923 9.44278e-12 Force max component initial, final = 0.58047 6.90866e-12 Final line search alpha, max atom move = 1 6.90866e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5629 | 6.5629 | 6.5629 | 0.0 | 77.32 Neigh | 0.41851 | 0.41851 | 0.41851 | 0.0 | 4.93 Comm | 0.42655 | 0.42655 | 0.42655 | 0.0 | 5.03 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.02 Other | | 1.077 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232693 -378.68787 -378.68787 115.08197 -362.20058 28.65498 678.7915 -378.68787 0 1232700 -378.68865 -378.68865 434.02272 656.33887 615.06217 30.667112 -378.68865 0 1232800 -378.68924 -378.68924 1.3535541 0.77084891 2.0646861 1.2251274 -378.68924 0 1232900 -378.68924 -378.68924 -0.079885496 -0.61811739 0.44585156 -0.06739066 -378.68924 0 1233000 -378.68924 -378.68924 0.045451929 0.11225433 -0.38909195 0.41319341 -378.68924 0 1233100 -378.68924 -378.68924 0.01083508 0.072916107 0.023763024 -0.064173892 -378.68924 0 1233163 -378.68924 -378.68924 -0.0064815009 -0.018908977 0.0025982609 -0.003133786 -378.68924 0 Loop time of 4.33059 on 1 procs for 470 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 = -378.68787074 -378.68924392 -378.68924392 Force two-norm initial, final = 0.705736 1.75616e-05 Force max component initial, final = 0.599735 1.6711e-05 Final line search alpha, max atom move = 1 1.6711e-05 Iterations, force evaluations = 470 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5788 | 3.5788 | 3.5788 | 0.0 | 82.64 Neigh | 0.28023 | 0.28023 | 0.28023 | 0.0 | 6.47 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 2.98 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.017302 | 0.017302 | 0.017302 | 0.0 | 0.40 Other | | 0.3249 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 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 : 1233163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233163 -378.63749 -378.63749 30.439216 -258.63473 58.547187 291.40519 -378.63749 0 1233200 -378.63801 -378.63801 1.4519193 2.995039 11.266329 -9.9056096 -378.63801 0 1233300 -378.63806 -378.63806 0.012517965 -7.6030135 14.679519 -7.0389513 -378.63806 0 1233400 -378.63806 -378.63806 0.85797706 -0.20731443 0.59671021 2.1845354 -378.63806 0 1233500 -378.63806 -378.63806 0.025434586 0.016831141 0.024554243 0.034918372 -378.63806 0 1233600 -378.63806 -378.63806 -1.4037946e-06 -1.2206253e-06 -1.4103207e-06 -1.5804377e-06 -378.63806 0 1233697 -378.63806 -378.63806 2.2727006e-09 -4.0673923e-09 -7.897499e-09 1.8782993e-08 -378.63806 0 Loop time of 4.83648 on 1 procs for 534 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 = -378.637488289 -378.638057152 -378.638057152 Force two-norm initial, final = 0.371118 3.45532e-11 Force max component initial, final = 0.257496 1.65966e-11 Final line search alpha, max atom move = 1 1.65966e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0478 | 4.0478 | 4.0478 | 0.0 | 83.69 Neigh | 0.31837 | 0.31837 | 0.31837 | 0.0 | 6.58 Comm | 0.10791 | 0.10791 | 0.10791 | 0.0 | 2.23 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.36 Other | | 0.3447 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 1233697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233697 -378.6081 -378.6081 36.987274 -133.0878 37.167169 206.88245 -378.6081 0 1233700 -378.60812 -378.60812 215.29256 400.01589 70.931529 174.93026 -378.60812 0 1233800 -378.60829 -378.60829 2.2156397 3.5224177 9.8037196 -6.6792184 -378.60829 0 1233900 -378.60829 -378.60829 -0.10088013 -0.097411659 -0.09755642 -0.1076723 -378.60829 0 1234000 -378.60829 -378.60829 -0.010751808 -0.031689941 -0.01041485 0.0098493658 -378.60829 0 1234051 -378.60829 -378.60829 -7.6592731e-06 -0.0019029906 0.0017586543 0.00012135844 -378.60829 0 Loop time of 3.11102 on 1 procs for 354 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 = -378.608102593 -378.608291028 -378.608291028 Force two-norm initial, final = 0.232816 2.63074e-06 Force max component initial, final = 0.18282 1.6818e-06 Final line search alpha, max atom move = 1 1.6818e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3683 | 2.3683 | 2.3683 | 0.0 | 76.13 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 3.92 Comm | 0.18434 | 0.18434 | 0.18434 | 0.0 | 5.93 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.03 Other | | 0.4354 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1234051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234051 -378.60118 -378.60118 -6.6294113 -42.220027 -21.25948 43.591273 -378.60118 0 1234100 -378.60119 -378.60119 -0.065373594 0.60487226 -1.1127464 0.3117533 -378.60119 0 1234200 -378.60119 -378.60119 -1.3180765 -0.93368037 -1.5164812 -1.5040678 -378.60119 0 1234300 -378.60119 -378.60119 -0.007352526 -0.12580274 -0.094276318 0.19802148 -378.60119 0 1234400 -378.60119 -378.60119 0.090055402 0.039899357 -0.0020708915 0.23233774 -378.60119 0 1234483 -378.60119 -378.60119 0.0034114912 0.024303772 0.012754583 -0.026823881 -378.60119 0 Loop time of 3.72955 on 1 procs for 432 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 = -378.601175292 -378.601189173 -378.601189173 Force two-norm initial, final = 0.059745 3.97735e-05 Force max component initial, final = 0.0385226 2.37044e-05 Final line search alpha, max atom move = 1 2.37044e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2033 | 3.2033 | 3.2033 | 0.0 | 85.89 Neigh | 0.076929 | 0.076929 | 0.076929 | 0.0 | 2.06 Comm | 0.046209 | 0.046209 | 0.046209 | 0.0 | 1.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.402 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1234483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234483 -378.6183 -378.6183 -54.802822 50.839044 10.124498 -225.37201 -378.6183 0 1234500 -378.61842 -378.61842 -28.971526 -74.609281 -69.836138 57.53084 -378.61842 0 1234600 -378.61846 -378.61846 2.2851175 4.2790901 3.8945896 -1.3183272 -378.61846 0 1234700 -378.61846 -378.61846 0.014679374 -2.2688369 4.5569346 -2.2440596 -378.61846 0 1234800 -378.61846 -378.61846 -0.023794631 -0.09273197 -0.10902652 0.1303746 -378.61846 0 1234900 -378.61846 -378.61846 0.0015909629 0.023269854 -0.016670645 -0.0018263209 -378.61846 0 1235000 -378.61846 -378.61846 0.00034767201 0.00033056438 0.00051884505 0.00019360659 -378.61846 0 1235100 -378.61846 -378.61846 4.6708533e-07 1.7382211e-07 2.817722e-07 9.4566168e-07 -378.61846 0 1235200 -378.61846 -378.61846 1.3062986e-09 -1.4385191e-08 1.73129e-08 9.9118659e-10 -378.61846 0 1235268 -378.61846 -378.61846 -1.3648372e-09 -5.9122946e-09 6.6278817e-09 -4.8100988e-09 -378.61846 0 Loop time of 6.89996 on 1 procs for 785 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 = -378.618304969 -378.618461382 -378.618461382 Force two-norm initial, final = 0.212181 1.04213e-11 Force max component initial, final = 0.199166 5.85687e-12 Final line search alpha, max atom move = 1 5.85687e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7374 | 5.7374 | 5.7374 | 0.0 | 83.15 Neigh | 0.26285 | 0.26285 | 0.26285 | 0.0 | 3.81 Comm | 0.17734 | 0.17734 | 0.17734 | 0.0 | 2.57 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.03 Other | | 0.7202 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 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 : 1235268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235268 -378.65795 -378.65795 -121.73793 129.26233 -44.278091 -450.19805 -378.65795 0 1235300 -378.65843 -378.65843 -29.077386 12.826211 -7.1675948 -92.890776 -378.65843 0 1235400 -378.65849 -378.65849 -0.49543447 1.5924247 -5.7353099 2.6565818 -378.65849 0 1235500 -378.6585 -378.6585 -0.33158123 0.03338299 -0.59119053 -0.43693614 -378.6585 0 1235600 -378.6585 -378.6585 0.0031224201 0.0054768799 -0.049732677 0.053623057 -378.6585 0 1235643 -378.6585 -378.6585 -0.0040768942 -0.0038962813 -0.0040335658 -0.0043008355 -378.6585 0 Loop time of 3.60426 on 1 procs for 375 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.657945269 -378.658496696 -378.658496696 Force two-norm initial, final = 0.43112 6.4827e-06 Force max component initial, final = 0.397829 3.80063e-06 Final line search alpha, max atom move = 1 3.80063e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7827 | 2.7827 | 2.7827 | 0.0 | 77.21 Neigh | 0.37221 | 0.37221 | 0.37221 | 0.0 | 10.33 Comm | 0.22402 | 0.22402 | 0.22402 | 0.0 | 6.22 Output | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.45 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.2081 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235643 -378.71932 -378.71932 -68.311837 361.04014 -33.057715 -532.91793 -378.71932 0 1235700 -378.72027 -378.72027 -2.776185 -12.047918 4.9455443 -1.2261809 -378.72027 0 1235800 -378.7203 -378.7203 -0.23134457 -0.3961709 -0.27117488 -0.026687923 -378.7203 0 1235900 -378.7203 -378.7203 0.11616086 -0.079526157 0.27073402 0.15727472 -378.7203 0 1235912 -378.7203 -378.7203 0.004883674 0.018602205 0.021244477 -0.02519566 -378.7203 0 Loop time of 2.64953 on 1 procs for 269 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.719316026 -378.720297653 -378.720297653 Force two-norm initial, final = 0.591763 4.66378e-05 Force max component initial, final = 0.470874 2.22644e-05 Final line search alpha, max atom move = 1 2.22644e-05 Iterations, force evaluations = 269 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0446 | 2.0446 | 2.0446 | 0.0 | 77.17 Neigh | 0.29065 | 0.29065 | 0.29065 | 0.0 | 10.97 Comm | 0.15462 | 0.15462 | 0.15462 | 0.0 | 5.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.02 Other | | 0.1589 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 1235912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235912 -378.80012 -378.80012 -152.57859 271.06407 37.675708 -766.47555 -378.80012 0 1236000 -378.80193 -378.80193 -50.884522 -15.349328 -22.388342 -114.9159 -378.80193 0 1236100 -378.80199 -378.80199 -0.64123017 2.8330788 -0.39022343 -4.3665459 -378.80199 0 1236200 -378.80199 -378.80199 -0.10917921 -0.42775927 -0.24458228 0.34480393 -378.80199 0 1236300 -378.80199 -378.80199 -0.023057517 -0.043351681 -0.013034485 -0.012786384 -378.80199 0 1236345 -378.80199 -378.80199 -0.015537312 -0.012991418 -0.019202714 -0.014417804 -378.80199 0 Loop time of 4.34149 on 1 procs for 433 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 = -378.800117086 -378.801994383 -378.801994383 Force two-norm initial, final = 0.750321 3.39531e-05 Force max component initial, final = 0.677186 1.69633e-05 Final line search alpha, max atom move = 1 1.69633e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2672 | 3.2672 | 3.2672 | 0.0 | 75.26 Neigh | 0.59085 | 0.59085 | 0.59085 | 0.0 | 13.61 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 4.15 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.02 Other | | 0.3021 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 131 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 : 1236345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236345 -378.89905 -378.89905 -281.91891 366.90921 -183.19944 -1029.4665 -378.89905 0 1236400 -378.90189 -378.90189 -3.5447005 53.051301 -7.9301092 -55.755293 -378.90189 0 1236500 -378.90209 -378.90209 3.4609935 5.2257627 10.131982 -4.9747646 -378.90209 0 1236600 -378.90209 -378.90209 -1.8110049 -0.26539624 -1.8779527 -3.2896659 -378.90209 0 1236700 -378.9021 -378.9021 -0.0406525 -0.070812848 -0.049682681 -0.0014619696 -378.9021 0 1236800 -378.9021 -378.9021 -4.3252226e-06 0.00013226956 -7.834875e-05 -6.6896476e-05 -378.9021 0 1236885 -378.9021 -378.9021 -5.0162606e-07 -3.296559e-05 1.2174886e-05 1.9285826e-05 -378.9021 0 Loop time of 5.1398 on 1 procs for 540 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 = -378.899047397 -378.902095375 -378.902095375 Force two-norm initial, final = 1.01347 3.61803e-08 Force max component initial, final = 0.909404 2.91082e-08 Final line search alpha, max atom move = 1 2.91082e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2052 | 4.2052 | 4.2052 | 0.0 | 81.82 Neigh | 0.42733 | 0.42733 | 0.42733 | 0.0 | 8.31 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 3.27 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.017481 | 0.017481 | 0.017481 | 0.0 | 0.34 Other | | 0.3216 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1236885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236885 -379.01108 -379.01108 -256.54164 486.33199 -184.70108 -1071.2558 -379.01108 0 1236900 -379.01388 -379.01388 -140.65909 -6.4087636 -59.211588 -356.35691 -379.01388 0 1237000 -379.01457 -379.01457 13.026165 14.674945 9.4111905 14.99236 -379.01457 0 1237100 -379.01464 -379.01464 -1.4789841 -1.2772333 -1.4704105 -1.6893085 -379.01464 0 1237200 -379.01464 -379.01464 -0.04415839 -0.0096669184 0.075659044 -0.1984673 -379.01464 0 1237300 -379.01464 -379.01464 -0.06359384 -0.082796334 -0.20563611 0.09765092 -379.01464 0 1237384 -379.01464 -379.01464 -0.0035270237 0.00085309869 -0.00024548129 -0.011188689 -379.01464 0 Loop time of 4.92384 on 1 procs for 499 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 = -379.011078338 -379.014640426 -379.014640426 Force two-norm initial, final = 1.09023 9.9336e-06 Force max component initial, final = 0.946079 9.88244e-06 Final line search alpha, max atom move = 1 9.88244e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6223 | 3.6223 | 3.6223 | 0.0 | 73.57 Neigh | 0.56375 | 0.56375 | 0.56375 | 0.0 | 11.45 Comm | 0.30343 | 0.30343 | 0.30343 | 0.0 | 6.16 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.02 Other | | 0.433 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 132 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 : 1237384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237384 -379.1293 -379.1293 -265.87961 405.86158 -136.79007 -1066.7104 -379.1293 0 1237400 -379.13255 -379.13255 120.78342 44.126057 83.848762 234.37545 -379.13255 0 1237500 -379.13346 -379.13346 63.709727 11.893242 58.269972 120.96597 -379.13346 0 1237600 -379.13354 -379.13354 -8.0137261 -11.905536 -6.0139887 -6.1216539 -379.13354 0 1237700 -379.13355 -379.13355 2.5853594 5.3626458 1.5906204 0.80281212 -379.13355 0 1237800 -379.13355 -379.13355 1.1039892 1.8017499 0.31374765 1.1964702 -379.13355 0 1237900 -379.13355 -379.13355 0.12297671 0.26135566 0.062890565 0.044683897 -379.13355 0 1238000 -379.13355 -379.13355 0.0046364917 0.0086342964 0.0018794089 0.0033957699 -379.13355 0 1238064 -379.13355 -379.13355 0.00071296293 0.00058072131 0.0013722745 0.00018589295 -379.13355 0 Loop time of 7.2186 on 1 procs for 680 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 = -379.129301719 -379.133553025 -379.133553025 Force two-norm initial, final = 1.05854 1.55175e-06 Force max component initial, final = 0.941844 1.21141e-06 Final line search alpha, max atom move = 1 1.21141e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0295 | 5.0295 | 5.0295 | 0.0 | 69.67 Neigh | 1.2538 | 1.2538 | 1.2538 | 0.0 | 17.37 Comm | 0.40321 | 0.40321 | 0.40321 | 0.0 | 5.59 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.018124 | 0.018124 | 0.018124 | 0.0 | 0.25 Other | | 0.5136 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 282 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238064 -379.2468 -379.2468 -213.62937 506.71556 -120.08391 -1027.5198 -379.2468 0 1238100 -379.2504 -379.2504 66.431703 40.969311 50.941819 107.38398 -379.2504 0 1238200 -379.25086 -379.25086 -17.494579 96.617914 -56.52564 -92.57601 -379.25086 0 1238300 -379.25091 -379.25091 -1.5121935 0.085308951 1.0170163 -5.6389057 -379.25091 0 1238400 -379.25091 -379.25091 0.2981957 0.37745252 -0.42351019 0.94064476 -379.25091 0 1238500 -379.25091 -379.25091 0.16817441 0.048672757 0.056832374 0.3990181 -379.25091 0 1238600 -379.25091 -379.25091 -0.022656887 -0.08587131 -0.093513866 0.11141451 -379.25091 0 1238700 -379.25091 -379.25091 0.09760325 0.16621988 0.094718109 0.031871758 -379.25091 0 1238800 -379.25091 -379.25091 0.067349754 0.0811133 0.067252202 0.053683758 -379.25091 0 1238810 -379.25091 -379.25091 0.00054989753 -0.0040220297 0.0027647954 0.0029069269 -379.25091 0 Loop time of 11.5545 on 1 procs for 746 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 = -379.246802118 -379.25091474 -379.25091474 Force two-norm initial, final = 1.05796 8.58604e-06 Force max component initial, final = 0.906974 3.54824e-06 Final line search alpha, max atom move = 1 3.54824e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2911 | 9.2911 | 9.2911 | 0.0 | 80.41 Neigh | 0.75198 | 0.75198 | 0.75198 | 0.0 | 6.51 Comm | 0.38735 | 0.38735 | 0.38735 | 0.0 | 3.35 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.02 Other | | 1.122 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 99 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 : 1238810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238810 -379.35362 -379.35362 -191.19665 457.23267 -104.22215 -926.60045 -379.35362 0 1238900 -379.35654 -379.35654 76.421696 76.744965 91.446914 61.073209 -379.35654 0 1239000 -379.35663 -379.35663 0.46744812 0.28876144 -6.459388 7.5729709 -379.35663 0 1239100 -379.35663 -379.35663 1.2943388 1.1629222 0.87837356 1.8417207 -379.35663 0 1239200 -379.35663 -379.35663 -0.3502159 0.093264826 -0.31194127 -0.83197127 -379.35663 0 1239300 -379.35663 -379.35663 -0.006388336 -0.0048571999 -0.0076145158 -0.0066932922 -379.35663 0 1239363 -379.35663 -379.35663 0.00024378836 0.0006005522 -9.6407842e-05 0.00022722071 -379.35663 0 Loop time of 8.66633 on 1 procs for 553 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 = -379.353624357 -379.356633761 -379.356633761 Force two-norm initial, final = 0.954288 1.06711e-06 Force max component initial, final = 0.817691 5.29731e-07 Final line search alpha, max atom move = 1 5.29731e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0907 | 6.0907 | 6.0907 | 0.0 | 70.28 Neigh | 1.5157 | 1.5157 | 1.5157 | 0.0 | 17.49 Comm | 0.42529 | 0.42529 | 0.42529 | 0.0 | 4.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.01 Other | | 0.6331 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 228 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239363 -379.43884 -379.43884 -150.4502 365.39645 -76.79231 -739.95475 -379.43884 0 1239400 -379.44061 -379.44061 -55.850854 -68.426858 -61.616282 -37.509422 -379.44061 0 1239500 -379.44081 -379.44081 -20.81456 -18.221277 -16.212506 -28.009898 -379.44081 0 1239600 -379.44082 -379.44082 -1.5014756 -2.336137 -1.754653 -0.41363689 -379.44082 0 1239700 -379.44082 -379.44082 1.5924567 2.506634 1.7301738 0.54056233 -379.44082 0 1239800 -379.44082 -379.44082 0.018379127 0.029845719 0.02603424 -0.00074257913 -379.44082 0 1239900 -379.44082 -379.44082 -0.002632059 -0.00085286414 -0.0041760331 -0.0028672798 -379.44082 0 1239999 -379.44082 -379.44082 0.00012774788 0.00033199142 -0.00017497558 0.00022622782 -379.44082 0 Loop time of 11.1678 on 1 procs for 636 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 = -379.438844624 -379.44081998 -379.44081998 Force two-norm initial, final = 0.762411 3.91529e-07 Force max component initial, final = 0.652873 2.92816e-07 Final line search alpha, max atom move = 1 2.92816e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0704 | 8.0704 | 8.0704 | 0.0 | 72.26 Neigh | 1.3877 | 1.3877 | 1.3877 | 0.0 | 12.43 Comm | 0.54444 | 0.54444 | 0.54444 | 0.0 | 4.88 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.038054 | 0.038054 | 0.038054 | 0.0 | 0.34 Other | | 1.127 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 158 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 : 1239999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239999 -379.49389 -379.49389 -141.99155 183.94465 -72.110795 -537.8085 -379.49389 0 1240000 -379.49395 -379.49395 149.69013 130.68579 94.286968 224.09764 -379.49395 0 1240100 -379.49482 -379.49482 26.699561 40.598806 25.926102 13.573776 -379.49482 0 1240200 -379.49485 -379.49485 -1.1010826 -1.3745452 -0.93476133 -0.99394113 -379.49485 0 1240300 -379.49485 -379.49485 -0.013631032 -0.1166178 -0.010600974 0.086325677 -379.49485 0 1240400 -379.49485 -379.49485 -0.0053466773 -0.0061143439 -0.0061394204 -0.0037862677 -379.49485 0 1240500 -379.49485 -379.49485 -1.2868434e-05 -1.009457e-05 -1.4927757e-05 -1.3582976e-05 -379.49485 0 1240508 -379.49485 -379.49485 -2.9409058e-05 -2.5464486e-05 -2.8187205e-05 -3.4575482e-05 -379.49485 0 Loop time of 8.44843 on 1 procs for 509 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 = -379.493885334 -379.494850797 -379.494850797 Force two-norm initial, final = 0.526595 4.9129e-08 Force max component initial, final = 0.474456 3.05049e-08 Final line search alpha, max atom move = 1 3.05049e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2372 | 6.2372 | 6.2372 | 0.0 | 73.83 Neigh | 1.396 | 1.396 | 1.396 | 0.0 | 16.52 Comm | 0.27307 | 0.27307 | 0.27307 | 0.0 | 3.23 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.5407 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 158 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240508 -379.514 -379.514 62.316759 247.40997 44.386126 -104.84582 -379.514 0 1240600 -379.51413 -379.51413 0.33845199 1.2559729 0.074775535 -0.31539246 -379.51413 0 1240700 -379.51413 -379.51413 -0.062309341 -0.0058330863 -0.09531406 -0.085780878 -379.51413 0 1240800 -379.51413 -379.51413 -0.070313927 -0.28278103 -0.38801259 0.45985184 -379.51413 0 1240900 -379.51413 -379.51413 0.06377913 -0.036035763 0.054090127 0.17328303 -379.51413 0 1241000 -379.51413 -379.51413 -0.0089710531 0.023868867 -0.0051071434 -0.045674883 -379.51413 0 1241089 -379.51413 -379.51413 9.1472081e-06 0.00024976852 1.6612849e-05 -0.00023893975 -379.51413 0 Loop time of 5.12074 on 1 procs for 581 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 = -379.513999046 -379.514131506 -379.514131506 Force two-norm initial, final = 0.246454 8.49767e-07 Force max component initial, final = 0.21824 2.20305e-07 Final line search alpha, max atom move = 1 2.20305e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0884 | 4.0884 | 4.0884 | 0.0 | 79.84 Neigh | 0.22114 | 0.22114 | 0.22114 | 0.0 | 4.32 Comm | 0.19007 | 0.19007 | 0.19007 | 0.0 | 3.71 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.02 Other | | 0.6197 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 1241089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241089 -379.49846 -379.49846 -19.86132 -228.48033 37.05927 131.8371 -379.49846 0 1241100 -379.49857 -379.49857 2.1159896 28.043586 -28.354213 6.6585964 -379.49857 0 1241200 -379.49861 -379.49861 9.1729912 4.2537445 11.921601 11.343628 -379.49861 0 1241300 -379.49862 -379.49862 -0.22505961 0.2204045 -1.2237143 0.32813096 -379.49862 0 1241400 -379.49862 -379.49862 -0.53312464 -1.1202871 -0.59491001 0.11582317 -379.49862 0 1241500 -379.49862 -379.49862 0.10899253 0.27907318 0.089356714 -0.041452303 -379.49862 0 1241600 -379.49862 -379.49862 0.015383964 -0.046135535 0.015582159 0.076705269 -379.49862 0 1241700 -379.49862 -379.49862 -0.016961782 -0.012527824 -0.049456771 0.011099249 -379.49862 0 1241742 -379.49862 -379.49862 -0.0037631785 -0.0053920823 -0.00091959214 -0.0049778609 -379.49862 0 Loop time of 5.76153 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 = -379.498463328 -379.498618241 -379.498618241 Force two-norm initial, final = 0.240626 9.94729e-06 Force max component initial, final = 0.201551 4.75706e-06 Final line search alpha, max atom move = 1 4.75706e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8692 | 4.8692 | 4.8692 | 0.0 | 84.51 Neigh | 0.21385 | 0.21385 | 0.21385 | 0.0 | 3.71 Comm | 0.088214 | 0.088214 | 0.088214 | 0.0 | 1.53 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.03 Other | | 0.5885 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 55 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241742 -379.44826 -379.44826 184.68275 -170.8024 152.97208 571.87856 -379.44826 0 1241800 -379.44917 -379.44917 54.090504 55.46782 60.66195 46.141742 -379.44917 0 1241900 -379.44921 -379.44921 1.0451044 -2.6297269 5.7030529 0.061987179 -379.44921 0 1242000 -379.44921 -379.44921 0.39026742 0.50008331 0.27166572 0.39905325 -379.44921 0 1242100 -379.44921 -379.44921 0.15040896 0.71604727 -0.56002245 0.29520207 -379.44921 0 1242200 -379.44921 -379.44921 -0.0014272169 -0.0064958798 -0.0017118927 0.0039261218 -379.44921 0 1242300 -379.44921 -379.44921 -0.00022775238 -0.0015568781 -0.0023684973 0.0032421183 -379.44921 0 1242318 -379.44921 -379.44921 -4.5439998e-06 5.079159e-05 -6.4521798e-06 -5.7971409e-05 -379.44921 0 Loop time of 5.20289 on 1 procs for 576 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 = -379.44826241 -379.449210533 -379.449210533 Force two-norm initial, final = 0.561992 1.4738e-07 Force max component initial, final = 0.50447 5.11355e-08 Final line search alpha, max atom move = 1 5.11355e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.042 | 4.042 | 4.042 | 0.0 | 77.69 Neigh | 0.32243 | 0.32243 | 0.32243 | 0.0 | 6.20 Comm | 0.2157 | 0.2157 | 0.2157 | 0.0 | 4.15 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.033784 | 0.033784 | 0.033784 | 0.0 | 0.65 Other | | 0.5887 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 70 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 : 1242318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242318 -379.36833 -379.36833 218.21165 -377.68117 115.82611 916.49001 -379.36833 0 1242400 -379.37051 -379.37051 85.538582 51.10103 72.372328 133.14239 -379.37051 0 1242500 -379.37057 -379.37057 0.54047373 1.430678 4.5727904 -4.3820471 -379.37057 0 1242600 -379.37058 -379.37058 2.1906573 2.4787258 1.9828953 2.1103509 -379.37058 0 1242700 -379.37058 -379.37058 -0.52822644 -0.00026074826 -1.5461003 -0.038318235 -379.37058 0 1242800 -379.37058 -379.37058 -0.020242102 -0.024138044 -0.088618744 0.052030481 -379.37058 0 1242900 -379.37058 -379.37058 4.8089238e-06 6.7921866e-05 -0.00011307081 5.9575714e-05 -379.37058 0 1243000 -379.37058 -379.37058 3.8038101e-07 -2.4114941e-06 -9.8326071e-06 1.3385244e-05 -379.37058 0 1243100 -379.37058 -379.37058 1.8244589e-09 1.3802832e-08 2.0251289e-08 -2.8580745e-08 -379.37058 0 1243177 -379.37058 -379.37058 1.3188983e-10 -4.7023326e-09 -4.100982e-09 9.1989841e-09 -379.37058 0 Loop time of 8.25925 on 1 procs for 859 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 = -379.368326743 -379.370584644 -379.370584644 Force two-norm initial, final = 0.907237 1.09373e-11 Force max component initial, final = 0.808577 8.11465e-12 Final line search alpha, max atom move = 1 8.11465e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2525 | 6.2525 | 6.2525 | 0.0 | 75.70 Neigh | 0.84571 | 0.84571 | 0.84571 | 0.0 | 10.24 Comm | 0.36109 | 0.36109 | 0.36109 | 0.0 | 4.37 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.02 Other | | 0.7977 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243177 -379.26892 -379.26892 304.90135 -392.01781 142.88721 1163.8346 -379.26892 0 1243200 -379.27189 -379.27189 18.603892 40.751718 26.80311 -11.743152 -379.27189 0 1243300 -379.27239 -379.27239 2.9445542 1.6702148 4.993055 2.1703928 -379.27239 0 1243400 -379.27239 -379.27239 1.1892931 1.059733 1.6073622 0.90078417 -379.27239 0 1243500 -379.27239 -379.27239 -0.056877433 0.014479314 -0.34988481 0.1647732 -379.27239 0 1243600 -379.2724 -379.2724 -1.0551099 -1.6099049 -0.18732063 -1.3681041 -379.2724 0 1243700 -379.2724 -379.2724 -0.090780715 -0.11855898 -0.028385128 -0.12539804 -379.2724 0 1243800 -379.2724 -379.2724 -0.0036572442 -0.0067237985 -0.0037622047 -0.00048572929 -379.2724 0 1243900 -379.2724 -379.2724 2.762935e-05 0.00038416499 0.00042752396 -0.0007288009 -379.2724 0 1243971 -379.2724 -379.2724 7.3980118e-08 1.2325248e-07 2.839408e-08 7.0293796e-08 -379.2724 0 Loop time of 7.01204 on 1 procs for 794 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 = -379.268921723 -379.2723953 -379.2723953 Force two-norm initial, final = 1.12532 1.46162e-10 Force max component initial, final = 1.02698 1.08813e-10 Final line search alpha, max atom move = 1 1.08813e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1727 | 6.1727 | 6.1727 | 0.0 | 88.03 Neigh | 0.31995 | 0.31995 | 0.31995 | 0.0 | 4.56 Comm | 0.13033 | 0.13033 | 0.13033 | 0.0 | 1.86 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.034301 | 0.034301 | 0.034301 | 0.0 | 0.49 Other | | 0.3544 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 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 : 1243971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243971 -379.16037 -379.16037 253.8234 -467.57147 154.00116 1075.0405 -379.16037 0 1244000 -379.16362 -379.16362 129.49476 200.64512 98.237177 89.601979 -379.16362 0 1244100 -379.16394 -379.16394 23.202031 8.9350461 19.080816 41.590231 -379.16394 0 1244200 -379.16396 -379.16396 1.5545924 1.9846496 -0.34623037 3.025358 -379.16396 0 1244300 -379.16396 -379.16396 -0.08005445 0.073532498 0.14901839 -0.46271424 -379.16396 0 1244400 -379.16396 -379.16396 -0.00097828237 -0.0008676238 -0.0015823884 -0.0004848349 -379.16396 0 1244500 -379.16396 -379.16396 -5.5643226e-05 -0.00025671259 0.00037608593 -0.00028630303 -379.16396 0 1244600 -379.16396 -379.16396 -8.2453106e-08 3.5172802e-07 -4.579319e-08 -5.5329415e-07 -379.16396 0 1244640 -379.16396 -379.16396 6.4644574e-09 1.1723509e-08 -5.3293087e-09 1.2999172e-08 -379.16396 0 Loop time of 6.43333 on 1 procs for 669 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 = -379.160367724 -379.163958857 -379.163958857 Force two-norm initial, final = 1.08534 7.90069e-11 Force max component initial, final = 0.948856 1.95769e-11 Final line search alpha, max atom move = 1 1.95769e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2312 | 5.2312 | 5.2312 | 0.0 | 81.31 Neigh | 0.72975 | 0.72975 | 0.72975 | 0.0 | 11.34 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 3.12 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.02 Other | | 0.2695 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 142 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 : 1244640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244640 -379.23433 -379.23433 -108.16106 71.990996 239.13337 -635.60756 -379.23433 0 1244700 -379.2356 -379.2356 101.89309 96.400194 100.2618 109.01727 -379.2356 0 1244800 -379.23569 -379.23569 -11.40567 -24.702686 -9.7682925 0.25396768 -379.23569 0 1244900 -379.23569 -379.23569 1.1643659 -0.11734282 2.8343483 0.7760922 -379.23569 0 1245000 -379.23569 -379.23569 -0.0051269435 -0.0020153659 -0.0037753316 -0.009590133 -379.23569 0 1245100 -379.23569 -379.23569 -0.00025571513 -0.00011044364 -0.00024322228 -0.00041347947 -379.23569 0 1245176 -379.23569 -379.23569 -1.8165731e-06 -3.1222411e-05 -2.9460445e-05 5.5233137e-05 -379.23569 0 Loop time of 5.37035 on 1 procs for 536 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 = -379.234327497 -379.235691518 -379.235691518 Force two-norm initial, final = 0.629646 6.355e-08 Force max component initial, final = 0.561121 4.87664e-08 Final line search alpha, max atom move = 1 4.87664e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9449 | 3.9449 | 3.9449 | 0.0 | 73.46 Neigh | 0.74034 | 0.74034 | 0.74034 | 0.0 | 13.79 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 3.33 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.02 Other | | 0.5051 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 161 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245176 -379.12999 -379.12999 99.974205 -567.56807 99.902807 767.58788 -379.12999 0 1245200 -379.13235 -379.13235 38.67586 32.917595 57.554405 25.55558 -379.13235 0 1245300 -379.13262 -379.13262 -4.4808824 1.2287851 -6.3550466 -8.3163857 -379.13262 0 1245400 -379.13266 -379.13266 -0.72556775 -0.23156658 -3.4462653 1.5011286 -379.13266 0 1245500 -379.13266 -379.13266 1.6624257 3.2254206 -0.05713304 1.8189894 -379.13266 0 1245600 -379.13266 -379.13266 -0.29921781 -0.97937289 -0.19670165 0.27842111 -379.13266 0 1245700 -379.13266 -379.13266 0.10600452 0.69587224 0.59451568 -0.97237437 -379.13266 0 1245800 -379.13266 -379.13266 -0.069081636 -0.015783196 0.039863606 -0.23132532 -379.13266 0 1245900 -379.13266 -379.13266 0.0057314732 0.024788982 0.0028989569 -0.01049352 -379.13266 0 1246000 -379.13266 -379.13266 0.00015169322 -0.001625676 -0.0018462263 0.0039269819 -379.13266 0 1246100 -379.13266 -379.13266 5.7058936e-06 6.6761698e-06 7.3959733e-06 3.0455378e-06 -379.13266 0 1246200 -379.13266 -379.13266 -7.8191802e-09 -1.1283425e-08 -9.317748e-09 -2.8563676e-09 -379.13266 0 1246206 -379.13266 -379.13266 -7.5096002e-10 -3.1975083e-09 -2.5457619e-09 3.4903902e-09 -379.13266 0 Loop time of 9.21967 on 1 procs for 1030 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 = -379.129992851 -379.13266058 -379.13266058 Force two-norm initial, final = 0.889377 8.36513e-12 Force max component initial, final = 0.677566 3.08059e-12 Final line search alpha, max atom move = 1 3.08059e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3904 | 7.3904 | 7.3904 | 0.0 | 80.16 Neigh | 0.53942 | 0.53942 | 0.53942 | 0.0 | 5.85 Comm | 0.39817 | 0.39817 | 0.39817 | 0.0 | 4.32 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Modify | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.02 Other | | 0.889 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 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 : 1246206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246206 -379.03007 -379.03007 143.45105 -574.51077 130.18011 874.6838 -379.03007 0 1246300 -379.03269 -379.03269 9.9819973 6.5244286 -11.392698 34.814262 -379.03269 0 1246400 -379.03275 -379.03275 0.4227256 -0.90845598 1.223215 0.9534178 -379.03275 0 1246500 -379.03275 -379.03275 0.9934998 0.82339442 5.3508484 -3.1937434 -379.03275 0 1246600 -379.03275 -379.03275 0.090771154 0.25402337 0.062971297 -0.044681202 -379.03275 0 1246700 -379.03275 -379.03275 0.13088677 0.03470521 0.091602435 0.26635267 -379.03275 0 1246800 -379.03275 -379.03275 -0.036376787 -0.10578423 -0.022532511 0.019186383 -379.03275 0 1246900 -379.03275 -379.03275 -0.14035343 -0.055221731 -0.28977051 -0.076068039 -379.03275 0 1247000 -379.03275 -379.03275 -0.00046577221 -0.00069518799 -0.00076665714 6.4528483e-05 -379.03275 0 1247082 -379.03275 -379.03275 7.0847468e-07 4.6759802e-05 -6.2509868e-05 1.787549e-05 -379.03275 0 Loop time of 7.99101 on 1 procs for 876 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 = -379.030071856 -379.032754707 -379.032754707 Force two-norm initial, final = 0.968889 7.20537e-08 Force max component initial, final = 0.772205 5.51874e-08 Final line search alpha, max atom move = 1 5.51874e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8355 | 6.8355 | 6.8355 | 0.0 | 85.54 Neigh | 0.44611 | 0.44611 | 0.44611 | 0.0 | 5.58 Comm | 0.27269 | 0.27269 | 0.27269 | 0.0 | 3.41 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.02 Other | | 0.4345 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 117 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 : 1247082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247082 -378.93904 -378.93904 200.96569 -495.17025 167.65301 930.41432 -378.93904 0 1247100 -378.94117 -378.94117 -44.330377 2.3306969 -91.725054 -43.596773 -378.94117 0 1247200 -378.94187 -378.94187 -11.10366 -9.1366593 -9.3551292 -14.81919 -378.94187 0 1247300 -378.94191 -378.94191 0.52371212 0.94892972 2.4784709 -1.8562643 -378.94191 0 1247400 -378.94191 -378.94191 0.71699426 -0.60680004 1.117246 1.6405368 -378.94191 0 1247500 -378.94191 -378.94191 0.00050155485 0.45032368 0.019373683 -0.4681927 -378.94191 0 1247600 -378.94191 -378.94191 0.0024059978 -0.022062618 0.01610924 0.013171372 -378.94191 0 1247659 -378.94191 -378.94191 -0.0028202126 0.0023655708 -0.01926696 0.0084407513 -378.94191 0 Loop time of 5.55492 on 1 procs for 577 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.939043214 -378.941907908 -378.941907908 Force two-norm initial, final = 0.973619 3.90872e-05 Force max component initial, final = 0.821515 1.70147e-05 Final line search alpha, max atom move = 1 1.70147e-05 Iterations, force evaluations = 577 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3973 | 4.3973 | 4.3973 | 0.0 | 79.16 Neigh | 0.59 | 0.59 | 0.59 | 0.0 | 10.62 Comm | 0.19489 | 0.19489 | 0.19489 | 0.0 | 3.51 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.02 Other | | 0.3712 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247659 -378.86436 -378.86436 147.92051 -297.29922 132.20046 608.86029 -378.86436 0 1247700 -378.86582 -378.86582 7.7554991 -4.4345148 -5.4101703 33.111182 -378.86582 0 1247800 -378.86592 -378.86592 10.687522 14.43143 13.46599 4.165146 -378.86592 0 1247900 -378.86592 -378.86592 1.1243736 1.3896927 1.5409623 0.44246566 -378.86592 0 1248000 -378.86592 -378.86592 -0.42101807 -0.39913948 -0.15206685 -0.71184789 -378.86592 0 1248100 -378.86592 -378.86592 -0.024348908 0.11191006 -0.071218334 -0.11373845 -378.86592 0 1248200 -378.86592 -378.86592 -0.12131935 -0.11608306 -0.16741167 -0.080463311 -378.86592 0 1248300 -378.86592 -378.86592 -0.0061842108 -0.007979042 -0.0022305742 -0.0083430162 -378.86592 0 1248400 -378.86592 -378.86592 0.0011336442 0.0030978929 0.00079076339 -0.0004877237 -378.86592 0 1248459 -378.86592 -378.86592 -3.274582e-06 2.0911919e-05 -2.3445148e-05 -7.2905163e-06 -378.86592 0 Loop time of 7.23478 on 1 procs for 800 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 = -378.864360875 -378.865920604 -378.865920604 Force two-norm initial, final = 0.642016 2.89105e-08 Force max component initial, final = 0.537742 2.07087e-08 Final line search alpha, max atom move = 1 2.07087e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0029 | 6.0029 | 6.0029 | 0.0 | 82.97 Neigh | 0.44083 | 0.44083 | 0.44083 | 0.0 | 6.09 Comm | 0.21312 | 0.21312 | 0.21312 | 0.0 | 2.95 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.01 Modify | 0.034315 | 0.034315 | 0.034315 | 0.0 | 0.47 Other | | 0.5432 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1248459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248459 -378.80684 -378.80684 42.785723 -326.55005 99.350964 355.55626 -378.80684 0 1248500 -378.80754 -378.80754 59.116125 -0.37040735 100.86315 76.855634 -378.80754 0 1248600 -378.80757 -378.80757 3.5633306 4.1368793 1.818267 4.7348457 -378.80757 0 1248700 -378.80758 -378.80758 -0.91393454 -1.5998483 0.68606261 -1.8280179 -378.80758 0 1248800 -378.80758 -378.80758 0.28384243 0.52979392 0.1486384 0.17309496 -378.80758 0 1248900 -378.80758 -378.80758 2.008436e-05 0.00022100125 0.00018575054 -0.00034649871 -378.80758 0 1249000 -378.80758 -378.80758 6.3472775e-06 5.9743743e-06 6.8379386e-06 6.2295196e-06 -378.80758 0 1249100 -378.80758 -378.80758 1.4301677e-09 1.939375e-08 -5.7755458e-10 -1.4525693e-08 -378.80758 0 1249113 -378.80758 -378.80758 1.9180344e-08 1.5827435e-08 4.300989e-08 -1.2962921e-09 -378.80758 0 Loop time of 5.97921 on 1 procs for 654 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 = -378.806837007 -378.807575313 -378.807575313 Force two-norm initial, final = 0.459869 4.31846e-11 Force max component initial, final = 0.314079 3.79917e-11 Final line search alpha, max atom move = 1 3.79917e-11 Iterations, force evaluations = 654 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.911 | 4.911 | 4.911 | 0.0 | 82.13 Neigh | 0.27558 | 0.27558 | 0.27558 | 0.0 | 4.61 Comm | 0.25261 | 0.25261 | 0.25261 | 0.0 | 4.22 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.02 Other | | 0.5382 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1249113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249113 -378.76836 -378.76836 53.656134 -227.34353 37.421261 350.89067 -378.76836 0 1249200 -378.76874 -378.76874 -3.8097653 -4.6259189 -4.6057466 -2.1976303 -378.76874 0 1249300 -378.76874 -378.76874 -1.6949015 -3.3515949 -3.6487923 1.9156827 -378.76874 0 1249400 -378.76874 -378.76874 0.070508057 -0.15437292 -0.44696784 0.81286493 -378.76874 0 1249500 -378.76874 -378.76874 0.017659982 0.14319808 -0.047686298 -0.04253184 -378.76874 0 1249600 -378.76874 -378.76874 0.0030084397 0.0036886251 0.0094963601 -0.004159666 -378.76874 0 1249700 -378.76874 -378.76874 6.5175828e-05 -0.00018913413 0.00051015774 -0.00012549612 -378.76874 0 1249800 -378.76874 -378.76874 0.00013517309 0.00015150796 6.501046e-05 0.00018900085 -378.76874 0 1249900 -378.76874 -378.76874 -1.1054027e-08 4.0220222e-09 -1.9611672e-08 -1.757243e-08 -378.76874 0 1249953 -378.76874 -378.76874 2.3618654e-08 -8.411305e-09 4.1958227e-09 7.5071443e-08 -378.76874 0 Loop time of 7.27323 on 1 procs for 840 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 = -378.768356781 -378.768744271 -378.768744271 Force two-norm initial, final = 0.383752 6.88317e-11 Force max component initial, final = 0.309974 6.63136e-11 Final line search alpha, max atom move = 1 6.63136e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2736 | 6.2736 | 6.2736 | 0.0 | 86.26 Neigh | 0.16517 | 0.16517 | 0.16517 | 0.0 | 2.27 Comm | 0.2195 | 0.2195 | 0.2195 | 0.0 | 3.02 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.03 Other | | 0.6128 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1249953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249953 -378.75133 -378.75133 12.442805 -105.97664 -1.305076 144.61014 -378.75133 0 1250000 -378.7514 -378.7514 14.415617 15.139968 5.6461246 22.46076 -378.7514 0 1250100 -378.7514 -378.7514 0.84344132 1.0048916 0.1858593 1.3395731 -378.7514 0 1250200 -378.7514 -378.7514 0.031149392 0.13213135 -0.033977984 -0.0047051924 -378.7514 0 1250300 -378.7514 -378.7514 0.070222053 0.069355567 0.12567926 0.015631331 -378.7514 0 1250400 -378.7514 -378.7514 0.00015187845 9.7340036e-05 6.8857655e-05 0.00028943767 -378.7514 0 1250500 -378.7514 -378.7514 9.0609119e-07 -2.8065194e-06 1.8803054e-06 3.6444876e-06 -378.7514 0 1250574 -378.7514 -378.7514 9.1729157e-08 1.3681516e-07 9.9825873e-08 3.8546435e-08 -378.7514 0 Loop time of 5.36807 on 1 procs for 621 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.751334831 -378.751404423 -378.751404423 Force two-norm initial, final = 0.163663 1.55548e-10 Force max component initial, final = 0.127754 1.20875e-10 Final line search alpha, max atom move = 1 1.20875e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3206 | 4.3206 | 4.3206 | 0.0 | 80.49 Neigh | 0.15585 | 0.15585 | 0.15585 | 0.0 | 2.90 Comm | 0.13396 | 0.13396 | 0.13396 | 0.0 | 2.50 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.02 Other | | 0.756 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 1250574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250574 -378.75611 -378.75611 -29.603284 -0.58704055 23.003979 -111.22679 -378.75611 0 1250600 -378.75615 -378.75615 -18.634635 -7.609973 -17.5953 -30.698633 -378.75615 0 1250700 -378.75615 -378.75615 -2.4796332 1.0112859 -3.4231693 -5.0270161 -378.75615 0 1250800 -378.75615 -378.75615 -1.0704626 -2.2116328 -2.3130882 1.3133331 -378.75615 0 1250900 -378.75616 -378.75616 0.09121922 0.39932683 0.29506885 -0.42073803 -378.75616 0 1251000 -378.75616 -378.75616 -0.0023063224 0.022203375 -0.007824838 -0.021297504 -378.75616 0 1251100 -378.75616 -378.75616 0.00098251742 0.0011984748 0.0019827663 -0.00023368888 -378.75616 0 1251183 -378.75616 -378.75616 6.5313459e-05 1.7685004e-05 3.4533616e-05 0.00014372176 -378.75616 0 Loop time of 5.24908 on 1 procs for 609 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 = -378.756107116 -378.756155396 -378.756155396 Force two-norm initial, final = 0.104269 1.96172e-07 Force max component initial, final = 0.0982636 1.26973e-07 Final line search alpha, max atom move = 1 1.26973e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4031 | 4.4031 | 4.4031 | 0.0 | 83.88 Neigh | 0.12388 | 0.12388 | 0.12388 | 0.0 | 2.36 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 2.87 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.02 Other | | 0.5701 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251183 -378.78367 -378.78367 -74.363511 114.70269 -15.402944 -322.39028 -378.78367 0 1251200 -378.7839 -378.7839 -62.362031 -19.153034 -116.60507 -51.327991 -378.7839 0 1251300 -378.78395 -378.78395 10.820471 6.7315963 12.372058 13.357758 -378.78395 0 1251400 -378.78395 -378.78395 0.90715799 1.0811543 0.57643765 1.063882 -378.78395 0 1251500 -378.78395 -378.78395 0.018244623 0.038321274 0.013590746 0.0028218478 -378.78395 0 1251600 -378.78395 -378.78395 -0.0012424364 -0.0013661648 -0.0010571878 -0.0013039565 -378.78395 0 1251700 -378.78395 -378.78395 1.3461778e-07 -3.2244193e-08 1.3278599e-07 3.0331153e-07 -378.78395 0 1251739 -378.78395 -378.78395 2.9863275e-09 -2.750255e-08 -1.093966e-07 1.4585814e-07 -378.78395 0 Loop time of 5.01854 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 = -378.783670294 -378.783950663 -378.783950663 Force two-norm initial, final = 0.313113 1.8004e-10 Force max component initial, final = 0.284809 1.2886e-10 Final line search alpha, max atom move = 1 1.2886e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1991 | 4.1991 | 4.1991 | 0.0 | 83.67 Neigh | 0.28313 | 0.28313 | 0.28313 | 0.0 | 5.64 Comm | 0.12166 | 0.12166 | 0.12166 | 0.0 | 2.42 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.02 Other | | 0.4132 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 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 : 1251739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251739 -378.83223 -378.83223 -90.413325 274.79007 -79.149374 -466.88067 -378.83223 0 1251800 -378.8329 -378.8329 48.016987 51.681061 41.479053 50.890847 -378.8329 0 1251900 -378.83293 -378.83293 -3.7243023 -22.977441 3.6499586 8.1545759 -378.83293 0 1252000 -378.83294 -378.83294 -0.020251257 0.0091491407 0.091245318 -0.16114823 -378.83294 0 1252080 -378.83294 -378.83294 -0.0046672921 -0.010343948 0.0021503513 -0.0058082793 -378.83294 0 Loop time of 3.34787 on 1 procs for 341 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 = -378.832232173 -378.832935554 -378.832935554 Force two-norm initial, final = 0.501424 1.36086e-05 Force max component initial, final = 0.412428 9.13565e-06 Final line search alpha, max atom move = 1 9.13565e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5262 | 2.5262 | 2.5262 | 0.0 | 75.46 Neigh | 0.329 | 0.329 | 0.329 | 0.0 | 9.83 Comm | 0.16403 | 0.16403 | 0.16403 | 0.0 | 4.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.3278 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 1252080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252080 -378.89955 -378.89955 -148.67375 343.87708 -142.94865 -646.94968 -378.89955 0 1252100 -378.90067 -378.90067 153.10295 251.46197 179.40187 28.445007 -378.90067 0 1252200 -378.9009 -378.9009 0.52161248 -1.6583953 0.89928366 2.3239491 -378.9009 0 1252300 -378.90091 -378.90091 0.70441829 -0.41313389 0.44488408 2.0815047 -378.90091 0 1252400 -378.90091 -378.90091 -0.85510122 0.87510731 -1.9386505 -1.5017604 -378.90091 0 1252500 -378.90091 -378.90091 -0.27705741 -0.36550488 -0.088021772 -0.37764557 -378.90091 0 1252529 -378.90091 -378.90091 0.0095957047 -0.0081562315 0.0038224572 0.033120888 -378.90091 0 Loop time of 4.24385 on 1 procs for 449 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 = -378.899549797 -378.900909064 -378.900909064 Force two-norm initial, final = 0.684251 6.22241e-05 Force max component initial, final = 0.571445 2.92574e-05 Final line search alpha, max atom move = 1 2.92574e-05 Iterations, force evaluations = 449 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3854 | 3.3854 | 3.3854 | 0.0 | 79.77 Neigh | 0.36339 | 0.36339 | 0.36339 | 0.0 | 8.56 Comm | 0.096741 | 0.096741 | 0.096741 | 0.0 | 2.28 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.02 Other | | 0.3971 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 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 : 1252529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252529 -378.98513 -378.98513 -231.57083 346.71433 -187.76106 -853.66576 -378.98513 0 1252600 -378.98722 -378.98722 -29.861134 -23.674391 -23.617872 -42.29114 -378.98722 0 1252700 -378.98735 -378.98735 -1.8560741 -3.0452884 -5.6449075 3.1219736 -378.98735 0 1252800 -378.98736 -378.98736 0.5345212 -0.64638511 0.70814689 1.5418018 -378.98736 0 1252900 -378.98736 -378.98736 0.23902292 -0.79626822 0.57835063 0.93498635 -378.98736 0 1253000 -378.98736 -378.98736 0.10024977 -0.54748852 -0.040387787 0.88862563 -378.98736 0 1253100 -378.98736 -378.98736 -0.28181016 -0.26529644 -0.22366703 -0.35646702 -378.98736 0 1253174 -378.98736 -378.98736 -0.00029607573 0.0010729319 0.0010610625 -0.0030222216 -378.98736 0 Loop time of 6.32079 on 1 procs for 645 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.98512659 -378.987359227 -378.987359227 Force two-norm initial, final = 0.861156 6.74534e-06 Force max component initial, final = 0.753931 2.66931e-06 Final line search alpha, max atom move = 1 2.66931e-06 Iterations, force evaluations = 645 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.472 | 4.472 | 4.472 | 0.0 | 70.75 Neigh | 0.73298 | 0.73298 | 0.73298 | 0.0 | 11.60 Comm | 0.31717 | 0.31717 | 0.31717 | 0.0 | 5.02 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.28 Other | | 0.7806 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 166 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 : 1253174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253174 -379.08424 -379.08424 -232.35131 437.26197 -182.93104 -951.38486 -379.08424 0 1253200 -379.08703 -379.08703 -55.351987 74.860271 48.826117 -289.74235 -379.08703 0 1253300 -379.0875 -379.0875 1.973859 -5.8459223 4.4134737 7.3540255 -379.0875 0 1253400 -379.08752 -379.08752 -1.2413406 -3.4596626 -4.8251661 4.5608069 -379.08752 0 1253500 -379.08752 -379.08752 -0.35584644 0.51458513 -1.4795569 -0.10256756 -379.08752 0 1253600 -379.08752 -379.08752 0.14603314 0.29615269 0.23202934 -0.090082616 -379.08752 0 1253700 -379.08752 -379.08752 -0.55789702 -0.31516606 -0.48570119 -0.87282382 -379.08752 0 1253800 -379.08752 -379.08752 0.043135964 -0.063494013 4.0239491e-05 0.19286167 -379.08752 0 1253900 -379.08752 -379.08752 0.0082044493 0.0072263459 0.0085658643 0.0088211376 -379.08752 0 1254000 -379.08752 -379.08752 4.8868796e-05 0.00010104298 3.5217119e-05 1.0346285e-05 -379.08752 0 1254100 -379.08752 -379.08752 2.1865624e-07 -8.4212759e-07 -1.5911342e-06 3.0892305e-06 -379.08752 0 1254200 -379.08752 -379.08752 -7.9079045e-09 -4.080503e-09 2.83139e-09 -2.24746e-08 -379.08752 0 1254300 -379.08752 -379.08752 -8.8773677e-10 4.4618855e-10 -6.84545e-10 -2.4248539e-09 -379.08752 0 1254318 -379.08752 -379.08752 2.5667359e-09 3.4845264e-09 1.1049137e-09 3.1107676e-09 -379.08752 0 Loop time of 10.2779 on 1 procs for 1144 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 = -379.084238345 -379.087520675 -379.087520675 Force two-norm initial, final = 0.972558 5.2693e-12 Force max component initial, final = 0.84006 3.07527e-12 Final line search alpha, max atom move = 1 3.07527e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7145 | 8.7145 | 8.7145 | 0.0 | 84.79 Neigh | 0.5549 | 0.5549 | 0.5549 | 0.0 | 5.40 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 1.65 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.01 Modify | 0.0025249 | 0.0025249 | 0.0025249 | 0.0 | 0.02 Other | | 0.8361 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 115 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 : 1254318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254318 -379.19077 -379.19077 -171.8979 513.49185 -93.47494 -935.71062 -379.19077 0 1254400 -379.19399 -379.19399 48.466532 17.122075 16.875534 111.40199 -379.19399 0 1254500 -379.19413 -379.19413 6.3276464 0.080656976 -1.1378853 20.040167 -379.19413 0 1254600 -379.19414 -379.19414 -3.7273438 -0.98948287 3.6784787 -13.871027 -379.19414 0 1254700 -379.19414 -379.19414 0.12494819 0.22617458 0.45713607 -0.30846608 -379.19414 0 1254800 -379.19414 -379.19414 0.0045302168 -0.0043959489 0.0067989094 0.01118769 -379.19414 0 1254900 -379.19414 -379.19414 2.1451782e-05 2.7903457e-05 5.8398111e-06 3.0612078e-05 -379.19414 0 1254920 -379.19414 -379.19414 4.9480416e-05 0.000140569 4.0991093e-06 3.7731422e-06 -379.19414 0 Loop time of 6.2546 on 1 procs for 602 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.190774873 -379.194137861 -379.194137861 Force two-norm initial, final = 0.981993 1.2505e-07 Force max component initial, final = 0.826001 1.24028e-07 Final line search alpha, max atom move = 1 1.24028e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.576 | 4.576 | 4.576 | 0.0 | 73.16 Neigh | 1.0533 | 1.0533 | 1.0533 | 0.0 | 16.84 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 2.68 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.02 Other | | 0.456 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 219 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254920 -379.29697 -379.29697 -217.77393 486.70042 -207.31224 -932.70998 -379.29697 0 1255000 -379.29982 -379.29982 23.276655 9.8679327 4.6536127 55.308419 -379.29982 0 1255100 -379.29996 -379.29996 -4.2337386 5.5547025 -7.4461264 -10.809792 -379.29996 0 1255200 -379.29996 -379.29996 0.33977418 0.66321145 0.23987809 0.11623301 -379.29996 0 1255300 -379.29996 -379.29996 -0.023220311 -0.064229695 -0.05087984 0.045448603 -379.29996 0 1255400 -379.29996 -379.29996 0.003904844 0.0035444149 0.0036901957 0.0044799214 -379.29996 0 1255433 -379.29996 -379.29996 -0.019685865 -0.017177034 -0.012423872 -0.02945669 -379.29996 0 Loop time of 5.56534 on 1 procs for 513 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 = -379.29696831 -379.299962396 -379.299962396 Force two-norm initial, final = 0.982819 3.20698e-05 Force max component initial, final = 0.823174 2.60009e-05 Final line search alpha, max atom move = 1 2.60009e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7414 | 3.7414 | 3.7414 | 0.0 | 67.23 Neigh | 1.0429 | 1.0429 | 1.0429 | 0.0 | 18.74 Comm | 0.34643 | 0.34643 | 0.34643 | 0.0 | 6.22 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.02 Other | | 0.4331 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 Neighbor list builds = 230 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255433 -379.39211 -379.39211 -171.62413 506.30202 -196.808 -824.36642 -379.39211 0 1255500 -379.39441 -379.39441 79.954425 73.414338 137.54085 28.908081 -379.39441 0 1255600 -379.39453 -379.39453 30.214007 22.949074 38.695266 28.99768 -379.39453 0 1255700 -379.39453 -379.39453 -1.3015173 -3.9976567 -1.223888 1.3169929 -379.39453 0 1255800 -379.39453 -379.39453 -0.23397997 -0.21847715 -0.25491777 -0.228545 -379.39453 0 1255900 -379.39453 -379.39453 -0.0032641451 -0.0043851466 -0.0021752705 -0.0032320181 -379.39453 0 1256000 -379.39453 -379.39453 -4.5326917e-06 -4.2349561e-06 -4.8340941e-06 -4.5290249e-06 -379.39453 0 1256047 -379.39453 -379.39453 -7.0146888e-10 3.019572e-06 -3.3052708e-06 2.8359441e-07 -379.39453 0 Loop time of 6.25338 on 1 procs for 614 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 = -379.392109033 -379.394531282 -379.394531282 Force two-norm initial, final = 0.902827 4.07968e-09 Force max component initial, final = 0.727416 2.91655e-09 Final line search alpha, max atom move = 1 2.91655e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6614 | 4.6614 | 4.6614 | 0.0 | 74.54 Neigh | 0.90232 | 0.90232 | 0.90232 | 0.0 | 14.43 Comm | 0.19528 | 0.19528 | 0.19528 | 0.0 | 3.12 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.02 Other | | 0.4926 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 200 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256047 -379.46652 -379.46652 -131.69328 429.08327 -180.06349 -644.09962 -379.46652 0 1256100 -379.46793 -379.46793 83.051138 54.433982 85.27259 109.44684 -379.46793 0 1256200 -379.46806 -379.46806 -1.0199237 -1.7146618 -5.1909397 3.8458304 -379.46806 0 1256300 -379.46806 -379.46806 0.13375007 0.2844727 -0.046838831 0.16361634 -379.46806 0 1256400 -379.46806 -379.46806 -0.011150086 -0.13375546 -0.22212118 0.32242638 -379.46806 0 1256500 -379.46806 -379.46806 -1.827466e-05 -6.1152223e-05 -7.5003268e-05 8.1331511e-05 -379.46806 0 1256600 -379.46806 -379.46806 -1.6166913e-07 3.179987e-07 8.9882871e-07 -1.7018348e-06 -379.46806 0 1256688 -379.46806 -379.46806 3.3048298e-09 1.0674998e-08 -6.0130481e-08 5.9369972e-08 -379.46806 0 Loop time of 5.92153 on 1 procs for 641 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 = -379.466522861 -379.46805663 -379.46805663 Force two-norm initial, final = 0.725845 1.13509e-10 Force max component initial, final = 0.568265 5.30522e-11 Final line search alpha, max atom move = 1 5.30522e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7195 | 4.7195 | 4.7195 | 0.0 | 79.70 Neigh | 0.40003 | 0.40003 | 0.40003 | 0.0 | 6.76 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 3.18 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.02 Other | | 0.6122 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1256688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256688 -379.51143 -379.51143 -124.71425 256.86433 -182.81929 -448.18778 -379.51143 0 1256700 -379.51187 -379.51187 145.72289 79.385834 128.24049 229.54236 -379.51187 0 1256800 -379.51209 -379.51209 2.6206026 -5.5700357 -8.2077408 21.639584 -379.51209 0 1256900 -379.51211 -379.51211 -0.72568359 5.5359346 -1.950739 -5.7622463 -379.51211 0 1257000 -379.51211 -379.51211 0.22211393 0.35228057 -0.21050078 0.524562 -379.51211 0 1257100 -379.51211 -379.51211 -0.016338966 -0.037201084 0.0029320436 -0.014747857 -379.51211 0 1257200 -379.51211 -379.51211 0.00036697031 -0.0048155824 0.0031740046 0.0027424887 -379.51211 0 1257300 -379.51211 -379.51211 -1.3185162e-05 -0.00013537268 2.1490152e-05 7.4327042e-05 -379.51211 0 1257363 -379.51211 -379.51211 -1.8928485e-06 -1.3847463e-05 2.6580693e-06 5.5108479e-06 -379.51211 0 Loop time of 6.5182 on 1 procs for 675 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 = -379.511432932 -379.5121148 -379.5121148 Force two-norm initial, final = 0.49843 1.41012e-08 Force max component initial, final = 0.395376 1.22124e-08 Final line search alpha, max atom move = 1 1.22124e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0956 | 5.0956 | 5.0956 | 0.0 | 78.17 Neigh | 0.80962 | 0.80962 | 0.80962 | 0.0 | 12.42 Comm | 0.17992 | 0.17992 | 0.17992 | 0.0 | 2.76 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.02 Other | | 0.4313 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257363 -379.52153 -379.52153 -15.346024 197.58821 -114.07197 -129.55432 -379.52153 0 1257400 -379.52162 -379.52162 -1.5652651 16.70039 17.071415 -38.467601 -379.52162 0 1257500 -379.52163 -379.52163 -0.47781347 -2.9138372 -2.0459616 3.5263584 -379.52163 0 1257600 -379.52164 -379.52164 0.67092293 2.0431757 -0.67354813 0.64314123 -379.52164 0 1257700 -379.52164 -379.52164 0.25948614 0.21063705 0.38815793 0.17966344 -379.52164 0 1257758 -379.52164 -379.52164 0.0093929816 0.014907635 0.0096913678 0.0035799416 -379.52164 0 Loop time of 3.60382 on 1 procs for 395 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 = -379.521528009 -379.521637986 -379.521637986 Force two-norm initial, final = 0.235127 3.0946e-05 Force max component initial, final = 0.174288 1.3148e-05 Final line search alpha, max atom move = 1 1.3148e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0585 | 3.0585 | 3.0585 | 0.0 | 84.87 Neigh | 0.20918 | 0.20918 | 0.20918 | 0.0 | 5.80 Comm | 0.14284 | 0.14284 | 0.14284 | 0.0 | 3.96 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.1923 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1257758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257758 -379.49527 -379.49527 47.591929 -42.576114 -95.325192 280.67709 -379.49527 0 1257800 -379.49552 -379.49552 11.35981 14.515992 13.288306 6.2751335 -379.49552 0 1257900 -379.49554 -379.49554 -1.6216657 -2.4940203 -1.5603368 -0.81064006 -379.49554 0 1258000 -379.49554 -379.49554 0.12205088 0.60748619 0.26138642 -0.50271997 -379.49554 0 1258100 -379.49554 -379.49554 0.085377203 -0.19745772 -0.21942122 0.67301054 -379.49554 0 1258200 -379.49554 -379.49554 0.069635981 0.0070316336 -0.0020966046 0.20397291 -379.49554 0 1258300 -379.49554 -379.49554 0.0054143313 -0.0013654895 -0.0072822936 0.024890777 -379.49554 0 1258400 -379.49554 -379.49554 -0.00025816975 -0.0028998157 -0.0046107491 0.0067360556 -379.49554 0 1258500 -379.49554 -379.49554 2.1228481e-05 -3.8723078e-05 4.7853044e-05 5.4555476e-05 -379.49554 0 1258600 -379.49554 -379.49554 -2.3981899e-08 -2.1924212e-08 1.5863494e-08 -6.588498e-08 -379.49554 0 1258662 -379.49554 -379.49554 7.7232792e-08 -2.7921248e-08 1.2541188e-07 1.3420775e-07 -379.49554 0 Loop time of 7.86859 on 1 procs for 904 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 = -379.49526851 -379.495544646 -379.495544646 Force two-norm initial, final = 0.274745 1.65663e-10 Force max component initial, final = 0.247576 1.18372e-10 Final line search alpha, max atom move = 1 1.18372e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3073 | 6.3073 | 6.3073 | 0.0 | 80.16 Neigh | 0.27398 | 0.27398 | 0.27398 | 0.0 | 3.48 Comm | 0.31412 | 0.31412 | 0.31412 | 0.0 | 3.99 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 0.02 Other | | 0.9708 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 1258662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258662 -379.43329 -379.43329 160.17432 -116.93256 -19.018829 616.47433 -379.43329 0 1258700 -379.43453 -379.43453 -13.489247 -3.4129174 -22.203103 -14.851721 -379.43453 0 1258800 -379.4346 -379.4346 10.170475 -8.2841959 16.434665 22.360956 -379.4346 0 1258900 -379.43461 -379.43461 -0.19704168 -0.68653668 0.23200015 -0.13658851 -379.43461 0 1259000 -379.43461 -379.43461 0.044946873 0.18748935 0.17591595 -0.22856468 -379.43461 0 1259100 -379.43461 -379.43461 -0.32376 -0.58262841 -0.07098133 -0.31767027 -379.43461 0 1259200 -379.43461 -379.43461 -0.015348966 0.12716153 -0.12185583 -0.051352603 -379.43461 0 1259252 -379.43461 -379.43461 -0.00094198534 0.0071331735 -0.0046455433 -0.0053135862 -379.43461 0 Loop time of 5.71507 on 1 procs for 590 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 = -379.433285107 -379.43460681 -379.43460681 Force two-norm initial, final = 0.578518 1.13025e-05 Force max component initial, final = 0.543792 6.29383e-06 Final line search alpha, max atom move = 1 6.29383e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3444 | 4.3444 | 4.3444 | 0.0 | 76.02 Neigh | 0.71545 | 0.71545 | 0.71545 | 0.0 | 12.52 Comm | 0.19845 | 0.19845 | 0.19845 | 0.0 | 3.47 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.02 Other | | 0.4552 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 140 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 : 1259252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259252 -379.34145 -379.34145 170.40362 -334.41426 9.09486 836.53026 -379.34145 0 1259300 -379.34392 -379.34392 3.5365179 23.712655 47.84925 -60.952351 -379.34392 0 1259400 -379.34431 -379.34431 15.942397 28.769084 14.027857 5.0302505 -379.34431 0 1259500 -379.34433 -379.34433 4.7129088 5.2931879 6.5336224 2.311916 -379.34433 0 1259600 -379.34433 -379.34433 -1.4229123 -3.3607299 0.70367506 -1.611682 -379.34433 0 1259700 -379.34433 -379.34433 -0.5006264 -0.79717883 -0.17047927 -0.5342211 -379.34433 0 1259800 -379.34433 -379.34433 -0.42139999 -0.81812207 0.26429767 -0.71037559 -379.34433 0 1259900 -379.34433 -379.34433 -0.019833548 -0.052214274 -0.068185502 0.06089913 -379.34433 0 1259974 -379.34433 -379.34433 0.015188772 0.0084615867 0.022847054 0.014257675 -379.34433 0 Loop time of 7.14868 on 1 procs for 722 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 = -379.341453504 -379.344333301 -379.344333301 Force two-norm initial, final = 0.830817 3.56944e-05 Force max component initial, final = 0.738022 2.01599e-05 Final line search alpha, max atom move = 1 2.01599e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4244 | 5.4244 | 5.4244 | 0.0 | 75.88 Neigh | 0.89657 | 0.89657 | 0.89657 | 0.0 | 12.54 Comm | 0.27544 | 0.27544 | 0.27544 | 0.0 | 3.85 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0016594 | 0.0016594 | 0.0016594 | 0.0 | 0.02 Other | | 0.5503 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 196 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259974 -379.23042 -379.23042 256.72194 -358.72135 42.574793 1086.3124 -379.23042 0 1260000 -379.23373 -379.23373 24.097011 70.641169 -12.822113 14.471978 -379.23373 0 1260100 -379.23413 -379.23413 -4.778151 -1.0754291 -1.5109447 -11.748079 -379.23413 0 1260200 -379.23417 -379.23417 5.2531128 8.4603625 2.878934 4.4200417 -379.23417 0 1260300 -379.23417 -379.23417 0.23358128 -1.4046788 1.3831351 0.72228752 -379.23417 0 1260400 -379.23417 -379.23417 -0.24044682 -0.11564934 -0.48290394 -0.12278718 -379.23417 0 1260500 -379.23417 -379.23417 -0.17440105 -0.20317488 0.017560925 -0.33758919 -379.23417 0 1260600 -379.23417 -379.23417 -0.16973707 -0.23560075 -0.22214434 -0.051466133 -379.23417 0 1260700 -379.23417 -379.23417 -0.0011443178 0.0085266091 -0.0091918529 -0.0027677097 -379.23417 0 1260800 -379.23417 -379.23417 -6.8660283e-06 3.727404e-05 1.0042723e-05 -6.7914848e-05 -379.23417 0 1260900 -379.23417 -379.23417 -1.1387198e-07 1.3252724e-06 2.023788e-06 -3.6906763e-06 -379.23417 0 1261000 -379.23417 -379.23417 1.0873304e-08 6.4769352e-08 -1.2501399e-08 -1.9648041e-08 -379.23417 0 1261100 -379.23417 -379.23417 5.0837401e-10 3.2137251e-09 -6.9048676e-10 -9.9811636e-10 -379.23417 0 1261114 -379.23417 -379.23417 7.0432572e-10 1.0190701e-08 -3.0916135e-09 -4.9861108e-09 -379.23417 0 Loop time of 10.3922 on 1 procs for 1140 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 = -379.230420828 -379.234174777 -379.234174777 Force two-norm initial, final = 1.05425 1.05941e-11 Force max component initial, final = 0.95861 8.99714e-12 Final line search alpha, max atom move = 1 8.99714e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4827 | 8.4827 | 8.4827 | 0.0 | 81.63 Neigh | 0.65814 | 0.65814 | 0.65814 | 0.0 | 6.33 Comm | 0.35459 | 0.35459 | 0.35459 | 0.0 | 3.41 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.01 Modify | 0.018916 | 0.018916 | 0.018916 | 0.0 | 0.18 Other | | 0.8773 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 130 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 : 1261114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261114 -379.10951 -379.10951 277.68318 -429.55836 68.015752 1194.5921 -379.10951 0 1261200 -379.11376 -379.11376 155.20409 251.70793 181.0753 32.82905 -379.11376 0 1261300 -379.11389 -379.11389 -0.19546228 -0.040401968 0.18728219 -0.73326707 -379.11389 0 1261400 -379.11389 -379.11389 0.49657324 1.3079687 -1.0317807 1.2135318 -379.11389 0 1261500 -379.11389 -379.11389 0.0014580241 -0.0032475617 0.0058088863 0.0018127476 -379.11389 0 1261591 -379.11389 -379.11389 -6.5078035e-05 -2.7970008e-05 -4.5192535e-05 -0.00012207156 -379.11389 0 Loop time of 4.85994 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 = -379.109513029 -379.113889587 -379.113889587 Force two-norm initial, final = 1.17011 1.6363e-07 Force max component initial, final = 1.05444 1.07733e-07 Final line search alpha, max atom move = 1 1.07733e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4801 | 3.4801 | 3.4801 | 0.0 | 71.61 Neigh | 0.78461 | 0.78461 | 0.78461 | 0.0 | 16.14 Comm | 0.20254 | 0.20254 | 0.20254 | 0.0 | 4.17 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.02 Other | | 0.3914 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 153 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 : 1261591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261591 -378.9865 -378.9865 261.37705 -486.19735 87.627439 1182.7011 -378.9865 0 1261600 -378.98948 -378.98948 18.290803 -184.96205 97.096785 142.73767 -378.98948 0 1261700 -378.99081 -378.99081 -3.22326 2.4687006 12.423493 -24.561973 -378.99081 0 1261800 -378.99087 -378.99087 -5.5151231 -5.7059289 -3.5734316 -7.2660088 -378.99087 0 1261900 -378.99087 -378.99087 0.29951592 0.71707506 -0.51860915 0.70008186 -378.99087 0 1262000 -378.99087 -378.99087 0.0035277069 0.014444135 0.015367807 -0.019228821 -378.99087 0 1262019 -378.99087 -378.99087 -0.0049024381 0.0022133813 -0.001944357 -0.014976338 -378.99087 0 Loop time of 4.36711 on 1 procs for 428 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 = -378.9865023 -378.990869216 -378.990869216 Force two-norm initial, final = 1.1808 1.7232e-05 Force max component initial, final = 1.04419 1.32204e-05 Final line search alpha, max atom move = 1 1.32204e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2902 | 3.2902 | 3.2902 | 0.0 | 75.34 Neigh | 0.65821 | 0.65821 | 0.65821 | 0.0 | 15.07 Comm | 0.070389 | 0.070389 | 0.070389 | 0.0 | 1.61 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.02 Other | | 0.347 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 1262019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262019 -378.86877 -378.86877 206.25854 -492.84184 91.779451 1019.838 -378.86877 0 1262100 -378.8727 -378.8727 19.36126 -12.462335 32.067202 38.478913 -378.8727 0 1262200 -378.87275 -378.87275 7.0122704 6.160681 7.4027036 7.4734266 -378.87275 0 1262300 -378.87276 -378.87276 -0.69903091 -0.44675788 -0.87184059 -0.77849426 -378.87276 0 1262400 -378.87276 -378.87276 -0.29557184 -1.531726 0.28629618 0.35871432 -378.87276 0 1262500 -378.87276 -378.87276 0.03437276 0.032674085 0.031437153 0.039007042 -378.87276 0 1262600 -378.87276 -378.87276 5.7348545e-05 9.3270404e-05 -2.7081351e-05 0.00010585658 -378.87276 0 1262700 -378.87276 -378.87276 1.1447337e-05 3.7260866e-05 7.1846504e-05 -7.476536e-05 -378.87276 0 1262764 -378.87276 -378.87276 1.889288e-08 -4.7669094e-07 4.6897656e-07 6.4393025e-08 -378.87276 0 Loop time of 7.04793 on 1 procs for 745 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 = -378.868773548 -378.872760453 -378.872760453 Force two-norm initial, final = 1.05275 9.63961e-10 Force max component initial, final = 0.900605 4.21151e-10 Final line search alpha, max atom move = 1 4.21151e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4702 | 5.4702 | 5.4702 | 0.0 | 77.61 Neigh | 0.66143 | 0.66143 | 0.66143 | 0.0 | 9.38 Comm | 0.30092 | 0.30092 | 0.30092 | 0.0 | 4.27 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.26 Other | | 0.5971 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 136 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 : 1262764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262764 -378.76179 -378.76179 140.60687 -511.30351 84.036735 849.08738 -378.76179 0 1262800 -378.76457 -378.76457 -11.511802 13.479832 13.754142 -61.769381 -378.76457 0 1262900 -378.76499 -378.76499 48.090115 18.703691 49.215093 76.351561 -378.76499 0 1263000 -378.76503 -378.76503 -6.1379773 -12.777513 4.0937076 -9.7301268 -378.76503 0 1263100 -378.76504 -378.76504 1.3635627 -0.92862311 2.0718412 2.9474701 -378.76504 0 1263200 -378.76504 -378.76504 0.13440131 0.064914743 -0.015612565 0.35390176 -378.76504 0 1263300 -378.76504 -378.76504 -0.078041033 -0.30591017 -0.031507183 0.10329425 -378.76504 0 1263400 -378.76504 -378.76504 -0.014205863 -0.015696885 -0.014448184 -0.01247252 -378.76504 0 1263424 -378.76504 -378.76504 0.0042051689 0.0040985493 0.018103631 -0.0095866734 -378.76504 0 Loop time of 6.61692 on 1 procs for 660 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 = -378.761793444 -378.765040296 -378.765040296 Force two-norm initial, final = 0.923971 2.72643e-05 Force max component initial, final = 0.749987 1.59933e-05 Final line search alpha, max atom move = 1 1.59933e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8263 | 4.8263 | 4.8263 | 0.0 | 72.94 Neigh | 0.8479 | 0.8479 | 0.8479 | 0.0 | 12.81 Comm | 0.26362 | 0.26362 | 0.26362 | 0.0 | 3.98 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.27 Other | | 0.6609 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 198 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263424 -378.67084 -378.67084 158.09787 -315.98857 77.613272 712.66891 -378.67084 0 1263500 -378.67314 -378.67314 116.22326 52.045791 94.442279 202.1817 -378.67314 0 1263600 -378.67326 -378.67326 4.3493603 3.0421236 6.1966807 3.8092765 -378.67326 0 1263700 -378.67327 -378.67327 4.0115769 0.72818495 4.8259112 6.4806347 -378.67327 0 1263800 -378.67328 -378.67328 2.1294837 2.606027 8.2021654 -4.4197414 -378.67328 0 1263900 -378.67328 -378.67328 0.35583966 -0.20990056 -0.25910329 1.5365228 -378.67328 0 1264000 -378.67328 -378.67328 -0.038989973 -0.038970072 -0.036496744 -0.041503102 -378.67328 0 1264100 -378.67328 -378.67328 0.0030387525 0.0045144117 0.00047325634 0.0041285895 -378.67328 0 1264134 -378.67328 -378.67328 -2.5770717e-05 0.0011855577 0.0004825118 -0.0017453816 -378.67328 0 Loop time of 6.63706 on 1 procs for 710 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 = -378.670841797 -378.673276208 -378.673276208 Force two-norm initial, final = 0.734706 2.12181e-06 Force max component initial, final = 0.62965 1.54196e-06 Final line search alpha, max atom move = 1 1.54196e-06 Iterations, force evaluations = 710 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1108 | 5.1108 | 5.1108 | 0.0 | 77.00 Neigh | 0.5992 | 0.5992 | 0.5992 | 0.0 | 9.03 Comm | 0.35565 | 0.35565 | 0.35565 | 0.0 | 5.36 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.02 Other | | 0.5695 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 126 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 : 1264134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264134 -378.59946 -378.59946 96.129387 -354.31925 10.972864 631.73455 -378.59946 0 1264200 -378.60077 -378.60077 16.545064 -6.0480848 14.450328 41.232948 -378.60077 0 1264300 -378.60081 -378.60081 19.125505 22.159404 15.807024 19.410086 -378.60081 0 1264400 -378.60081 -378.60081 1.0240123 0.69904081 0.91455447 1.4584417 -378.60081 0 1264500 -378.60081 -378.60081 0.018680264 0.089840878 0.29594979 -0.32974987 -378.60081 0 1264600 -378.60081 -378.60081 0.042254399 -0.090442081 -0.057692555 0.27489783 -378.60081 0 1264700 -378.60081 -378.60081 -0.023571399 0.0043065677 -0.0042793172 -0.070741449 -378.60081 0 1264782 -378.60081 -378.60081 0.0059633462 0.004195752 0.0030730932 0.010621193 -378.60081 0 Loop time of 5.90081 on 1 procs for 648 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 = -378.599457752 -378.600809033 -378.600809033 Force two-norm initial, final = 0.668526 1.05766e-05 Force max component initial, final = 0.55827 9.38539e-06 Final line search alpha, max atom move = 1 9.38539e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3226 | 4.3226 | 4.3226 | 0.0 | 73.25 Neigh | 0.40691 | 0.40691 | 0.40691 | 0.0 | 6.90 Comm | 0.33924 | 0.33924 | 0.33924 | 0.0 | 5.75 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.017679 | 0.017679 | 0.017679 | 0.0 | 0.30 Other | | 0.8142 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 1264782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264782 -378.54831 -378.54831 8.9269991 -263.42763 -61.383943 351.59257 -378.54831 0 1264800 -378.54883 -378.54883 -57.895386 -2.5430368 -122.28797 -48.855153 -378.54883 0 1264900 -378.54894 -378.54894 -1.1499419 -2.9941019 -1.06967 0.61394616 -378.54894 0 1265000 -378.54895 -378.54895 0.76555796 1.0722588 0.83055678 0.39385828 -378.54895 0 1265100 -378.54895 -378.54895 0.023144928 0.16356648 0.45730439 -0.55143609 -378.54895 0 1265200 -378.54895 -378.54895 0.021936889 0.023943416 0.021135662 0.020731588 -378.54895 0 1265300 -378.54895 -378.54895 0.00068283542 0.00024375806 0.00095315002 0.00085159817 -378.54895 0 1265327 -378.54895 -378.54895 -1.8566802e-05 -3.4476525e-05 -5.2483626e-05 3.1259746e-05 -378.54895 0 Loop time of 4.89224 on 1 procs for 545 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 = -378.548306746 -378.548945377 -378.548945377 Force two-norm initial, final = 0.411756 9.51009e-08 Force max component initial, final = 0.310743 4.63889e-08 Final line search alpha, max atom move = 1 4.63889e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0949 | 4.0949 | 4.0949 | 0.0 | 83.70 Neigh | 0.25172 | 0.25172 | 0.25172 | 0.0 | 5.15 Comm | 0.14898 | 0.14898 | 0.14898 | 0.0 | 3.05 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.02 Other | | 0.3952 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 1265327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265327 -378.51916 -378.51916 13.199139 -105.48357 59.681867 85.399121 -378.51916 0 1265400 -378.51931 -378.51931 0.65630425 7.9326143 1.3590967 -7.3227982 -378.51931 0 1265500 -378.51932 -378.51932 0.041466154 2.30882 0.64412549 -2.828547 -378.51932 0 1265600 -378.51932 -378.51932 0.40528663 0.45696743 0.60567641 0.15321606 -378.51932 0 1265700 -378.51932 -378.51932 0.0042277162 0.0028789557 0.0061125076 0.0036916853 -378.51932 0 1265800 -378.51932 -378.51932 1.9952929e-05 -6.0232045e-05 -0.00018641446 0.00030650529 -378.51932 0 1265900 -378.51932 -378.51932 5.7773017e-07 -8.4202613e-06 8.5492127e-06 1.6042392e-06 -378.51932 0 1265939 -378.51932 -378.51932 -1.0301444e-05 -1.7717684e-05 -1.2577623e-05 -6.0902621e-07 -378.51932 0 Loop time of 5.28881 on 1 procs for 612 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.519157718 -378.519318366 -378.519318366 Force two-norm initial, final = 0.149345 1.92486e-08 Force max component initial, final = 0.0932342 1.56611e-08 Final line search alpha, max atom move = 1 1.56611e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.68 | 4.68 | 4.68 | 0.0 | 88.49 Neigh | 0.13261 | 0.13261 | 0.13261 | 0.0 | 2.51 Comm | 0.16242 | 0.16242 | 0.16242 | 0.0 | 3.07 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.03 Other | | 0.3121 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1265939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265939 -378.51306 -378.51306 38.786549 21.859449 40.229297 54.270901 -378.51306 0 1266000 -378.51308 -378.51308 -1.6808144 -5.3088516 -4.8055876 5.0719961 -378.51308 0 1266100 -378.51308 -378.51308 -0.97108228 -0.094722136 -0.52787172 -2.290653 -378.51308 0 1266200 -378.51308 -378.51308 0.066547716 0.12212842 -0.36351912 0.44103385 -378.51308 0 1266300 -378.51308 -378.51308 0.043538199 0.076741628 0.063459751 -0.0095867822 -378.51308 0 1266400 -378.51308 -378.51308 -3.1272208e-07 0.00010882418 -0.00016575479 5.5992452e-05 -378.51308 0 1266500 -378.51308 -378.51308 1.0254987e-08 5.6297109e-08 5.1663947e-08 -7.7196096e-08 -378.51308 0 1266600 -378.51308 -378.51308 -4.3267248e-09 -1.0732836e-08 7.6695355e-09 -9.9168736e-09 -378.51308 0 1266664 -378.51308 -378.51308 -7.68061e-09 -5.769628e-09 -2.2252802e-09 -1.5046922e-08 -378.51308 0 Loop time of 6.10597 on 1 procs for 725 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 = -378.513057993 -378.513080987 -378.513080987 Force two-norm initial, final = 0.0671905 1.48973e-11 Force max component initial, final = 0.0479696 1.33001e-11 Final line search alpha, max atom move = 1 1.33001e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8686 | 4.8686 | 4.8686 | 0.0 | 79.73 Neigh | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.62 Comm | 0.27788 | 0.27788 | 0.27788 | 0.0 | 4.55 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.034079 | 0.034079 | 0.034079 | 0.0 | 0.56 Other | | 0.8875 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266664 -378.53064 -378.53064 -126.41511 -38.022918 -81.235382 -259.98703 -378.53064 0 1266700 -378.53082 -378.53082 -2.9546123 29.806078 -12.293428 -26.376487 -378.53082 0 1266800 -378.53083 -378.53083 3.3030328 1.0967566 2.7131531 6.0991885 -378.53083 0 1266900 -378.53083 -378.53083 -2.8243431 -1.6596595 -0.51728348 -6.2960864 -378.53083 0 1267000 -378.53083 -378.53083 0.093919804 -0.33539665 0.25066456 0.3664915 -378.53083 0 1267100 -378.53083 -378.53083 -0.013050704 0.17082961 -0.13494811 -0.075033614 -378.53083 0 1267200 -378.53083 -378.53083 -0.00023276025 0.0011587702 -0.0010644843 -0.00079256665 -378.53083 0 1267300 -378.53083 -378.53083 -0.00018088428 -0.00020077574 -6.1367073e-05 -0.00028051002 -378.53083 0 1267400 -378.53083 -378.53083 -5.6313763e-06 -9.7534624e-06 -2.3426471e-05 1.6285804e-05 -378.53083 0 1267500 -378.53083 -378.53083 -4.9680601e-09 -4.7252871e-09 -9.287478e-09 -8.9141502e-10 -378.53083 0 1267588 -378.53083 -378.53083 -3.4331699e-09 1.9900449e-09 -1.201591e-08 -2.7364493e-10 -378.53083 0 Loop time of 8.09312 on 1 procs for 924 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 = -378.53063899 -378.530834982 -378.530834982 Force two-norm initial, final = 0.251606 1.13322e-11 Force max component initial, final = 0.229808 1.06202e-11 Final line search alpha, max atom move = 1 1.06202e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0774 | 7.0774 | 7.0774 | 0.0 | 87.45 Neigh | 0.23788 | 0.23788 | 0.23788 | 0.0 | 2.94 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 2.08 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0021207 | 0.0021207 | 0.0021207 | 0.0 | 0.03 Other | | 0.607 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1267588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267588 -378.57228 -378.57228 -55.393662 184.64897 51.295359 -402.12531 -378.57228 0 1267600 -378.57265 -378.57265 6.0553411 199.82509 -131.27207 -50.387003 -378.57265 0 1267700 -378.57277 -378.57277 13.779437 14.757761 14.401169 12.179382 -378.57277 0 1267800 -378.57277 -378.57277 0.21531924 2.0126672 2.1303487 -3.4970581 -378.57277 0 1267900 -378.57277 -378.57277 -0.013457042 -0.19631753 0.29786337 -0.14191697 -378.57277 0 1268000 -378.57277 -378.57277 -0.0045219006 0.0099647213 -0.04801239 0.024481967 -378.57277 0 1268085 -378.57277 -378.57277 -6.4123953e-05 -5.7713551e-05 -5.6706524e-05 -7.7951783e-05 -378.57277 0 Loop time of 4.51417 on 1 procs for 497 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 = -378.572280495 -378.572772919 -378.572772919 Force two-norm initial, final = 0.409251 1.2971e-07 Force max component initial, final = 0.355408 6.89002e-08 Final line search alpha, max atom move = 1 6.89002e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7125 | 3.7125 | 3.7125 | 0.0 | 82.24 Neigh | 0.2954 | 0.2954 | 0.2954 | 0.0 | 6.54 Comm | 0.1786 | 0.1786 | 0.1786 | 0.0 | 3.96 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.47 Other | | 0.306 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1268085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268085 -378.63656 -378.63656 -52.269085 362.00202 32.771727 -551.581 -378.63656 0 1268100 -378.63729 -378.63729 208.81712 214.94893 242.42167 169.08077 -378.63729 0 1268200 -378.63761 -378.63761 6.7693221 17.443969 7.2772444 -4.4132468 -378.63761 0 1268300 -378.63762 -378.63762 0.42393703 2.7246781 -1.718512 0.26564497 -378.63762 0 1268400 -378.63762 -378.63762 0.055107485 -0.60025766 0.84134664 -0.075766535 -378.63762 0 1268500 -378.63762 -378.63762 0.0031521384 0.039487462 -0.012130202 -0.017900844 -378.63762 0 1268600 -378.63762 -378.63762 0.00014061473 0.0025753621 -0.0019149782 -0.00023853974 -378.63762 0 1268700 -378.63762 -378.63762 0.000190231 6.7498487e-05 0.00032281111 0.00018038341 -378.63762 0 1268800 -378.63762 -378.63762 -3.9939411e-08 -1.832325e-07 -9.6494684e-08 1.5990895e-07 -378.63762 0 1268848 -378.63762 -378.63762 -4.8555236e-08 -3.3194455e-08 -4.9389788e-08 -6.3081465e-08 -378.63762 0 Loop time of 7.09285 on 1 procs for 763 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 = -378.636562023 -378.637616889 -378.637616889 Force two-norm initial, final = 0.606792 1.59204e-10 Force max component initial, final = 0.487471 5.57556e-11 Final line search alpha, max atom move = 1 5.57556e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6632 | 5.6632 | 5.6632 | 0.0 | 79.84 Neigh | 0.56296 | 0.56296 | 0.56296 | 0.0 | 7.94 Comm | 0.33198 | 0.33198 | 0.33198 | 0.0 | 4.68 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.02 Other | | 0.5327 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 130 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 : 1268848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268848 -378.72062 -378.72062 -231.46336 253.85369 -79.91334 -868.33042 -378.72062 0 1268900 -378.72273 -378.72273 27.6448 20.304061 43.6272 19.00314 -378.72273 0 1269000 -378.72282 -378.72282 -14.761632 -14.792648 -19.208649 -10.283599 -378.72282 0 1269100 -378.72283 -378.72283 -0.452087 4.3252489 2.4011011 -8.0826111 -378.72283 0 1269200 -378.72283 -378.72283 -0.30407918 -0.16472002 -0.48034517 -0.26717235 -378.72283 0 1269300 -378.72283 -378.72283 -0.0040560577 -0.00070022235 -0.0058271143 -0.0056408366 -378.72283 0 1269400 -378.72283 -378.72283 1.9705112e-06 1.3643924e-05 -2.3314624e-05 1.5582234e-05 -378.72283 0 1269402 -378.72283 -378.72283 0.00016231137 5.5072485e-05 0.00029458343 0.00013727821 -378.72283 0 Loop time of 5.15896 on 1 procs for 554 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 = -378.720624419 -378.722828366 -378.722828366 Force two-norm initial, final = 0.834393 2.94907e-07 Force max component initial, final = 0.767351 2.60286e-07 Final line search alpha, max atom move = 1 2.60286e-07 Iterations, force evaluations = 554 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1748 | 4.1748 | 4.1748 | 0.0 | 80.92 Neigh | 0.38117 | 0.38117 | 0.38117 | 0.0 | 7.39 Comm | 0.20155 | 0.20155 | 0.20155 | 0.0 | 3.91 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.02 Other | | 0.3999 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1269402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269402 -378.82337 -378.82337 -265.56863 312.70473 -88.611352 -1020.7993 -378.82337 0 1269500 -378.82645 -378.82645 -3.0964807 -0.62907429 -4.102039 -4.5583289 -378.82645 0 1269600 -378.82647 -378.82647 -0.66621086 -0.95128589 0.020277988 -1.0676247 -378.82647 0 1269700 -378.82647 -378.82647 0.013038721 0.0062247953 -0.0020288337 0.034920203 -378.82647 0 1269800 -378.82647 -378.82647 -0.0082572997 -0.013631771 -0.0080817356 -0.0030583928 -378.82647 0 1269900 -378.82647 -378.82647 -0.0004283256 -0.0006485664 -0.00010108581 -0.00053532459 -378.82647 0 1270000 -378.82647 -378.82647 -1.7366606e-06 -3.1999805e-06 -2.7790673e-06 7.6906592e-07 -378.82647 0 1270099 -378.82647 -378.82647 -7.2815771e-09 -1.2861506e-08 -3.5524704e-09 -5.4307553e-09 -378.82647 0 Loop time of 6.35158 on 1 procs for 697 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 = -378.823374669 -378.826471814 -378.826471814 Force two-norm initial, final = 0.984433 1.52527e-11 Force max component initial, final = 0.901895 1.13589e-11 Final line search alpha, max atom move = 1 1.13589e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9926 | 4.9926 | 4.9926 | 0.0 | 78.60 Neigh | 0.34701 | 0.34701 | 0.34701 | 0.0 | 5.46 Comm | 0.31562 | 0.31562 | 0.31562 | 0.0 | 4.97 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.28 Other | | 0.6781 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1270099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270099 -378.93959 -378.93959 -288.46427 417.00272 -152.83499 -1129.5605 -378.93959 0 1270100 -378.93987 -378.93987 295.9099 250.1946 177.13207 460.40303 -378.93987 0 1270200 -378.94341 -378.94341 -19.86955 -15.601955 -24.90087 -19.105827 -378.94341 0 1270300 -378.94352 -378.94352 2.6428989 1.5814913 1.5637536 4.7834518 -378.94352 0 1270400 -378.94352 -378.94352 0.12896767 0.72079682 -0.53596569 0.20207188 -378.94352 0 1270500 -378.94352 -378.94352 -0.084908067 -0.070959041 -0.08229582 -0.10146934 -378.94352 0 1270600 -378.94352 -378.94352 -8.1921195e-05 -0.0035353737 -0.000531009 0.0038206191 -378.94352 0 1270700 -378.94352 -378.94352 5.7840781e-06 1.5151325e-05 3.9826998e-06 -1.7817908e-06 -378.94352 0 1270800 -378.94352 -378.94352 -3.5986934e-08 -2.0502246e-07 -1.0680843e-07 2.0387009e-07 -378.94352 0 1270900 -378.94352 -378.94352 1.0660751e-08 -2.2878131e-09 1.9404702e-08 1.4865364e-08 -378.94352 0 1270906 -378.94352 -378.94352 9.0342027e-09 2.0272582e-08 -2.0750165e-09 8.9050429e-09 -378.94352 0 Loop time of 7.81128 on 1 procs for 807 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 = -378.939593642 -378.943519514 -378.943519514 Force two-norm initial, final = 1.11401 2.28553e-11 Force max component initial, final = 0.997743 1.78982e-11 Final line search alpha, max atom move = 1 1.78982e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1961 | 6.1961 | 6.1961 | 0.0 | 79.32 Neigh | 0.90862 | 0.90862 | 0.90862 | 0.0 | 11.63 Comm | 0.22241 | 0.22241 | 0.22241 | 0.0 | 2.85 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.02 Other | | 0.4819 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270906 -379.06444 -379.06444 -302.35063 430.71504 -153.42202 -1184.3449 -379.06444 0 1271000 -379.06874 -379.06874 -27.294599 -2.5960627 0.92527127 -80.213006 -379.06874 0 1271100 -379.06886 -379.06886 1.1523953 1.3611379 0.12135602 1.9746921 -379.06886 0 1271200 -379.06886 -379.06886 -1.2780445 -1.1856252 -0.61357114 -2.0349373 -379.06886 0 1271300 -379.06886 -379.06886 -0.60029001 0.41014024 -1.2224486 -0.98856165 -379.06886 0 1271400 -379.06886 -379.06886 -0.019930904 -0.012809047 -0.032702528 -0.014281136 -379.06886 0 1271500 -379.06886 -379.06886 -0.07824291 -0.040915151 -0.10685902 -0.086954554 -379.06886 0 1271600 -379.06886 -379.06886 -0.078785564 -0.0075710703 -0.10470159 -0.12408403 -379.06886 0 1271651 -379.06886 -379.06886 -0.0035103677 -0.0046092247 -0.004636557 -0.0012853214 -379.06886 0 Loop time of 7.53877 on 1 procs for 745 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 = -379.064440748 -379.068858188 -379.068858188 Force two-norm initial, final = 1.16595 8.08726e-06 Force max component initial, final = 1.04586 4.0938e-06 Final line search alpha, max atom move = 1 4.0938e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5412 | 5.5412 | 5.5412 | 0.0 | 73.50 Neigh | 1.0885 | 1.0885 | 1.0885 | 0.0 | 14.44 Comm | 0.38545 | 0.38545 | 0.38545 | 0.0 | 5.11 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.02 Other | | 0.5216 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 244 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271651 -379.18986 -379.18986 -276.4337 490.60286 -85.414015 -1234.4899 -379.18986 0 1271700 -379.19423 -379.19423 -37.087847 -38.842231 -35.302512 -37.118798 -379.19423 0 1271800 -379.19455 -379.19455 40.581494 25.329486 48.872179 47.542818 -379.19455 0 1271900 -379.19458 -379.19458 -0.54363865 0.8602745 -0.5551434 -1.9360471 -379.19458 0 1272000 -379.19458 -379.19458 0.95493269 0.34738498 1.6450922 0.87232094 -379.19458 0 1272100 -379.19458 -379.19458 0.0005292234 0.0053078108 0.0020502961 -0.0057704367 -379.19458 0 1272200 -379.19458 -379.19458 5.1916455e-05 0.0001329515 -1.2251476e-05 3.5049339e-05 -379.19458 0 1272300 -379.19458 -379.19458 4.3171796e-08 -2.86511e-08 -7.7072777e-08 2.3523926e-07 -379.19458 0 1272322 -379.19458 -379.19458 9.2502285e-09 1.800163e-08 1.4637904e-08 -4.8888482e-09 -379.19458 0 Loop time of 6.90865 on 1 procs for 671 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 = -379.18985523 -379.194580198 -379.194580198 Force two-norm initial, final = 1.21796 2.85919e-11 Force max component initial, final = 1.08984 1.58836e-11 Final line search alpha, max atom move = 1 1.58836e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2292 | 5.2292 | 5.2292 | 0.0 | 75.69 Neigh | 1.0103 | 1.0103 | 1.0103 | 0.0 | 14.62 Comm | 0.24205 | 0.24205 | 0.24205 | 0.0 | 3.50 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.02 Other | | 0.4252 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 225 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272322 -379.30733 -379.30733 -258.08055 441.98021 -64.936639 -1151.2852 -379.30733 0 1272400 -379.31133 -379.31133 1.5421909 62.462829 23.924197 -81.760453 -379.31133 0 1272500 -379.31154 -379.31154 -3.521139 -3.5830665 -3.9258235 -3.0545269 -379.31154 0 1272600 -379.31156 -379.31156 0.29044267 -1.6803202 -0.88853361 3.4401818 -379.31156 0 1272700 -379.31156 -379.31156 1.3438 1.8977347 1.262264 0.87140132 -379.31156 0 1272800 -379.31156 -379.31156 0.015121197 -0.014322406 0.10069539 -0.041009396 -379.31156 0 1272900 -379.31156 -379.31156 0.0073616414 0.0023652754 0.0036581088 0.01606154 -379.31156 0 1273000 -379.31156 -379.31156 0.00010915427 0.00033178118 -0.00011111649 0.00010679811 -379.31156 0 1273100 -379.31156 -379.31156 2.9223733e-09 -6.7225206e-09 8.7601536e-09 6.729487e-09 -379.31156 0 1273200 -379.31156 -379.31156 1.3797133e-08 -1.4134513e-09 4.5255738e-08 -2.4508893e-09 -379.31156 0 1273263 -379.31156 -379.31156 9.7477823e-10 6.6412615e-10 6.4636956e-10 1.613839e-09 -379.31156 0 Loop time of 9.01719 on 1 procs for 941 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 = -379.307333169 -379.311556572 -379.311556572 Force two-norm initial, final = 1.13034 2.4663e-12 Force max component initial, final = 1.01612 1.42463e-12 Final line search alpha, max atom move = 1 1.42463e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9964 | 6.9964 | 6.9964 | 0.0 | 77.59 Neigh | 0.79492 | 0.79492 | 0.79492 | 0.0 | 8.82 Comm | 0.37624 | 0.37624 | 0.37624 | 0.0 | 4.17 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.02 Other | | 0.8471 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 205 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273263 -379.40691 -379.40691 -175.4665 356.03367 -21.854559 -860.57862 -379.40691 0 1273300 -379.40924 -379.40924 -94.975394 -108.25318 -144.51224 -32.160763 -379.40924 0 1273400 -379.4095 -379.4095 -14.664401 7.4581857 -23.528158 -27.923232 -379.4095 0 1273500 -379.40954 -379.40954 -6.5593983 -6.3047558 -0.80115089 -12.572288 -379.40954 0 1273600 -379.40954 -379.40954 -0.7996921 -0.6271787 -1.3453272 -0.42657043 -379.40954 0 1273700 -379.40954 -379.40954 -5.5415703e-05 -0.016417989 0.015870752 0.00038098909 -379.40954 0 1273800 -379.40954 -379.40954 0.00032392065 -0.023383188 0.012133705 0.012221245 -379.40954 0 1273828 -379.40954 -379.40954 -0.0056428516 -0.0049482348 -0.0044924012 -0.0074879188 -379.40954 0 Loop time of 5.76467 on 1 procs for 565 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 = -379.406911105 -379.409540432 -379.409540432 Force two-norm initial, final = 0.859018 8.94631e-06 Force max component initial, final = 0.759356 6.60823e-06 Final line search alpha, max atom move = 1 6.60823e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2849 | 4.2849 | 4.2849 | 0.0 | 74.33 Neigh | 0.84404 | 0.84404 | 0.84404 | 0.0 | 14.64 Comm | 0.29375 | 0.29375 | 0.29375 | 0.0 | 5.10 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 0.31 Other | | 0.3237 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 181 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273828 -379.47794 -379.47794 -75.773739 250.67503 83.351034 -561.34728 -379.47794 0 1273900 -379.47919 -379.47919 -14.773411 -16.266705 -17.657468 -10.39606 -379.47919 0 1274000 -379.47924 -379.47924 -1.3272955 -4.3623694 -2.1087252 2.4892081 -379.47924 0 1274100 -379.47924 -379.47924 0.055845098 0.40913865 -0.39636504 0.15476169 -379.47924 0 1274200 -379.47924 -379.47924 0.077048609 0.68920438 -0.24464905 -0.21340951 -379.47924 0 1274300 -379.47924 -379.47924 0.0087787852 0.021375481 -0.0060741664 0.011035041 -379.47924 0 1274400 -379.47924 -379.47924 -1.8709909e-06 -2.587983e-05 3.0670956e-05 -1.0404099e-05 -379.47924 0 1274500 -379.47924 -379.47924 3.0759006e-07 3.2858824e-07 3.1630911e-07 2.7787285e-07 -379.47924 0 1274600 -379.47924 -379.47924 -4.1867973e-08 1.1286365e-08 -1.0008854e-07 -3.6801739e-08 -379.47924 0 1274631 -379.47924 -379.47924 4.8395725e-09 -8.2855546e-09 3.5510537e-09 1.9253219e-08 -379.47924 0 Loop time of 7.53291 on 1 procs for 803 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 = -379.477935591 -379.479237099 -379.479237099 Force two-norm initial, final = 0.575942 1.94077e-11 Force max component initial, final = 0.495245 1.69881e-11 Final line search alpha, max atom move = 1 1.69881e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0323 | 6.0323 | 6.0323 | 0.0 | 80.08 Neigh | 0.59384 | 0.59384 | 0.59384 | 0.0 | 7.88 Comm | 0.28214 | 0.28214 | 0.28214 | 0.0 | 3.75 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.018183 | 0.018183 | 0.018183 | 0.0 | 0.24 Other | | 0.6061 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 128 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 : 1274631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274631 -379.51488 -379.51488 -39.260798 91.047053 106.35134 -315.18079 -379.51488 0 1274700 -379.51527 -379.51527 -8.4148381 -27.110426 -25.059442 26.925353 -379.51527 0 1274800 -379.51528 -379.51528 -4.8080985 -9.6839515 0.042729552 -4.7830735 -379.51528 0 1274900 -379.51528 -379.51528 -0.16282681 -1.1217104 0.32433583 0.30889412 -379.51528 0 1275000 -379.51528 -379.51528 -0.030480777 -0.048934957 0.11331686 -0.15582423 -379.51528 0 1275100 -379.51528 -379.51528 -0.0023973594 0.0023785989 0.0036579239 -0.013228601 -379.51528 0 1275200 -379.51528 -379.51528 -7.8323637e-05 -0.00015131512 -7.8195617e-05 -5.460171e-06 -379.51528 0 1275300 -379.51528 -379.51528 -8.2378001e-08 -2.1690708e-07 -7.0896814e-07 6.7874122e-07 -379.51528 0 1275400 -379.51528 -379.51528 -4.311746e-09 -1.0758861e-08 1.9270662e-08 -2.1447039e-08 -379.51528 0 1275447 -379.51528 -379.51528 2.7402851e-08 3.8218834e-08 2.5680416e-08 1.8309304e-08 -379.51528 0 Loop time of 7.38495 on 1 procs for 816 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 = -379.514882259 -379.515279065 -379.515279065 Force two-norm initial, final = 0.31966 4.71873e-11 Force max component initial, final = 0.278037 3.37118e-11 Final line search alpha, max atom move = 1 3.37118e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9123 | 5.9123 | 5.9123 | 0.0 | 80.06 Neigh | 0.47495 | 0.47495 | 0.47495 | 0.0 | 6.43 Comm | 0.26808 | 0.26808 | 0.26808 | 0.0 | 3.63 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.0018647 | 0.0018647 | 0.0018647 | 0.0 | 0.03 Other | | 0.7274 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275447 -379.51641 -379.51641 44.667548 -58.36433 139.59451 52.772463 -379.51641 0 1275500 -379.51645 -379.51645 0.20698206 -0.40884258 1.1238594 -0.094070621 -379.51645 0 1275600 -379.51646 -379.51646 5.0421979 3.2385008 8.4556483 3.4324447 -379.51646 0 1275700 -379.51646 -379.51646 -0.097369389 -0.36684232 0.004279107 0.070455042 -379.51646 0 1275800 -379.51646 -379.51646 0.0088755532 -0.02639685 0.026135307 0.026888203 -379.51646 0 1275900 -379.51646 -379.51646 -0.0039538748 -0.00087750554 -0.0072177115 -0.0037664073 -379.51646 0 1276000 -379.51646 -379.51646 -1.5752466e-05 4.0872718e-05 2.2945491e-06 -9.0424665e-05 -379.51646 0 1276100 -379.51646 -379.51646 -4.353776e-07 9.4988087e-08 -6.2074789e-07 -7.8037301e-07 -379.51646 0 1276200 -379.51646 -379.51646 1.0557371e-08 -2.6074484e-08 -2.4411949e-08 8.2158547e-08 -379.51646 0 1276294 -379.51646 -379.51646 9.1465669e-09 2.2358522e-08 5.3240304e-09 -2.4285206e-10 -379.51646 0 Loop time of 7.31849 on 1 procs for 847 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 = -379.51641086 -379.516460747 -379.516460747 Force two-norm initial, final = 0.14399 2.03893e-11 Force max component initial, final = 0.123139 1.97245e-11 Final line search alpha, max atom move = 1 1.97245e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9658 | 5.9658 | 5.9658 | 0.0 | 81.52 Neigh | 0.15873 | 0.15873 | 0.15873 | 0.0 | 2.17 Comm | 0.30964 | 0.30964 | 0.30964 | 0.0 | 4.23 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.03 Other | | 0.8821 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276294 -379.48244 -379.48244 83.575275 -244.16552 131.57195 363.31939 -379.48244 0 1276300 -379.4827 -379.4827 146.8268 122.10847 159.7366 158.63533 -379.4827 0 1276400 -379.48287 -379.48287 -10.495085 -23.401245 -3.4440979 -4.6399107 -379.48287 0 1276500 -379.48287 -379.48287 -0.58085753 -1.2335562 -0.13906348 -0.36995293 -379.48287 0 1276600 -379.48287 -379.48287 -0.21377005 -0.18109101 -0.19661586 -0.26360329 -379.48287 0 1276700 -379.48287 -379.48287 -1.1962983e-05 -8.9578225e-06 -7.8858138e-06 -1.9045312e-05 -379.48287 0 1276800 -379.48287 -379.48287 1.274856e-08 1.4361024e-08 1.2145111e-08 1.1739544e-08 -379.48287 0 1276836 -379.48287 -379.48287 -1.2094668e-09 -1.8013649e-09 -5.2375911e-09 3.4105556e-09 -379.48287 0 Loop time of 4.89382 on 1 procs for 542 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 = -379.482443115 -379.482870871 -379.482870871 Force two-norm initial, final = 0.414503 8.38263e-12 Force max component initial, final = 0.320503 4.62025e-12 Final line search alpha, max atom move = 1 4.62025e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.718 | 3.718 | 3.718 | 0.0 | 75.97 Neigh | 0.28172 | 0.28172 | 0.28172 | 0.0 | 5.76 Comm | 0.21818 | 0.21818 | 0.21818 | 0.0 | 4.46 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.02 Other | | 0.6744 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 1276836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276836 -379.41678 -379.41678 190.75475 -386.03823 175.24717 783.0553 -379.41678 0 1276900 -379.41832 -379.41832 4.9650893 1.3163137 -36.844602 50.423556 -379.41832 0 1277000 -379.4184 -379.4184 -2.6080683 -2.5235247 -2.5299079 -2.7707725 -379.4184 0 1277100 -379.41841 -379.41841 0.16016219 -0.049338674 0.82293101 -0.29310578 -379.41841 0 1277200 -379.41841 -379.41841 -0.0087701873 -0.0094375459 -0.0090410165 -0.0078319995 -379.41841 0 1277300 -379.41841 -379.41841 -0.00010245875 -0.00013332446 -6.7882215e-05 -0.00010616957 -379.41841 0 1277400 -379.41841 -379.41841 -2.4565212e-08 1.7317597e-07 -6.374272e-08 -1.8312889e-07 -379.41841 0 1277434 -379.41841 -379.41841 -2.6906903e-08 1.9021567e-07 -1.3917094e-07 -1.3176544e-07 -379.41841 0 Loop time of 5.46846 on 1 procs for 598 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 = -379.416775961 -379.418414555 -379.418414555 Force two-norm initial, final = 0.806137 2.46847e-10 Force max component initial, final = 0.690819 1.67876e-10 Final line search alpha, max atom move = 1 1.67876e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0011 | 4.0011 | 4.0011 | 0.0 | 73.17 Neigh | 0.4064 | 0.4064 | 0.4064 | 0.0 | 7.43 Comm | 0.28466 | 0.28466 | 0.28466 | 0.0 | 5.21 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.32 Other | | 0.7585 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277434 -379.32927 -379.32927 281.36173 -402.65722 199.56201 1047.1804 -379.32927 0 1277500 -379.33196 -379.33196 -0.79256784 8.9882909 8.624447 -19.990441 -379.33196 0 1277600 -379.33205 -379.33205 -1.0383383 -4.619558 -0.22204671 1.7265897 -379.33205 0 1277700 -379.33205 -379.33205 0.95404998 -0.122879 -0.35864079 3.3436697 -379.33205 0 1277800 -379.33206 -379.33206 0.12483122 0.14769422 0.45448626 -0.22768682 -379.33206 0 1277900 -379.33206 -379.33206 0.10713502 0.068593745 0.1872509 0.065560423 -379.33206 0 1278000 -379.33206 -379.33206 0.00022462566 -9.8419723e-05 0.00026511276 0.00050718394 -379.33206 0 1278100 -379.33206 -379.33206 1.2762298e-06 5.9465645e-06 5.8840207e-06 -8.0018959e-06 -379.33206 0 1278200 -379.33206 -379.33206 3.2163306e-07 3.2001341e-07 2.5528646e-07 3.8959932e-07 -379.33206 0 1278247 -379.33206 -379.33206 -2.6630935e-08 -9.2603011e-09 -2.2909452e-08 -4.7723052e-08 -379.33206 0 Loop time of 7.52729 on 1 procs for 813 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 = -379.329266078 -379.332056146 -379.332056146 Force two-norm initial, final = 1.03444 4.87576e-11 Force max component initial, final = 0.923972 4.21024e-11 Final line search alpha, max atom move = 1 4.21024e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8382 | 5.8382 | 5.8382 | 0.0 | 77.56 Neigh | 0.62976 | 0.62976 | 0.62976 | 0.0 | 8.37 Comm | 0.29106 | 0.29106 | 0.29106 | 0.0 | 3.87 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.02 Other | | 0.7661 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 138 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 : 1278247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278247 -379.23014 -379.23014 210.6391 -435.69933 210.62922 856.98742 -379.23014 0 1278300 -379.23304 -379.23304 27.06281 11.9052 27.623535 41.659696 -379.23304 0 1278400 -379.23316 -379.23316 -6.1846148 -11.517395 -9.2558084 2.219359 -379.23316 0 1278500 -379.23316 -379.23316 0.58471181 1.963462 0.05443518 -0.26376175 -379.23316 0 1278600 -379.23316 -379.23316 0.78781455 7.9821094 -0.91544703 -4.7032187 -379.23316 0 1278700 -379.23316 -379.23316 0.23785678 0.44571093 0.23774574 0.030113683 -379.23316 0 1278705 -379.23316 -379.23316 -0.0098291972 -0.02534237 0.0059116672 -0.010056889 -379.23316 0 Loop time of 4.38182 on 1 procs for 458 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 = -379.230143361 -379.233160374 -379.233160374 Force two-norm initial, final = 0.908752 4.12941e-05 Force max component initial, final = 0.756325 2.23758e-05 Final line search alpha, max atom move = 1 2.23758e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1845 | 3.1845 | 3.1845 | 0.0 | 72.67 Neigh | 0.41724 | 0.41724 | 0.41724 | 0.0 | 9.52 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 3.74 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.41 Other | | 0.5978 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 1278705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278705 -379.3046 -379.3046 -181.02901 -11.84788 130.10745 -661.34661 -379.3046 0 1278800 -379.30605 -379.30605 -16.451087 -9.5599713 -8.4442151 -31.349075 -379.30605 0 1278900 -379.3061 -379.3061 -1.4128251 -0.60762874 -2.2964977 -1.3343489 -379.3061 0 1279000 -379.3061 -379.3061 0.29221658 0.082797361 0.55748297 0.23636941 -379.3061 0 1279100 -379.3061 -379.3061 0.031776878 0.07279627 0.064661101 -0.042126735 -379.3061 0 1279200 -379.3061 -379.3061 0.0041103089 -0.0011001417 -0.0099988371 0.023429906 -379.3061 0 1279300 -379.3061 -379.3061 -0.001450281 -0.001977873 -0.00037602024 -0.0019969497 -379.3061 0 1279332 -379.3061 -379.3061 2.6158225e-05 9.264349e-06 -1.0352376e-05 7.9562701e-05 -379.3061 0 Loop time of 6.35578 on 1 procs for 627 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 = -379.304604784 -379.30609675 -379.30609675 Force two-norm initial, final = 0.624718 8.50494e-08 Force max component initial, final = 0.583787 7.0237e-08 Final line search alpha, max atom move = 1 7.0237e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8475 | 4.8475 | 4.8475 | 0.0 | 76.27 Neigh | 0.87727 | 0.87727 | 0.87727 | 0.0 | 13.80 Comm | 0.24765 | 0.24765 | 0.24765 | 0.0 | 3.90 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.017666 | 0.017666 | 0.017666 | 0.0 | 0.28 Other | | 0.3654 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 208 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279332 -379.20927 -379.20927 129.40531 -557.85403 246.61463 699.45532 -379.20927 0 1279400 -379.21153 -379.21153 16.856466 14.240384 44.86326 -8.5342466 -379.21153 0 1279500 -379.21159 -379.21159 -1.0617732 -0.68750971 -1.7835577 -0.71425223 -379.21159 0 1279600 -379.21159 -379.21159 -1.4140756 -0.77162946 -1.8600939 -1.6105036 -379.21159 0 1279700 -379.21159 -379.21159 -0.036376385 -0.046522955 -0.026867871 -0.035738329 -379.21159 0 1279800 -379.21159 -379.21159 -0.00015761984 -0.0003325815 -0.00030965893 0.00016938091 -379.21159 0 1279865 -379.21159 -379.21159 1.1245362e-06 1.466034e-05 2.751339e-05 -3.8800121e-05 -379.21159 0 Loop time of 5.08197 on 1 procs for 533 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 = -379.209272254 -379.211590703 -379.211590703 Force two-norm initial, final = 0.857054 4.7533e-08 Force max component initial, final = 0.617332 3.42406e-08 Final line search alpha, max atom move = 1 3.42406e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7091 | 3.7091 | 3.7091 | 0.0 | 72.99 Neigh | 0.50179 | 0.50179 | 0.50179 | 0.0 | 9.87 Comm | 0.287 | 0.287 | 0.287 | 0.0 | 5.65 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.017453 | 0.017453 | 0.017453 | 0.0 | 0.34 Other | | 0.5664 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 119 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 : 1279865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279865 -379.11507 -379.11507 178.89768 -570.29227 224.58791 882.39741 -379.11507 0 1279900 -379.11734 -379.11734 77.109265 29.498046 60.701469 141.12828 -379.11734 0 1280000 -379.1176 -379.1176 -14.01315 -4.5690887 -10.536188 -26.934174 -379.1176 0 1280100 -379.11761 -379.11761 2.3250253 8.0674715 -1.0230546 -0.069340828 -379.11761 0 1280200 -379.11761 -379.11761 -0.0026027534 0.38147185 0.4893133 -0.8785934 -379.11761 0 1280300 -379.11761 -379.11761 -0.017187314 -0.0505686 0.0092999924 -0.010293335 -379.11761 0 1280400 -379.11761 -379.11761 -8.7314805e-05 5.8982901e-05 -6.4643713e-05 -0.0002562836 -379.11761 0 1280500 -379.11761 -379.11761 -1.0766698e-06 -1.2409047e-06 -2.6272589e-06 6.3815406e-07 -379.11761 0 1280600 -379.11761 -379.11761 8.6239913e-09 -4.0588308e-08 3.5625108e-08 3.0835174e-08 -379.11761 0 1280700 -379.11761 -379.11761 -2.1180722e-09 1.6189421e-08 -1.6330814e-08 -6.2128239e-09 -379.11761 0 1280768 -379.11761 -379.11761 3.559691e-09 7.3591342e-10 -1.3600873e-09 1.1303247e-08 -379.11761 0 Loop time of 8.24811 on 1 procs for 903 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 = -379.11506596 -379.117614154 -379.117614154 Force two-norm initial, final = 0.981612 1.04127e-11 Force max component initial, final = 0.778884 9.97592e-12 Final line search alpha, max atom move = 1 9.97592e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8205 | 6.8205 | 6.8205 | 0.0 | 82.69 Neigh | 0.40729 | 0.40729 | 0.40729 | 0.0 | 4.94 Comm | 0.29024 | 0.29024 | 0.29024 | 0.0 | 3.52 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.018411 | 0.018411 | 0.018411 | 0.0 | 0.22 Other | | 0.7113 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280768 -379.02865 -379.02865 167.56265 -524.16149 213.60603 813.24341 -379.02865 0 1280800 -379.0307 -379.0307 -52.49481 -31.729949 -23.181764 -102.57272 -379.0307 0 1280900 -379.0312 -379.0312 -6.461895 -9.5317198 -8.7375679 -1.1163972 -379.0312 0 1281000 -379.03123 -379.03123 -36.165623 -23.113315 -66.430942 -18.952611 -379.03123 0 1281100 -379.03124 -379.03124 0.0046800263 0.03162031 -0.042721853 0.025141622 -379.03124 0 1281200 -379.03124 -379.03124 -0.0010670692 -0.0051412449 0.002211004 -0.00027096679 -379.03124 0 1281300 -379.03124 -379.03124 4.7982967e-06 1.0750091e-05 -4.2532287e-06 7.8980281e-06 -379.03124 0 1281359 -379.03124 -379.03124 1.4607859e-07 2.8322094e-07 4.8636028e-07 -3.3134545e-07 -379.03124 0 Loop time of 5.85983 on 1 procs for 591 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 = -379.028650754 -379.031235407 -379.031235407 Force two-norm initial, final = 0.904984 7.61362e-10 Force max component initial, final = 0.717954 4.29434e-10 Final line search alpha, max atom move = 1 4.29434e-10 Iterations, force evaluations = 591 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.357 | 4.357 | 4.357 | 0.0 | 74.35 Neigh | 0.81848 | 0.81848 | 0.81848 | 0.0 | 13.97 Comm | 0.22804 | 0.22804 | 0.22804 | 0.0 | 3.89 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.02 Other | | 0.4546 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 160 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 : 1281359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281359 -378.95703 -378.95703 117.32468 -310.82982 158.51767 504.28621 -378.95703 0 1281400 -378.95823 -378.95823 -43.16502 -13.157827 -90.127168 -26.210066 -378.95823 0 1281500 -378.95829 -378.95829 -0.15305882 -0.92177204 -0.81562797 1.2782235 -378.95829 0 1281600 -378.95829 -378.95829 -0.290291 -1.4709872 -0.71132595 1.3114401 -378.95829 0 1281687 -378.95829 -378.95829 0.04540605 0.041290099 0.055587394 0.039340657 -378.95829 0 Loop time of 3.25152 on 1 procs for 328 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 = -378.957030039 -378.95829353 -378.95829353 Force two-norm initial, final = 0.574401 8.86498e-05 Force max component initial, final = 0.445313 4.90877e-05 Final line search alpha, max atom move = 1 4.90877e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.436 | 2.436 | 2.436 | 0.0 | 74.92 Neigh | 0.39402 | 0.39402 | 0.39402 | 0.0 | 12.12 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 4.31 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.2805 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 1281687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281687 -378.90142 -378.90142 109.17648 -318.29836 122.38185 523.44595 -378.90142 0 1281700 -378.90198 -378.90198 196.81545 259.84818 -12.702761 343.30092 -378.90198 0 1281800 -378.90227 -378.90227 3.1944209 4.4489978 0.97307026 4.1611945 -378.90227 0 1281900 -378.90228 -378.90228 -0.19135801 0.22988924 -0.50033631 -0.30362696 -378.90228 0 1282000 -378.90228 -378.90228 -0.38831583 0.031344261 0.042802628 -1.2390944 -378.90228 0 1282100 -378.90228 -378.90228 -0.00066337877 -0.00068892669 0.00024177878 -0.0015429884 -378.90228 0 1282128 -378.90228 -378.90228 -0.0012697528 -0.0011120322 -0.001007596 -0.0016896303 -378.90228 0 Loop time of 4.14426 on 1 procs for 441 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 = -378.901415819 -378.902282945 -378.902282945 Force two-norm initial, final = 0.571235 4.91732e-06 Force max component initial, final = 0.462282 1.4921e-06 Final line search alpha, max atom move = 1 1.4921e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5547 | 3.5547 | 3.5547 | 0.0 | 85.77 Neigh | 0.26731 | 0.26731 | 0.26731 | 0.0 | 6.45 Comm | 0.16964 | 0.16964 | 0.16964 | 0.0 | 4.09 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.02 Other | | 0.1514 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1282128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282128 -378.86505 -378.86505 25.392267 -265.961 17.697663 324.44014 -378.86505 0 1282200 -378.86538 -378.86538 1.1113482 1.2554525 0.25956079 1.8190314 -378.86538 0 1282300 -378.86539 -378.86539 -1.2921186 -1.1509999 -2.0299772 -0.69537852 -378.86539 0 1282400 -378.86539 -378.86539 -1.011297 -0.76617795 -1.8577917 -0.40992125 -378.86539 0 1282500 -378.86539 -378.86539 -0.43278428 -1.0949035 -0.20402214 0.00057283343 -378.86539 0 1282600 -378.86539 -378.86539 0.17070159 0.16793201 0.08824924 0.25592352 -378.86539 0 1282700 -378.86539 -378.86539 0.0062965364 -0.027309302 0.040928347 0.0052705642 -378.86539 0 1282800 -378.86539 -378.86539 -0.0025555592 -0.0023949081 -0.0015127873 -0.0037589822 -378.86539 0 1282900 -378.86539 -378.86539 -3.491766e-09 -1.5011521e-09 8.327653e-09 -1.7301799e-08 -378.86539 0 1282972 -378.86539 -378.86539 -8.9047615e-09 -4.9352719e-09 -1.3143136e-08 -8.6358769e-09 -378.86539 0 Loop time of 7.41685 on 1 procs for 844 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 = -378.865051208 -378.865389555 -378.865389555 Force two-norm initial, final = 0.381965 1.93561e-11 Force max component initial, final = 0.286558 1.16086e-11 Final line search alpha, max atom move = 1 1.16086e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.454 | 6.454 | 6.454 | 0.0 | 87.02 Neigh | 0.28131 | 0.28131 | 0.28131 | 0.0 | 3.79 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 2.22 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.03 Other | | 0.5146 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1282972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282972 -378.84898 -378.84898 34.076862 -73.38582 32.967678 142.64873 -378.84898 0 1283000 -378.84904 -378.84904 1.3607754 -4.8717014 2.2793561 6.6746717 -378.84904 0 1283100 -378.84904 -378.84904 -0.05800899 -0.12511148 0.76975808 -0.81867358 -378.84904 0 1283200 -378.84905 -378.84905 -0.095716316 -0.18367758 -0.22285332 0.11938195 -378.84905 0 1283300 -378.84905 -378.84905 0.00065123384 -0.023303606 0.017558826 0.0076984811 -378.84905 0 1283400 -378.84905 -378.84905 -0.0006468579 -0.0005019084 -0.00081474527 -0.00062392003 -378.84905 0 1283452 -378.84905 -378.84905 -2.0670272e-07 -7.6326845e-06 7.4605409e-06 -4.4796463e-07 -378.84905 0 Loop time of 4.21959 on 1 procs for 480 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 = -378.848975824 -378.84904561 -378.84904561 Force two-norm initial, final = 0.150439 1.1246e-08 Force max component initial, final = 0.125997 6.74212e-09 Final line search alpha, max atom move = 1 6.74212e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6651 | 3.6651 | 3.6651 | 0.0 | 86.86 Neigh | 0.072766 | 0.072766 | 0.072766 | 0.0 | 1.72 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 2.62 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.03 Other | | 0.3698 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1283452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283452 -378.85419 -378.85419 -54.22506 -30.265609 -10.691966 -121.7176 -378.85419 0 1283500 -378.85424 -378.85424 -7.7570173 -26.226441 -17.785337 20.740727 -378.85424 0 1283600 -378.85425 -378.85425 -4.7999535 -3.1854479 -2.5087452 -8.7056673 -378.85425 0 1283700 -378.85425 -378.85425 -0.20868874 0.02090057 -0.61350711 -0.033459694 -378.85425 0 1283800 -378.85425 -378.85425 0.0031432664 0.0099662933 -2.9452029e-05 -0.00050704192 -378.85425 0 1283843 -378.85425 -378.85425 0.0026742122 0.010231305 0.013775733 -0.015984401 -378.85425 0 Loop time of 3.549 on 1 procs for 391 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 = -378.85418885 -378.85424725 -378.85424725 Force two-norm initial, final = 0.115622 2.08351e-05 Force max component initial, final = 0.107512 1.41188e-05 Final line search alpha, max atom move = 1 1.41188e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7967 | 2.7967 | 2.7967 | 0.0 | 78.80 Neigh | 0.19742 | 0.19742 | 0.19742 | 0.0 | 5.56 Comm | 0.27354 | 0.27354 | 0.27354 | 0.0 | 7.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.03 Other | | 0.2803 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1283843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283843 -378.88102 -378.88102 -72.154892 123.54043 -23.827504 -316.1776 -378.88102 0 1283900 -378.88128 -378.88128 -13.90158 -31.213622 26.09528 -36.586399 -378.88128 0 1284000 -378.88129 -378.88129 0.061996855 -0.27589447 0.16975812 0.29212692 -378.88129 0 1284100 -378.88129 -378.88129 0.008432117 -0.0067208566 0.059939133 -0.027921926 -378.88129 0 1284108 -378.88129 -378.88129 0.014151682 -0.045722348 0.09469472 -0.0065173275 -378.88129 0 Loop time of 2.43821 on 1 procs for 265 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.881021822 -378.881292807 -378.881292807 Force two-norm initial, final = 0.310632 0.000105382 Force max component initial, final = 0.279266 8.36351e-05 Final line search alpha, max atom move = 1 8.36351e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9744 | 1.9744 | 1.9744 | 0.0 | 80.98 Neigh | 0.13543 | 0.13543 | 0.13543 | 0.0 | 5.55 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 4.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.02 Other | | 0.2082 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 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 : 1284108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284108 -378.9288 -378.9288 -112.51247 296.4589 -129.52239 -504.47392 -378.9288 0 1284200 -378.92956 -378.92956 -12.956576 9.5880523 -29.218316 -19.239464 -378.92956 0 1284300 -378.92958 -378.92958 1.4480889 0.9708908 2.1097604 1.2636155 -378.92958 0 1284400 -378.92958 -378.92958 0.36134603 0.50271085 0.28076019 0.30056707 -378.92958 0 1284500 -378.92958 -378.92958 -3.2468973 -1.5388594 -5.2740505 -2.927782 -378.92958 0 1284600 -378.92958 -378.92958 -0.061931501 -0.051642453 -0.10968316 -0.024468891 -378.92958 0 1284700 -378.92958 -378.92958 -0.011956114 -0.0011591454 -0.017265283 -0.017443914 -378.92958 0 1284800 -378.92958 -378.92958 -5.17746e-05 0.00010387737 -8.6322966e-05 -0.0001728782 -378.92958 0 1284861 -378.92958 -378.92958 -4.7615406e-07 -7.0434275e-05 8.273381e-05 -1.3727997e-05 -378.92958 0 Loop time of 6.82531 on 1 procs for 753 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 = -378.928804971 -378.929576295 -378.929576295 Force two-norm initial, final = 0.54552 1.02743e-07 Force max component initial, final = 0.44555 7.3068e-08 Final line search alpha, max atom move = 1 7.3068e-08 Iterations, force evaluations = 753 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7612 | 5.7612 | 5.7612 | 0.0 | 84.41 Neigh | 0.34669 | 0.34669 | 0.34669 | 0.0 | 5.08 Comm | 0.23074 | 0.23074 | 0.23074 | 0.0 | 3.38 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.26 Other | | 0.4684 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 1284861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284861 -378.99466 -378.99466 -192.9471 304.41757 -201.02593 -682.23296 -378.99466 0 1284900 -378.99586 -378.99586 52.137843 -16.106815 145.39489 27.125454 -378.99586 0 1285000 -378.99606 -378.99606 2.0314397 -9.8475265 7.2949022 8.6469433 -378.99606 0 1285100 -378.99607 -378.99607 -0.6925307 -2.2459233 -0.13823385 0.30656503 -378.99607 0 1285200 -378.99607 -378.99607 0.0030845737 -1.1838677 0.031859477 1.1612619 -378.99607 0 1285290 -378.99607 -378.99607 0.0023257833 -0.028246829 -0.0011017168 0.036325895 -378.99607 0 Loop time of 4.12412 on 1 procs for 429 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.994658202 -378.99606642 -378.99606642 Force two-norm initial, final = 0.706839 5.90247e-05 Force max component initial, final = 0.602484 3.20811e-05 Final line search alpha, max atom move = 1 3.20811e-05 Iterations, force evaluations = 429 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4203 | 3.4203 | 3.4203 | 0.0 | 82.93 Neigh | 0.40572 | 0.40572 | 0.40572 | 0.0 | 9.84 Comm | 0.095089 | 0.095089 | 0.095089 | 0.0 | 2.31 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.02 Other | | 0.2018 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 1285290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285290 -379.07711 -379.07711 -224.40007 384.8972 -171.42523 -886.67218 -379.07711 0 1285300 -379.07847 -379.07847 -46.129965 10.72522 -86.240378 -62.874736 -379.07847 0 1285400 -379.0794 -379.0794 16.125968 -0.72246332 50.097373 -0.99700743 -379.0794 0 1285500 -379.07943 -379.07943 0.40152755 -5.337576 -2.9793578 9.5215165 -379.07943 0 1285600 -379.07943 -379.07943 0.22064146 0.79571767 -0.11253129 -0.021262003 -379.07943 0 1285700 -379.07943 -379.07943 -0.061887734 -0.31545753 0.13807564 -0.0082813137 -379.07943 0 1285787 -379.07943 -379.07943 0.00055754582 0.00065433648 0.00021447463 0.00080382635 -379.07943 0 Loop time of 4.7137 on 1 procs for 497 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 = -379.077105092 -379.079433255 -379.079433255 Force two-norm initial, final = 0.894595 3.15831e-06 Force max component initial, final = 0.782892 7.09815e-07 Final line search alpha, max atom move = 1 7.09815e-07 Iterations, force evaluations = 497 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7628 | 3.7628 | 3.7628 | 0.0 | 79.83 Neigh | 0.44992 | 0.44992 | 0.44992 | 0.0 | 9.54 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 3.52 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.017402 | 0.017402 | 0.017402 | 0.0 | 0.37 Other | | 0.3176 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1285787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285787 -379.17172 -379.17172 -174.75457 513.10944 -193.04416 -844.32899 -379.17172 0 1285800 -379.17379 -379.17379 -96.982216 -88.177164 -185.61028 -17.159209 -379.17379 0 1285900 -379.17449 -379.17449 16.369597 52.518867 9.4402519 -12.850327 -379.17449 0 1286000 -379.1745 -379.1745 1.0052075 0.36031759 3.3837153 -0.72841031 -379.1745 0 1286100 -379.1745 -379.1745 0.2203939 0.36780659 -2.0624501 2.3558252 -379.1745 0 1286200 -379.1745 -379.1745 -0.023895048 -0.29658159 0.015863913 0.20903254 -379.1745 0 1286300 -379.1745 -379.1745 0.01382254 -0.0045205331 0.066439133 -0.02045098 -379.1745 0 1286322 -379.1745 -379.1745 0.00043333075 -0.0017955073 -0.001684574 0.0047800735 -379.1745 0 Loop time of 5.0875 on 1 procs for 535 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 = -379.17171521 -379.174503096 -379.174503096 Force two-norm initial, final = 0.920122 5.51814e-06 Force max component initial, final = 0.745344 4.22028e-06 Final line search alpha, max atom move = 1 4.22028e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0327 | 4.0327 | 4.0327 | 0.0 | 79.27 Neigh | 0.50685 | 0.50685 | 0.50685 | 0.0 | 9.96 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 2.35 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.02 Other | | 0.4269 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1286322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286322 -379.27125 -379.27125 -206.05962 508.5287 -240.47878 -886.22879 -379.27125 0 1286400 -379.27383 -379.27383 -15.229689 6.2642803 7.7259218 -59.67927 -379.27383 0 1286500 -379.27392 -379.27392 14.952803 32.543519 -3.7736928 16.088583 -379.27392 0 1286600 -379.27393 -379.27393 -0.0092740824 0.11384356 0.68624885 -0.82791466 -379.27393 0 1286700 -379.27393 -379.27393 0.14085578 0.37831325 0.36379442 -0.31954032 -379.27393 0 1286800 -379.27393 -379.27393 -0.023775772 0.026575757 -0.11400982 0.016106751 -379.27393 0 1286816 -379.27393 -379.27393 0.0062185324 -0.0038296696 -0.0084968736 0.03098214 -379.27393 0 Loop time of 5.35184 on 1 procs for 494 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 = -379.271249672 -379.273928813 -379.273928813 Force two-norm initial, final = 0.959725 3.07491e-05 Force max component initial, final = 0.782164 2.73475e-05 Final line search alpha, max atom move = 1 2.73475e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7172 | 3.7172 | 3.7172 | 0.0 | 69.46 Neigh | 1.0211 | 1.0211 | 1.0211 | 0.0 | 19.08 Comm | 0.17708 | 0.17708 | 0.17708 | 0.0 | 3.31 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.02 Other | | 0.435 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 210 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286816 -379.36683 -379.36683 -173.75514 515.87776 -203.47763 -833.66556 -379.36683 0 1286900 -379.36919 -379.36919 -35.54347 -60.994376 -60.214036 14.578002 -379.36919 0 1287000 -379.36927 -379.36927 -3.089565 -5.3187239 -0.37691067 -3.5730604 -379.36927 0 1287100 -379.36927 -379.36927 -1.4464976 -2.1748838 -0.068420742 -2.0961883 -379.36927 0 1287200 -379.36927 -379.36927 1.6237999 1.7663937 1.0439949 2.0610109 -379.36927 0 1287300 -379.36927 -379.36927 -0.011295653 -0.0026460109 -0.0089507591 -0.022290189 -379.36927 0 1287400 -379.36927 -379.36927 -0.00041876607 -0.0011054744 0.00020566242 -0.0003564862 -379.36927 0 1287424 -379.36927 -379.36927 -0.0012634586 -0.00086463003 -0.0026514011 -0.00027434475 -379.36927 0 Loop time of 6.03766 on 1 procs for 608 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 = -379.366831533 -379.3692749 -379.3692749 Force two-norm initial, final = 0.915124 2.49444e-06 Force max component initial, final = 0.73564 2.33962e-06 Final line search alpha, max atom move = 1 2.33962e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6169 | 4.6169 | 4.6169 | 0.0 | 76.47 Neigh | 0.7019 | 0.7019 | 0.7019 | 0.0 | 11.63 Comm | 0.25024 | 0.25024 | 0.25024 | 0.0 | 4.14 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.02 Other | | 0.4669 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 164 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287424 -379.44929 -379.44929 -124.45129 531.27923 -200.65523 -703.97786 -379.44929 0 1287500 -379.45106 -379.45106 -23.065677 -47.780734 -43.176433 21.760137 -379.45106 0 1287600 -379.4511 -379.4511 -2.567793 -4.3823764 0.74723223 -4.0682347 -379.4511 0 1287700 -379.4511 -379.4511 -4.5126953 -4.5593525 -4.432848 -4.5458854 -379.4511 0 1287800 -379.4511 -379.4511 -0.045046337 -0.06013997 -0.027925924 -0.047073115 -379.4511 0 1287900 -379.4511 -379.4511 0.001358201 0.0010879002 0.0017470427 0.0012396601 -379.4511 0 1287984 -379.4511 -379.4511 1.1431132e-06 -8.9144506e-06 -6.5119558e-06 1.8855746e-05 -379.4511 0 Loop time of 5.32797 on 1 procs for 560 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 = -379.449288822 -379.451102556 -379.451102556 Force two-norm initial, final = 0.823566 2.90688e-08 Force max component initial, final = 0.621107 1.66386e-08 Final line search alpha, max atom move = 1 1.66386e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1275 | 4.1275 | 4.1275 | 0.0 | 77.47 Neigh | 0.49513 | 0.49513 | 0.49513 | 0.0 | 9.29 Comm | 0.17538 | 0.17538 | 0.17538 | 0.0 | 3.29 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.02 Other | | 0.5285 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287984 -379.50823 -379.50823 -103.67383 435.98799 -237.45637 -509.55311 -379.50823 0 1288000 -379.50898 -379.50898 42.953233 -25.870558 47.340233 107.39002 -379.50898 0 1288100 -379.50922 -379.50922 -25.363259 -26.908518 -27.223784 -21.957474 -379.50922 0 1288200 -379.50924 -379.50924 -0.72317799 -1.0685991 -0.47422076 -0.62671413 -379.50924 0 1288300 -379.50924 -379.50924 -0.33059278 -0.7459549 -0.70307906 0.45725561 -379.50924 0 1288400 -379.50924 -379.50924 -0.028890505 -0.021770803 -0.017438222 -0.04746249 -379.50924 0 1288500 -379.50924 -379.50924 -0.016118096 -0.034117057 0.020419503 -0.034656733 -379.50924 0 1288600 -379.50924 -379.50924 -0.00083586777 -0.00044998732 -0.00062647831 -0.0014311377 -379.50924 0 1288700 -379.50924 -379.50924 -4.2579447e-06 -3.8091864e-06 -4.5766011e-06 -4.3880466e-06 -379.50924 0 1288738 -379.50924 -379.50924 1.0602131e-08 1.3750223e-07 -6.7480099e-08 -3.8215736e-08 -379.50924 0 Loop time of 7.2785 on 1 procs for 754 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 = -379.508231057 -379.509238586 -379.509238586 Force two-norm initial, final = 0.64534 1.16027e-09 Force max component initial, final = 0.449521 2.62434e-10 Final line search alpha, max atom move = 1 2.62434e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.195 | 5.195 | 5.195 | 0.0 | 71.37 Neigh | 0.80522 | 0.80522 | 0.80522 | 0.0 | 11.06 Comm | 0.36675 | 0.36675 | 0.36675 | 0.0 | 5.04 Output | 0.016589 | 0.016589 | 0.016589 | 0.0 | 0.23 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.02 Other | | 0.8933 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 178 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288738 -379.53607 -379.53607 -71.048458 302.75024 -224.68472 -291.21089 -379.53607 0 1288800 -379.53637 -379.53637 -0.94161459 -1.547321 -14.605094 13.327572 -379.53637 0 1288900 -379.53638 -379.53638 1.9838309 -2.718171 11.45009 -2.7804265 -379.53638 0 1289000 -379.53638 -379.53638 0.30824918 0.060258801 0.81059827 0.053890471 -379.53638 0 1289100 -379.53638 -379.53638 -0.38005501 0.71765306 -1.1499819 -0.70783622 -379.53638 0 1289200 -379.53638 -379.53638 -0.04780167 -0.019527093 -0.066238599 -0.057639318 -379.53638 0 1289262 -379.53638 -379.53638 -0.00047601331 -0.00082427299 0.00010912553 -0.00071289247 -379.53638 0 Loop time of 4.81649 on 1 procs for 524 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 = -379.536073089 -379.536384061 -379.536384061 Force two-norm initial, final = 0.427308 1.19298e-06 Force max component initial, final = 0.267059 7.26922e-07 Final line search alpha, max atom move = 1 7.26922e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7117 | 3.7117 | 3.7117 | 0.0 | 77.06 Neigh | 0.3405 | 0.3405 | 0.3405 | 0.0 | 7.07 Comm | 0.17247 | 0.17247 | 0.17247 | 0.0 | 3.58 Output | 0.016915 | 0.016915 | 0.016915 | 0.0 | 0.35 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.5738 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 1289262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289262 -379.52821 -379.52821 15.640706 167.36256 -192.55076 72.11032 -379.52821 0 1289300 -379.5283 -379.5283 -11.13532 -31.910102 2.3481747 -3.8440335 -379.5283 0 1289400 -379.52831 -379.52831 1.1984415 0.77593875 1.8070945 1.0122911 -379.52831 0 1289500 -379.52831 -379.52831 3.0755569 1.7943866 4.3204893 3.1117948 -379.52831 0 1289600 -379.52831 -379.52831 -0.45939276 -1.5336267 0.84043127 -0.68498286 -379.52831 0 1289700 -379.52831 -379.52831 -0.13185311 0.09481204 -0.29662858 -0.19374281 -379.52831 0 1289771 -379.52831 -379.52831 0.0023887585 -0.006095511 0.0052973921 0.0079643943 -379.52831 0 Loop time of 4.56845 on 1 procs for 509 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 = -379.528208173 -379.528314289 -379.528314289 Force two-norm initial, final = 0.236919 1.84881e-05 Force max component initial, final = 0.169842 7.02499e-06 Final line search alpha, max atom move = 1 7.02499e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4486 | 3.4486 | 3.4486 | 0.0 | 75.49 Neigh | 0.2435 | 0.2435 | 0.2435 | 0.0 | 5.33 Comm | 0.23487 | 0.23487 | 0.23487 | 0.0 | 5.14 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.017346 | 0.017346 | 0.017346 | 0.0 | 0.38 Other | | 0.624 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 52 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 : 1289771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289771 -379.48352 -379.48352 104.60837 -0.71294254 -137.43507 451.97313 -379.48352 0 1289800 -379.4841 -379.4841 -1.3160627 -39.323853 -14.060373 49.436039 -379.4841 0 1289900 -379.48416 -379.48416 0.79111591 0.093512927 0.72266614 1.5571687 -379.48416 0 1290000 -379.48416 -379.48416 0.31232646 -0.15775175 -0.75141033 1.8461415 -379.48416 0 1290100 -379.48416 -379.48416 -0.08440299 -0.11887505 -0.087977492 -0.04635643 -379.48416 0 1290184 -379.48416 -379.48416 -0.030520058 -0.022638648 0.030728273 -0.0996498 -379.48416 0 Loop time of 3.81055 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 = -379.483523765 -379.484160484 -379.484160484 Force two-norm initial, final = 0.434007 0.000102795 Force max component initial, final = 0.398673 8.78913e-05 Final line search alpha, max atom move = 1 8.78913e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1197 | 3.1197 | 3.1197 | 0.0 | 81.87 Neigh | 0.24675 | 0.24675 | 0.24675 | 0.0 | 6.48 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 3.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.3136 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1290184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290184 -379.40428 -379.40428 145.04585 -193.64244 -87.577601 716.35759 -379.40428 0 1290200 -379.40578 -379.40578 18.503415 28.021862 -53.495049 80.983432 -379.40578 0 1290300 -379.40602 -379.40602 10.183522 10.897448 15.104279 4.5488376 -379.40602 0 1290400 -379.40602 -379.40602 0.41279726 0.7663261 0.33162515 0.14044055 -379.40602 0 1290500 -379.40602 -379.40602 0.0091577568 -0.041241366 0.047625191 0.021089446 -379.40602 0 1290600 -379.40602 -379.40602 0.027821198 0.024464999 0.034107716 0.02489088 -379.40602 0 1290700 -379.40602 -379.40602 1.2171034e-06 3.8150191e-06 2.4026289e-06 -2.5663379e-06 -379.40602 0 1290800 -379.40602 -379.40602 4.0845974e-08 3.4998798e-08 4.6899985e-08 4.0639138e-08 -379.40602 0 1290877 -379.40602 -379.40602 7.3137273e-09 1.2622241e-08 4.667026e-09 4.6519143e-09 -379.40602 0 Loop time of 6.39182 on 1 procs for 693 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 = -379.404281548 -379.406024422 -379.406024422 Force two-norm initial, final = 0.691433 2.04737e-11 Force max component initial, final = 0.631931 1.11374e-11 Final line search alpha, max atom move = 1 1.11374e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0723 | 5.0723 | 5.0723 | 0.0 | 79.36 Neigh | 0.50853 | 0.50853 | 0.50853 | 0.0 | 7.96 Comm | 0.22499 | 0.22499 | 0.22499 | 0.0 | 3.52 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.02 Other | | 0.5842 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1290877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290877 -379.29653 -379.29653 248.98531 -309.30514 17.834438 1038.4266 -379.29653 0 1290900 -379.29991 -379.29991 57.132842 53.322692 11.48279 106.59304 -379.29991 0 1291000 -379.30041 -379.30041 8.348758 15.153042 3.2169692 6.6762632 -379.30041 0 1291100 -379.30043 -379.30043 -3.2185917 7.9250571 -29.260163 11.679331 -379.30043 0 1291200 -379.30044 -379.30044 -2.3672715 -2.3991558 -2.2147096 -2.487949 -379.30044 0 1291300 -379.30044 -379.30044 -0.049814864 0.2014502 -0.1475107 -0.20338409 -379.30044 0 1291400 -379.30044 -379.30044 -0.0015066818 -0.0016040136 -0.0017573933 -0.0011586384 -379.30044 0 1291481 -379.30044 -379.30044 0.00041138685 0.00050976024 0.00058424577 0.00014015453 -379.30044 0 Loop time of 5.85818 on 1 procs for 604 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 = -379.296531271 -379.30043752 -379.30043752 Force two-norm initial, final = 0.998274 6.98805e-07 Force max component initial, final = 0.91615 5.15556e-07 Final line search alpha, max atom move = 1 5.15556e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3337 | 4.3337 | 4.3337 | 0.0 | 73.98 Neigh | 0.72189 | 0.72189 | 0.72189 | 0.0 | 12.32 Comm | 0.22267 | 0.22267 | 0.22267 | 0.0 | 3.80 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.02 Other | | 0.5784 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291481 -379.1731 -379.1731 330.19831 -330.58127 54.51198 1266.6642 -379.1731 0 1291500 -379.17725 -379.17725 -16.585984 -15.669738 1.6874592 -35.775674 -379.17725 0 1291600 -379.17799 -379.17799 -6.9745016 -15.880658 -11.520778 6.4779308 -379.17799 0 1291700 -379.17803 -379.17803 -1.014527 -1.0502391 -0.93321722 -1.0601246 -379.17803 0 1291800 -379.17803 -379.17803 0.14087873 0.25416445 0.53630688 -0.36783513 -379.17803 0 1291900 -379.17803 -379.17803 -0.15622852 0.022441238 -0.18257461 -0.3085522 -379.17803 0 1291933 -379.17803 -379.17803 0.014274359 -0.0017580175 -0.051350999 0.095932095 -379.17803 0 Loop time of 4.51517 on 1 procs for 452 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 = -379.173099279 -379.178030187 -379.178030187 Force two-norm initial, final = 1.20509 0.000106075 Force max component initial, final = 1.1178 8.46444e-05 Final line search alpha, max atom move = 1 8.46444e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.405 | 3.405 | 3.405 | 0.0 | 75.41 Neigh | 0.54274 | 0.54274 | 0.54274 | 0.0 | 12.02 Comm | 0.23009 | 0.23009 | 0.23009 | 0.0 | 5.10 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.02 Other | | 0.3362 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291933 -379.04357 -379.04357 296.78784 -422.49521 21.759626 1291.0991 -379.04357 0 1292000 -379.04843 -379.04843 -20.774234 12.761286 -50.119676 -24.964313 -379.04843 0 1292100 -379.04859 -379.04859 -27.479501 -31.112672 8.3031581 -59.628988 -379.04859 0 1292200 -379.04861 -379.04861 3.7213175 5.1289588 -0.29719215 6.3321859 -379.04861 0 1292300 -379.04861 -379.04861 -0.044126471 0.065072702 -0.031718746 -0.16573337 -379.04861 0 1292400 -379.04861 -379.04861 0.030892576 -0.020218719 0.0052020688 0.10769438 -379.04861 0 1292500 -379.04861 -379.04861 0.00023712919 0.0061834765 -0.0054967362 2.4647354e-05 -379.04861 0 1292600 -379.04861 -379.04861 0.00011429525 0.00018165707 0.00017212339 -1.089471e-05 -379.04861 0 1292700 -379.04861 -379.04861 6.5085268e-07 -2.074309e-06 3.2119335e-06 8.1493354e-07 -379.04861 0 1292741 -379.04861 -379.04861 -1.2684823e-08 1.0939175e-08 -1.5629769e-08 -3.3363875e-08 -379.04861 0 Loop time of 7.9507 on 1 procs for 808 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.0435669 -379.048607903 -379.048607903 Force two-norm initial, final = 1.25161 3.89265e-11 Force max component initial, final = 1.13973 2.94475e-11 Final line search alpha, max atom move = 1 2.94475e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0441 | 6.0441 | 6.0441 | 0.0 | 76.02 Neigh | 0.87356 | 0.87356 | 0.87356 | 0.0 | 10.99 Comm | 0.27382 | 0.27382 | 0.27382 | 0.0 | 3.44 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 0.02 Other | | 0.757 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292741 -378.91391 -378.91391 276.1716 -475.18218 45.970018 1257.727 -378.91391 0 1292800 -378.91844 -378.91844 -28.969201 -51.492755 -68.011946 32.597098 -378.91844 0 1292900 -378.91875 -378.91875 -2.836796 -4.4611743 0.35802175 -4.4072353 -378.91875 0 1293000 -378.91876 -378.91876 1.3175701 0.86245449 0.42693629 2.6633196 -378.91876 0 1293100 -378.91876 -378.91876 2.9420243 1.9795789 3.8329743 3.0135196 -378.91876 0 1293200 -378.91876 -378.91876 0.0061119491 0.00038960709 -0.025259969 0.043206209 -378.91876 0 1293300 -378.91876 -378.91876 -0.0081564675 -0.0050665146 -0.010984763 -0.0084181244 -378.91876 0 1293400 -378.91876 -378.91876 6.2084369e-05 0.00011627166 2.8752483e-05 4.1228964e-05 -378.91876 0 1293500 -378.91876 -378.91876 3.2481627e-07 7.1859644e-08 1.0892467e-06 -1.8665757e-07 -378.91876 0 1293600 -378.91876 -378.91876 9.2277156e-10 -8.0200863e-09 -4.7779009e-09 1.5566302e-08 -378.91876 0 1293652 -378.91876 -378.91876 -8.1587136e-08 -7.8361179e-08 -1.0305588e-07 -6.334435e-08 -378.91876 0 Loop time of 8.84784 on 1 procs for 911 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 = -378.913909654 -378.91876223 -378.91876223 Force two-norm initial, final = 1.24036 1.27567e-10 Force max component initial, final = 1.11055 9.10108e-11 Final line search alpha, max atom move = 1 9.10108e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9434 | 6.9434 | 6.9434 | 0.0 | 78.48 Neigh | 0.97396 | 0.97396 | 0.97396 | 0.0 | 11.01 Comm | 0.36385 | 0.36385 | 0.36385 | 0.0 | 4.11 Output | 0.017317 | 0.017317 | 0.017317 | 0.0 | 0.20 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.03 Other | | 0.5471 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 211 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293652 -378.79154 -378.79154 264.49393 -468.63836 56.260797 1205.8593 -378.79154 0 1293700 -378.79568 -378.79568 -11.034039 8.1086377 -29.464974 -11.745782 -378.79568 0 1293800 -378.79588 -378.79588 0.85969476 -0.56025279 3.1403071 -0.00097007601 -378.79588 0 1293900 -378.79589 -378.79589 -0.065661474 -0.41160039 0.75842814 -0.54381216 -378.79589 0 1294000 -378.79589 -378.79589 -0.27667142 0.019145455 -0.45823103 -0.39092868 -378.79589 0 1294100 -378.79589 -378.79589 -0.048563286 -0.031531929 0.017985214 -0.13214314 -378.79589 0 1294200 -378.79589 -378.79589 0.064763152 0.10312819 0.045538896 0.04562237 -378.79589 0 1294300 -378.79589 -378.79589 -0.0093883337 -0.0040957534 -0.022959778 -0.0011094696 -378.79589 0 1294400 -378.79589 -378.79589 2.0720783e-05 7.4230705e-05 6.6523173e-05 -7.8591529e-05 -378.79589 0 1294500 -378.79589 -378.79589 5.1262738e-08 6.5893356e-08 4.5117805e-08 4.2777052e-08 -378.79589 0 1294518 -378.79589 -378.79589 1.5348397e-08 7.4093212e-09 5.2040665e-09 3.3431803e-08 -378.79589 0 Loop time of 7.80305 on 1 procs for 866 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 = -378.791540297 -378.795888302 -378.795888302 Force two-norm initial, final = 1.1927 5.16756e-11 Force max component initial, final = 1.06501 2.95231e-11 Final line search alpha, max atom move = 1 2.95231e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9222 | 6.9222 | 6.9222 | 0.0 | 88.71 Neigh | 0.35695 | 0.35695 | 0.35695 | 0.0 | 4.57 Comm | 0.13656 | 0.13656 | 0.13656 | 0.0 | 1.75 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.018144 | 0.018144 | 0.018144 | 0.0 | 0.23 Other | | 0.3688 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 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 : 1294518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294518 -378.68151 -378.68151 171.86222 -493.63496 53.880799 955.34081 -378.68151 0 1294600 -378.68486 -378.68486 -42.712814 -66.631947 -59.511599 -1.9948964 -378.68486 0 1294700 -378.68501 -378.68501 -29.707895 -2.0499073 -44.102746 -42.971032 -378.68501 0 1294800 -378.68505 -378.68505 0.60880168 0.99103335 1.243325 -0.40795336 -378.68505 0 1294900 -378.68505 -378.68505 0.013292633 0.1251116 -0.62731262 0.54207892 -378.68505 0 1295000 -378.68505 -378.68505 -0.065331909 -0.067960738 -0.14110271 0.013067721 -378.68505 0 1295069 -378.68505 -378.68505 0.0067625391 -0.0036647855 -0.031915147 0.05586755 -378.68505 0 Loop time of 5.42586 on 1 procs for 551 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 = -378.681506214 -378.685053044 -378.685053044 Force two-norm initial, final = 0.996038 6.86507e-05 Force max component initial, final = 0.843958 4.93474e-05 Final line search alpha, max atom move = 1 4.93474e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0038 | 4.0038 | 4.0038 | 0.0 | 73.79 Neigh | 0.69967 | 0.69967 | 0.69967 | 0.0 | 12.90 Comm | 0.18834 | 0.18834 | 0.18834 | 0.0 | 3.47 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.02 Other | | 0.5326 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 154 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 : 1295069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295069 -378.58896 -378.58896 186.10569 -301.47692 53.37589 806.4181 -378.58896 0 1295100 -378.59117 -378.59117 40.805017 -2.5571229 -3.7767812 128.74895 -378.59117 0 1295200 -378.59157 -378.59157 32.919319 10.037646 54.354564 34.365748 -378.59157 0 1295300 -378.5916 -378.5916 -2.8359435 -4.7991748 -6.7573169 3.0486612 -378.5916 0 1295400 -378.5916 -378.5916 0.35925763 1.597302 -0.23656245 -0.28296669 -378.5916 0 1295500 -378.5916 -378.5916 0.66770843 0.028934044 0.51550537 1.4586859 -378.5916 0 1295600 -378.5916 -378.5916 0.21788682 -0.078924535 0.18998877 0.54259622 -378.5916 0 1295700 -378.5916 -378.5916 0.047667023 0.029318881 0.033751786 0.079930403 -378.5916 0 1295745 -378.5916 -378.5916 0.092809323 0.05517812 0.064807413 0.15844243 -378.5916 0 Loop time of 6.24737 on 1 procs for 676 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 = -378.588955045 -378.591599837 -378.591599837 Force two-norm initial, final = 0.802932 0.000179466 Force max component initial, final = 0.712585 0.000139997 Final line search alpha, max atom move = 1 0.000139997 Iterations, force evaluations = 676 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1534 | 5.1534 | 5.1534 | 0.0 | 82.49 Neigh | 0.42165 | 0.42165 | 0.42165 | 0.0 | 6.75 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 2.28 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.33 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.02 Other | | 0.5075 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 108 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 : 1295745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295745 -378.51672 -378.51672 75.439658 -342.93433 44.779432 524.47387 -378.51672 0 1295800 -378.51795 -378.51795 -13.617251 -7.2471391 2.6169381 -36.221552 -378.51795 0 1295900 -378.51802 -378.51802 -2.3669038 -0.31937536 -7.5883706 0.80703463 -378.51802 0 1296000 -378.51803 -378.51803 -0.54230963 -0.75582534 -2.9514882 2.0803847 -378.51803 0 1296100 -378.51803 -378.51803 1.2729794 1.2277735 1.4078816 1.1832829 -378.51803 0 1296200 -378.51803 -378.51803 -0.045680099 0.068510037 0.12179327 -0.3273436 -378.51803 0 1296300 -378.51803 -378.51803 -0.013024368 -0.023090087 -0.072908766 0.056925749 -378.51803 0 1296400 -378.51803 -378.51803 -0.012294987 0.039820023 -0.0049833712 -0.071721612 -378.51803 0 1296500 -378.51803 -378.51803 -0.00349322 0.060339842 -0.088110286 0.017290785 -378.51803 0 1296600 -378.51803 -378.51803 8.3864201e-05 4.2436861e-05 0.00013561431 7.3541438e-05 -378.51803 0 1296643 -378.51803 -378.51803 -0.00011784382 -0.00019708258 -0.00012031455 -3.6134317e-05 -378.51803 0 Loop time of 8.01292 on 1 procs for 898 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 = -378.516723758 -378.518028843 -378.518028843 Force two-norm initial, final = 0.587683 2.06927e-07 Force max component initial, final = 0.463573 1.74239e-07 Final line search alpha, max atom move = 1 1.74239e-07 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3673 | 6.3673 | 6.3673 | 0.0 | 79.46 Neigh | 0.35614 | 0.35614 | 0.35614 | 0.0 | 4.44 Comm | 0.22341 | 0.22341 | 0.22341 | 0.0 | 2.79 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.01 Modify | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.03 Other | | 1.064 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 1296643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296643 -378.46483 -378.46483 82.305749 -231.49327 36.865397 441.54512 -378.46483 0 1296700 -378.46549 -378.46549 9.2966297 22.164377 20.876497 -15.150985 -378.46549 0 1296800 -378.46552 -378.46552 -0.13155076 0.16716036 0.021962683 -0.58377532 -378.46552 0 1296900 -378.46552 -378.46552 -0.48758926 0.63410081 -0.74231349 -1.3545551 -378.46552 0 1297000 -378.46552 -378.46552 0.11045902 0.015788636 0.022017459 0.29357098 -378.46552 0 1297100 -378.46552 -378.46552 0.0078338396 0.031068818 -0.012464439 0.0048971392 -378.46552 0 1297175 -378.46552 -378.46552 -0.0038131021 -0.022437089 0.018162282 -0.0071644992 -378.46552 0 Loop time of 4.79152 on 1 procs for 532 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 = -378.464827226 -378.46551683 -378.46551683 Force two-norm initial, final = 0.463163 2.63867e-05 Force max component initial, final = 0.390315 1.98373e-05 Final line search alpha, max atom move = 1 1.98373e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8952 | 3.8952 | 3.8952 | 0.0 | 81.29 Neigh | 0.29009 | 0.29009 | 0.29009 | 0.0 | 6.05 Comm | 0.20304 | 0.20304 | 0.20304 | 0.0 | 4.24 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.017455 | 0.017455 | 0.017455 | 0.0 | 0.36 Other | | 0.3855 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1297175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297175 -378.43591 -378.43591 36.783938 -76.801935 33.489267 153.66448 -378.43591 0 1297200 -378.43607 -378.43607 -23.666965 -20.512991 -53.60828 3.1203758 -378.43607 0 1297300 -378.43608 -378.43608 0.55557373 -2.0925153 1.9553785 1.803858 -378.43608 0 1297400 -378.43608 -378.43608 -0.65863681 -1.2872848 -0.43795557 -0.25067007 -378.43608 0 1297500 -378.43608 -378.43608 0.0058197517 -0.13353441 0.063465234 0.087528436 -378.43608 0 1297517 -378.43608 -378.43608 -0.031560556 -0.0056504747 -0.069146931 -0.019884262 -378.43608 0 Loop time of 3.03039 on 1 procs for 342 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 = -378.435906701 -378.436077255 -378.436077255 Force two-norm initial, final = 0.17056 7.35384e-05 Force max component initial, final = 0.135847 6.11302e-05 Final line search alpha, max atom move = 1 6.11302e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3855 | 2.3855 | 2.3855 | 0.0 | 78.72 Neigh | 0.092087 | 0.092087 | 0.092087 | 0.0 | 3.04 Comm | 0.13499 | 0.13499 | 0.13499 | 0.0 | 4.45 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.03 Other | | 0.4169 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297517 -378.43056 -378.43056 -33.952856 -17.959031 -49.579001 -34.320536 -378.43056 0 1297600 -378.43057 -378.43057 -1.9822404 -2.3611093 -0.70404742 -2.8815644 -378.43057 0 1297700 -378.43057 -378.43057 -0.17912648 0.26580868 -0.47601011 -0.32717799 -378.43057 0 1297800 -378.43057 -378.43057 -0.31525043 -0.34037046 0.14405394 -0.74943478 -378.43057 0 1297900 -378.43057 -378.43057 1.9553111e-05 -0.0002445484 0.0006191493 -0.00031594157 -378.43057 0 1298000 -378.43057 -378.43057 5.4942424e-07 -3.5852131e-05 2.627784e-05 1.1222564e-05 -378.43057 0 1298100 -378.43057 -378.43057 1.3979949e-07 -3.1124079e-07 5.7377084e-07 1.5686842e-07 -378.43057 0 1298184 -378.43057 -378.43057 2.3906061e-08 4.2390148e-08 3.2932757e-08 -3.6047224e-09 -378.43057 0 Loop time of 5.61032 on 1 procs for 667 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 = -378.430556106 -378.430565647 -378.430565647 Force two-norm initial, final = 0.0588895 4.77059e-11 Force max component initial, final = 0.0438321 3.74756e-11 Final line search alpha, max atom move = 1 3.74756e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6946 | 4.6946 | 4.6946 | 0.0 | 83.68 Neigh | 0.019628 | 0.019628 | 0.019628 | 0.0 | 0.35 Comm | 0.20361 | 0.20361 | 0.20361 | 0.0 | 3.63 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.034584 | 0.034584 | 0.034584 | 0.0 | 0.62 Other | | 0.6577 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298184 -378.44906 -378.44906 -9.9024713 59.245964 97.67211 -186.62549 -378.44906 0 1298200 -378.44916 -378.44916 50.878107 66.21986 63.264897 23.149562 -378.44916 0 1298300 -378.44919 -378.44919 -3.1530879 -2.9788856 -4.067198 -2.4131802 -378.44919 0 1298400 -378.44919 -378.44919 -0.056686773 -0.10002861 0.11967906 -0.18971078 -378.44919 0 1298500 -378.44919 -378.44919 -0.021778319 -0.010393555 -0.041931489 -0.013009913 -378.44919 0 1298600 -378.44919 -378.44919 -0.00096041184 -0.0014909591 -0.00084409275 -0.00054618369 -378.44919 0 1298674 -378.44919 -378.44919 -3.8759368e-06 1.1930235e-05 5.5781552e-06 -2.9136201e-05 -378.44919 0 Loop time of 4.48737 on 1 procs for 490 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 = -378.449064504 -378.449186604 -378.449186604 Force two-norm initial, final = 0.201472 3.32222e-08 Force max component initial, final = 0.164989 2.57594e-08 Final line search alpha, max atom move = 1 2.57594e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6212 | 3.6212 | 3.6212 | 0.0 | 80.70 Neigh | 0.31171 | 0.31171 | 0.31171 | 0.0 | 6.95 Comm | 0.19986 | 0.19986 | 0.19986 | 0.0 | 4.45 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.02 Other | | 0.3533 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1298674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298674 -378.49257 -378.49257 -107.85481 142.86522 -30.043458 -436.38621 -378.49257 0 1298700 -378.49307 -378.49307 34.368371 57.444856 54.812566 -9.1523088 -378.49307 0 1298800 -378.49314 -378.49314 0.59555258 5.2041176 -2.0306208 -1.3868391 -378.49314 0 1298900 -378.49314 -378.49314 0.24068474 0.98025231 0.29148308 -0.54968117 -378.49314 0 1299000 -378.49314 -378.49314 0.29537758 0.99154756 1.2481813 -1.3535961 -378.49314 0 1299100 -378.49314 -378.49314 0.14766314 0.25783054 0.072665175 0.1124937 -378.49314 0 1299200 -378.49314 -378.49314 5.4439607e-05 0.00078772944 0.00020544235 -0.00082985297 -378.49314 0 1299300 -378.49314 -378.49314 -0.00040072731 -5.6558996e-05 8.6419885e-05 -0.0012320428 -378.49314 0 1299400 -378.49314 -378.49314 1.1637283e-05 -2.7477359e-05 -2.9336891e-05 9.1726099e-05 -378.49314 0 1299500 -378.49314 -378.49314 2.417629e-08 -7.5165833e-08 9.6157549e-08 5.1537154e-08 -378.49314 0 1299559 -378.49314 -378.49314 3.2765696e-09 1.1674392e-09 3.5220462e-09 5.1402232e-09 -378.49314 0 Loop time of 7.72409 on 1 procs for 885 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 = -378.492567335 -378.493139535 -378.493139535 Force two-norm initial, final = 0.424284 8.11141e-12 Force max component initial, final = 0.385786 4.54431e-12 Final line search alpha, max atom move = 1 4.54431e-12 Iterations, force evaluations = 885 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4812 | 6.4812 | 6.4812 | 0.0 | 83.91 Neigh | 0.24078 | 0.24078 | 0.24078 | 0.0 | 3.12 Comm | 0.28047 | 0.28047 | 0.28047 | 0.0 | 3.63 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.03 Other | | 0.7192 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 54 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 : 1299559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299559 -378.55919 -378.55919 -129.06785 298.39998 -40.771413 -644.83212 -378.55919 0 1299600 -378.56033 -378.56033 38.312371 17.496896 79.79396 17.646257 -378.56033 0 1299700 -378.56044 -378.56044 -3.5234831 -5.7367494 -5.2716866 0.43798687 -378.56044 0 1299800 -378.56045 -378.56045 0.30720778 1.7140357 -0.34419771 -0.44821467 -378.56045 0 1299900 -378.56045 -378.56045 0.025244438 -0.0063806793 0.054045116 0.028068878 -378.56045 0 1300000 -378.56045 -378.56045 0.0001653205 0.00017266783 0.00016121613 0.00016207753 -378.56045 0 1300100 -378.56045 -378.56045 1.6091889e-07 6.865568e-07 -1.1144441e-07 -9.2355738e-08 -378.56045 0 1300200 -378.56045 -378.56045 -1.7155851e-08 -1.3535858e-08 -1.1662761e-08 -2.6268936e-08 -378.56045 0 1300212 -378.56045 -378.56045 -1.3058458e-08 -1.3740524e-08 -8.3625405e-09 -1.7072311e-08 -378.56045 0 Loop time of 6.04485 on 1 procs for 653 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 = -378.559193441 -378.560446698 -378.560446698 Force two-norm initial, final = 0.653393 3.25823e-11 Force max component initial, final = 0.570003 1.50922e-11 Final line search alpha, max atom move = 1 1.50922e-11 Iterations, force evaluations = 653 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7824 | 4.7824 | 4.7824 | 0.0 | 79.12 Neigh | 0.4991 | 0.4991 | 0.4991 | 0.0 | 8.26 Comm | 0.29533 | 0.29533 | 0.29533 | 0.0 | 4.89 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.02 Other | | 0.4662 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 1300212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300212 -378.646 -378.646 -237.17621 246.73507 -57.991209 -900.2725 -378.646 0 1300300 -378.64828 -378.64828 9.184055 1.9668166 2.1250195 23.460329 -378.64828 0 1300400 -378.64834 -378.64834 1.6086429 0.25446803 3.0372574 1.5342033 -378.64834 0 1300500 -378.64834 -378.64834 0.035769443 0.01798396 0.60442863 -0.51510426 -378.64834 0 1300600 -378.64834 -378.64834 0.23268085 -0.40338613 0.30231915 0.79910952 -378.64834 0 1300700 -378.64834 -378.64834 0.0032088095 0.0023702016 -0.0051066957 0.012362923 -378.64834 0 1300800 -378.64834 -378.64834 0.00010024483 0.00022296513 0.00018612596 -0.00010835661 -378.64834 0 1300900 -378.64834 -378.64834 4.2785894e-06 1.6167553e-06 9.8462592e-07 1.0234387e-05 -378.64834 0 1300927 -378.64834 -378.64834 4.1211087e-05 5.7525024e-05 2.0223197e-05 4.5885042e-05 -378.64834 0 Loop time of 6.39142 on 1 procs for 715 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 = -378.645997877 -378.648339402 -378.648339402 Force two-norm initial, final = 0.859555 6.76494e-08 Force max component initial, final = 0.795696 5.08262e-08 Final line search alpha, max atom move = 1 5.08262e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3346 | 5.3346 | 5.3346 | 0.0 | 83.47 Neigh | 0.37498 | 0.37498 | 0.37498 | 0.0 | 5.87 Comm | 0.22382 | 0.22382 | 0.22382 | 0.0 | 3.50 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.02 Other | | 0.4562 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1300927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300927 -378.75233 -378.75233 -273.15246 303.68145 -61.14493 -1061.9939 -378.75233 0 1301000 -378.75554 -378.75554 48.640786 40.567007 35.153476 70.201873 -378.75554 0 1301100 -378.75564 -378.75564 13.549713 15.256798 4.9547021 20.437639 -378.75564 0 1301200 -378.75565 -378.75565 -0.017124393 -0.18016008 0.14810552 -0.019318618 -378.75565 0 1301300 -378.75565 -378.75565 -0.0055424441 -0.110692 0.038011121 0.05605355 -378.75565 0 1301400 -378.75565 -378.75565 -2.0004041e-05 0.00094499574 -0.0011116002 0.00010659236 -378.75565 0 1301500 -378.75565 -378.75565 -1.1508998e-06 -6.6790684e-07 -1.0474163e-06 -1.7373763e-06 -378.75565 0 1301600 -378.75565 -378.75565 1.3603128e-08 1.318828e-08 1.2896811e-09 2.6331424e-08 -378.75565 0 1301669 -378.75565 -378.75565 -3.9193187e-09 -4.5324718e-09 -9.2738293e-10 -6.2981015e-09 -378.75565 0 Loop time of 6.99006 on 1 procs for 742 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 = -378.752333202 -378.755646735 -378.755646735 Force two-norm initial, final = 1.01696 7.86573e-12 Force max component initial, final = 0.938423 5.56568e-12 Final line search alpha, max atom move = 1 5.56568e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5274 | 5.5274 | 5.5274 | 0.0 | 79.07 Neigh | 0.67974 | 0.67974 | 0.67974 | 0.0 | 9.72 Comm | 0.23287 | 0.23287 | 0.23287 | 0.0 | 3.33 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.02 Other | | 0.5481 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 145 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301669 -378.87314 -378.87314 -250.15887 423.15001 -53.076993 -1120.5496 -378.87314 0 1301700 -378.87665 -378.87665 218.43784 245.92049 153.10935 256.2837 -378.87665 0 1301800 -378.87709 -378.87709 31.866419 10.286734 80.129038 5.1834861 -378.87709 0 1301900 -378.87713 -378.87713 -2.2905655 0.82505505 -3.9624559 -3.7342956 -378.87713 0 1302000 -378.87713 -378.87713 0.035329126 -0.028900213 -0.14769775 0.28258534 -378.87713 0 1302100 -378.87713 -378.87713 -0.37733095 -0.30254082 -0.5727559 -0.25669612 -378.87713 0 1302156 -378.87713 -378.87713 -0.015091072 -0.015253092 -0.018259531 -0.011760595 -378.87713 0 Loop time of 4.96553 on 1 procs for 487 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 = -378.873144172 -378.877132945 -378.877132945 Force two-norm initial, final = 1.1039 3.02386e-05 Force max component initial, final = 0.989911 1.61283e-05 Final line search alpha, max atom move = 1 1.61283e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5626 | 3.5626 | 3.5626 | 0.0 | 71.75 Neigh | 0.75442 | 0.75442 | 0.75442 | 0.0 | 15.19 Comm | 0.20397 | 0.20397 | 0.20397 | 0.0 | 4.11 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.02 Other | | 0.4432 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302156 -379.00341 -379.00341 -313.08324 418.52821 -113.59952 -1244.1784 -379.00341 0 1302200 -379.00782 -379.00782 -50.933382 -6.8852683 9.6861598 -155.60104 -379.00782 0 1302300 -379.00818 -379.00818 -22.552722 -1.5177143 -0.19183667 -65.948616 -379.00818 0 1302400 -379.00824 -379.00824 1.0690049 6.4464489 5.9901527 -9.2295869 -379.00824 0 1302500 -379.00825 -379.00825 1.694877 1.4407437 1.4948337 2.1490536 -379.00825 0 1302600 -379.00825 -379.00825 0.71339371 0.75631329 0.75872139 0.62514646 -379.00825 0 1302700 -379.00825 -379.00825 -0.021856784 -0.025568364 -0.011651496 -0.028350493 -379.00825 0 1302800 -379.00825 -379.00825 0.00051905068 0.00045043925 0.00085408009 0.00025263269 -379.00825 0 1302888 -379.00825 -379.00825 1.5866305e-07 -6.6178712e-06 1.0782538e-05 -3.6886779e-06 -379.00825 0 Loop time of 8.13888 on 1 procs for 732 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 = -379.003405022 -379.0082465 -379.0082465 Force two-norm initial, final = 1.21128 7.65266e-08 Force max component initial, final = 1.09886 1.7856e-08 Final line search alpha, max atom move = 1 1.7856e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1907 | 5.1907 | 5.1907 | 0.0 | 63.78 Neigh | 1.7691 | 1.7691 | 1.7691 | 0.0 | 21.74 Comm | 0.35046 | 0.35046 | 0.35046 | 0.0 | 4.31 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.02 Other | | 0.8267 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 402 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302888 -379.13664 -379.13664 -291.16481 462.88048 -95.458646 -1240.9163 -379.13664 0 1302900 -379.13995 -379.13995 307.97556 162.82598 464.65164 296.44906 -379.13995 0 1303000 -379.14148 -379.14148 -17.666072 -64.84436 -41.22415 53.070294 -379.14148 0 1303100 -379.14158 -379.14158 -22.702807 -14.536346 -22.647187 -30.924888 -379.14158 0 1303200 -379.14159 -379.14159 -2.5836881 -4.0944817 -2.1182709 -1.5383117 -379.14159 0 1303300 -379.14159 -379.14159 0.063631064 0.8225922 -0.6935477 0.061848698 -379.14159 0 1303400 -379.14159 -379.14159 0.0068987519 0.013093907 0.039918828 -0.03231648 -379.14159 0 1303500 -379.14159 -379.14159 0.016536132 0.028731953 0.016531066 0.0043453773 -379.14159 0 1303541 -379.14159 -379.14159 -0.0081151624 -0.011566005 -0.015095023 0.0023155415 -379.14159 0 Loop time of 6.77446 on 1 procs for 653 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 = -379.136638769 -379.14158968 -379.14158968 Force two-norm initial, final = 1.22029 2.4852e-05 Force max component initial, final = 1.09567 1.33262e-05 Final line search alpha, max atom move = 1 1.33262e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7716 | 4.7716 | 4.7716 | 0.0 | 70.44 Neigh | 1.1964 | 1.1964 | 1.1964 | 0.0 | 17.66 Comm | 0.35706 | 0.35706 | 0.35706 | 0.0 | 5.27 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.02 Other | | 0.4477 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 257 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303541 -379.26369 -379.26369 -252.68146 447.6313 42.4826 -1248.1583 -379.26369 0 1303600 -379.26816 -379.26816 -114.03187 -66.213166 -212.90927 -62.973167 -379.26816 0 1303700 -379.2685 -379.2685 -11.820534 -17.993581 9.6775281 -27.145549 -379.2685 0 1303800 -379.26851 -379.26851 4.0405941 3.6239366 6.3518711 2.1459745 -379.26851 0 1303900 -379.26851 -379.26851 0.53651526 0.15261089 0.88766128 0.56927359 -379.26851 0 1304000 -379.26851 -379.26851 0.10479016 0.091105073 0.0044519654 0.21881344 -379.26851 0 1304100 -379.26851 -379.26851 -0.0019743685 -0.0017216891 -0.0028913226 -0.001310094 -379.26851 0 1304130 -379.26851 -379.26851 -0.0026791117 -0.0053932787 -0.0027157705 7.1714015e-05 -379.26851 0 Loop time of 5.77335 on 1 procs for 589 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 = -379.263686018 -379.268512946 -379.268512946 Force two-norm initial, final = 1.21404 6.65404e-06 Force max component initial, final = 1.10177 4.75821e-06 Final line search alpha, max atom move = 1 4.75821e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7143 | 3.7143 | 3.7143 | 0.0 | 64.34 Neigh | 0.88067 | 0.88067 | 0.88067 | 0.0 | 15.25 Comm | 0.37049 | 0.37049 | 0.37049 | 0.0 | 6.42 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.02 Other | | 0.8064 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 170 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 : 1304130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304130 -379.37599 -379.37599 -222.94653 362.26973 75.244776 -1106.3541 -379.37599 0 1304200 -379.37946 -379.37946 62.996084 53.699304 77.867514 57.421435 -379.37946 0 1304300 -379.37968 -379.37968 -4.2403966 -6.8456049 1.9671148 -7.8426996 -379.37968 0 1304400 -379.3797 -379.3797 -0.61123571 -0.90795052 -0.78642447 -0.13933214 -379.3797 0 1304500 -379.3797 -379.3797 0.0088273306 -0.03976753 0.51549306 -0.44924354 -379.3797 0 1304600 -379.3797 -379.3797 -0.061939579 0.014351113 -0.04554656 -0.15462329 -379.3797 0 1304700 -379.3797 -379.3797 -0.0029836047 -0.0056924783 -0.0012753095 -0.0019830263 -379.3797 0 1304738 -379.3797 -379.3797 -0.0015139255 -0.0038682668 0.0026568082 -0.0033303179 -379.3797 0 Loop time of 5.91811 on 1 procs for 608 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 = -379.375990753 -379.379704226 -379.379704226 Force two-norm initial, final = 1.06772 5.1644e-06 Force max component initial, final = 0.976344 3.41224e-06 Final line search alpha, max atom move = 1 3.41224e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4187 | 4.4187 | 4.4187 | 0.0 | 74.66 Neigh | 0.56086 | 0.56086 | 0.56086 | 0.0 | 9.48 Comm | 0.29032 | 0.29032 | 0.29032 | 0.0 | 4.91 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.02 Other | | 0.6467 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 155 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 : 1304738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304738 -379.46316 -379.46316 -105.03309 242.1351 135.96126 -693.19564 -379.46316 0 1304800 -379.46492 -379.46492 24.774468 29.198882 36.658606 8.4659167 -379.46492 0 1304900 -379.46501 -379.46501 -2.6055402 -17.658113 -2.1810942 12.022586 -379.46501 0 1305000 -379.46502 -379.46502 -0.71180647 -0.59250266 0.54976 -2.0926767 -379.46502 0 1305100 -379.46502 -379.46502 0.052838564 0.013833868 -0.15947802 0.30415985 -379.46502 0 1305200 -379.46502 -379.46502 0.10248904 0.31477336 0.16483825 -0.1721445 -379.46502 0 1305265 -379.46502 -379.46502 -0.00014490774 0.0046735802 0.012692136 -0.017800439 -379.46502 0 Loop time of 5.48942 on 1 procs for 527 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 = -379.463163641 -379.46501803 -379.46501803 Force two-norm initial, final = 0.693048 2.65517e-05 Force max component initial, final = 0.611618 1.57082e-05 Final line search alpha, max atom move = 1 1.57082e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9926 | 3.9926 | 3.9926 | 0.0 | 72.73 Neigh | 0.85578 | 0.85578 | 0.85578 | 0.0 | 15.59 Comm | 0.20926 | 0.20926 | 0.20926 | 0.0 | 3.81 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.02 Other | | 0.4303 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 206 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305265 -379.51649 -379.51649 -116.11204 68.607683 95.166631 -512.11045 -379.51649 0 1305300 -379.51728 -379.51728 8.9259583 -12.717756 0.74307181 38.752559 -379.51728 0 1305400 -379.51735 -379.51735 -2.1183259 -6.1411338 -0.82438965 0.6105456 -379.51735 0 1305500 -379.51736 -379.51736 -1.0456945 -0.69315943 -1.2374612 -1.2064628 -379.51736 0 1305600 -379.51736 -379.51736 -0.0070770679 -0.007325814 -0.007166983 -0.0067384068 -379.51736 0 1305665 -379.51736 -379.51736 6.9998548e-06 0.00032549798 0.00054523862 -0.00084973704 -379.51736 0 Loop time of 4.10245 on 1 procs for 400 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 = -379.516487333 -379.517359548 -379.517359548 Force two-norm initial, final = 0.484422 1.91181e-06 Force max component initial, final = 0.451801 7.49737e-07 Final line search alpha, max atom move = 1 7.49737e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9653 | 2.9653 | 2.9653 | 0.0 | 72.28 Neigh | 0.60954 | 0.60954 | 0.60954 | 0.0 | 14.86 Comm | 0.13002 | 0.13002 | 0.13002 | 0.0 | 3.17 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.02 Other | | 0.3965 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 136 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 : 1305665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305665 -379.5342 -379.5342 -30.528056 -77.680415 132.63762 -146.54137 -379.5342 0 1305700 -379.53433 -379.53433 30.370909 28.596615 45.872357 16.643755 -379.53433 0 1305800 -379.53435 -379.53435 23.875795 34.111057 20.682373 16.833955 -379.53435 0 1305900 -379.53436 -379.53436 1.7595459 2.3349906 2.0637124 0.87993471 -379.53436 0 1306000 -379.53436 -379.53436 -3.0721517 -3.1451355 -3.9257595 -2.14556 -379.53436 0 1306100 -379.53436 -379.53436 -0.0058308997 0.023476086 -0.082899415 0.04193063 -379.53436 0 1306171 -379.53436 -379.53436 -0.0077111896 -0.018014636 -0.0077278513 0.0026089188 -379.53436 0 Loop time of 4.65559 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534202822 -379.534358437 -379.534358437 Force two-norm initial, final = 0.195117 1.98278e-05 Force max component initial, final = 0.129272 1.58918e-05 Final line search alpha, max atom move = 1 1.58918e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7148 | 3.7148 | 3.7148 | 0.0 | 79.79 Neigh | 0.36723 | 0.36723 | 0.36723 | 0.0 | 7.89 Comm | 0.24823 | 0.24823 | 0.24823 | 0.0 | 5.33 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.324 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1306171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306171 -379.5162 -379.5162 55.008124 -247.44273 191.35315 221.11395 -379.5162 0 1306200 -379.51636 -379.51636 6.2297429 0.49618697 19.995858 -1.8028161 -379.51636 0 1306300 -379.51637 -379.51637 0.6104933 2.3860416 -0.24330471 -0.31125695 -379.51637 0 1306400 -379.51638 -379.51638 -0.030005466 0.12294852 -0.16360511 -0.049359808 -379.51638 0 1306500 -379.51638 -379.51638 -0.056060022 -0.42207555 0.28776672 -0.033871228 -379.51638 0 1306600 -379.51638 -379.51638 -0.079891604 -0.07732896 -0.065942281 -0.09640357 -379.51638 0 1306700 -379.51638 -379.51638 -0.00020885675 -4.6688732e-05 -0.0004031931 -0.00017668842 -379.51638 0 1306705 -379.51638 -379.51638 5.2879097e-05 -7.1026821e-05 0.00027996217 -5.0298062e-05 -379.51638 0 Loop time of 4.68937 on 1 procs for 534 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 = -379.51620112 -379.516375065 -379.516375065 Force two-norm initial, final = 0.342651 3.6529e-07 Force max component initial, final = 0.218276 2.46945e-07 Final line search alpha, max atom move = 1 2.46945e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1452 | 4.1452 | 4.1452 | 0.0 | 88.40 Neigh | 0.18161 | 0.18161 | 0.18161 | 0.0 | 3.87 Comm | 0.16355 | 0.16355 | 0.16355 | 0.0 | 3.49 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.03 Other | | 0.1975 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 1306705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306705 -379.46523 -379.46523 163.12422 -394.71979 235.01252 649.07994 -379.46523 0 1306800 -379.4663 -379.4663 13.275561 16.892341 17.132836 5.8015067 -379.4663 0 1306900 -379.46635 -379.46635 3.5144413 -1.1160661 6.5690953 5.0902948 -379.46635 0 1307000 -379.46635 -379.46635 0.26583691 0.40040632 0.15207516 0.24502925 -379.46635 0 1307100 -379.46635 -379.46635 0.029540753 -0.026291099 0.065154803 0.049758554 -379.46635 0 1307200 -379.46635 -379.46635 0.0039379578 0.005926296 0.0010153319 0.0048722454 -379.46635 0 1307300 -379.46635 -379.46635 0.0001828029 0.00027166538 0.00019192181 8.4821512e-05 -379.46635 0 1307400 -379.46635 -379.46635 1.136838e-05 8.4831876e-06 6.1422553e-05 -3.58006e-05 -379.46635 0 1307426 -379.46635 -379.46635 3.9946449e-07 -1.8129311e-05 1.9805737e-05 -4.7803234e-07 -379.46635 0 Loop time of 6.8465 on 1 procs for 721 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.465226952 -379.466350655 -379.466350655 Force two-norm initial, final = 0.715967 2.38151e-08 Force max component initial, final = 0.572597 1.74717e-08 Final line search alpha, max atom move = 1 1.74717e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2291 | 5.2291 | 5.2291 | 0.0 | 76.38 Neigh | 0.75074 | 0.75074 | 0.75074 | 0.0 | 10.97 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 2.96 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.02 Other | | 0.6619 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 142 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 : 1307426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307426 -379.39007 -379.39007 233.51032 -427.5069 206.58559 921.45227 -379.39007 0 1307500 -379.39206 -379.39206 -17.531684 -41.844209 36.477552 -47.228394 -379.39206 0 1307600 -379.39219 -379.39219 2.4895568 9.268604 -5.8608255 4.0608921 -379.39219 0 1307700 -379.3922 -379.3922 0.83096459 2.1816422 0.022432912 0.28881867 -379.3922 0 1307800 -379.3922 -379.3922 0.17616377 0.044318179 0.39248184 0.091691296 -379.3922 0 1307900 -379.3922 -379.3922 0.05116345 0.47047378 -0.013059737 -0.30392369 -379.3922 0 1308000 -379.3922 -379.3922 -0.0063326672 0.021671185 -0.0024874001 -0.038181786 -379.3922 0 1308100 -379.3922 -379.3922 0.023069497 0.019635918 0.025564704 0.024007869 -379.3922 0 1308200 -379.3922 -379.3922 0.00020319877 0.00014955744 0.00020363024 0.00025640863 -379.3922 0 1308287 -379.3922 -379.3922 -1.1730898e-08 9.2276302e-10 -2.7491879e-08 -8.6235786e-09 -379.3922 0 Loop time of 7.76573 on 1 procs for 861 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39007074 -379.392202966 -379.392202966 Force two-norm initial, final = 0.937816 1.18593e-10 Force max component initial, final = 0.812978 2.7754e-11 Final line search alpha, max atom move = 1 2.7754e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4356 | 6.4356 | 6.4356 | 0.0 | 82.87 Neigh | 0.52729 | 0.52729 | 0.52729 | 0.0 | 6.79 Comm | 0.23452 | 0.23452 | 0.23452 | 0.0 | 3.02 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.02 Other | | 0.5661 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 103 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 : 1308287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308287 -379.30154 -379.30154 117.07832 -483.7707 157.82873 677.17691 -379.30154 0 1308300 -379.30322 -379.30322 -6.3187019 152.58061 81.668797 -253.20551 -379.30322 0 1308400 -379.30376 -379.30376 0.82382521 -2.0042301 -1.5798089 6.0555146 -379.30376 0 1308500 -379.30379 -379.30379 -0.13350997 0.26690952 -0.12893946 -0.53849997 -379.30379 0 1308600 -379.30379 -379.30379 -0.18585608 -0.28132002 -0.16394774 -0.11230049 -379.30379 0 1308700 -379.30379 -379.30379 0.040203674 -0.0063495763 -0.018032526 0.14499312 -379.30379 0 1308759 -379.30379 -379.30379 -0.0008881984 0.0011293909 0.0013675229 -0.005161509 -379.30379 0 Loop time of 4.8003 on 1 procs for 472 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 = -379.301538092 -379.303791517 -379.303791517 Force two-norm initial, final = 0.783609 7.09127e-06 Force max component initial, final = 0.597579 4.55416e-06 Final line search alpha, max atom move = 1 4.55416e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.703 | 3.703 | 3.703 | 0.0 | 77.14 Neigh | 0.76604 | 0.76604 | 0.76604 | 0.0 | 15.96 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 2.52 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.2088 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 164 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308759 -379.37521 -379.37521 -133.05272 14.273114 226.02635 -639.45763 -379.37521 0 1308800 -379.37648 -379.37648 36.236706 35.088696 42.730311 30.891112 -379.37648 0 1308900 -379.37662 -379.37662 -12.319391 -10.81316 -11.153604 -14.991411 -379.37662 0 1309000 -379.37663 -379.37663 1.9928829 0.53560775 3.1925025 2.2505383 -379.37663 0 1309100 -379.37663 -379.37663 0.1868688 -0.16048944 0.27099542 0.45010043 -379.37663 0 1309200 -379.37663 -379.37663 -0.43006048 -1.1060244 -0.40117764 0.21702058 -379.37663 0 1309300 -379.37663 -379.37663 -0.10551455 -0.10238827 -0.13546061 -0.078694782 -379.37663 0 1309360 -379.37663 -379.37663 0.0037996786 0.014737926 0.0035307283 -0.0068696182 -379.37663 0 Loop time of 6.01796 on 1 procs for 601 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 = -379.375207233 -379.376634816 -379.376634816 Force two-norm initial, final = 0.626704 1.82791e-05 Force max component initial, final = 0.564381 1.30062e-05 Final line search alpha, max atom move = 1 1.30062e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3984 | 4.3984 | 4.3984 | 0.0 | 73.09 Neigh | 0.75216 | 0.75216 | 0.75216 | 0.0 | 12.50 Comm | 0.29074 | 0.29074 | 0.29074 | 0.0 | 4.83 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017556 | 0.017556 | 0.017556 | 0.0 | 0.29 Other | | 0.5588 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 186 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309360 -379.28854 -379.28854 112.39982 -573.2563 295.18025 615.2755 -379.28854 0 1309400 -379.29038 -379.29038 42.363262 46.909657 47.588467 32.591662 -379.29038 0 1309500 -379.29047 -379.29047 -1.5919713 -1.357137 -1.7092308 -1.7095462 -379.29047 0 1309600 -379.29047 -379.29047 0.32667612 0.95476382 -0.80445492 0.82971945 -379.29047 0 1309700 -379.29048 -379.29048 0.59537415 0.67956197 1.0191261 0.087434364 -379.29048 0 1309800 -379.29048 -379.29048 0.27389922 0.41288629 0.010141363 0.39866999 -379.29048 0 1309900 -379.29048 -379.29048 0.01693613 0.0017978558 0.041076778 0.0079337565 -379.29048 0 1309964 -379.29048 -379.29048 0.0032795179 0.0037739565 0.0012764845 0.0047881128 -379.29048 0 Loop time of 5.74645 on 1 procs for 604 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 = -379.288538068 -379.29047637 -379.29047637 Force two-norm initial, final = 0.819275 7.09945e-06 Force max component initial, final = 0.542976 4.22501e-06 Final line search alpha, max atom move = 1 4.22501e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6147 | 4.6147 | 4.6147 | 0.0 | 80.31 Neigh | 0.64366 | 0.64366 | 0.64366 | 0.0 | 11.20 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 2.17 Output | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.29 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.02 Other | | 0.3454 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 124 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 : 1309964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309964 -379.2004 -379.2004 118.90702 -597.01526 265.58933 688.14697 -379.2004 0 1310000 -379.2024 -379.2024 76.786531 33.000977 152.44594 44.912676 -379.2024 0 1310100 -379.20263 -379.20263 -0.43802111 0.41005248 -11.885706 10.16159 -379.20263 0 1310200 -379.20265 -379.20265 0.78670185 0.12380564 -0.15475491 2.3910548 -379.20265 0 1310300 -379.20265 -379.20265 0.40358794 -0.72603305 1.6212813 0.31551562 -379.20265 0 1310400 -379.20265 -379.20265 -0.056355878 -0.68701199 -0.41442631 0.93237066 -379.20265 0 1310500 -379.20267 -379.20267 -12.422117 -21.017148 -27.588005 11.338801 -379.20267 0 1310600 -379.20268 -379.20268 1.2768016 -0.34427024 3.9972482 0.17742695 -379.20268 0 1310700 -379.20268 -379.20268 0.11015166 -1.3725183 1.6215171 0.081456216 -379.20268 0 1310800 -379.20268 -379.20268 0.016941762 0.066280944 -0.0066360425 -0.0088196164 -379.20268 0 1310884 -379.20268 -379.20268 0.0010099788 -0.001895825 0.0023061233 0.0026196382 -379.20268 0 Loop time of 8.30484 on 1 procs for 920 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 = -379.200402599 -379.202677265 -379.202677265 Force two-norm initial, final = 0.868374 5.04119e-06 Force max component initial, final = 0.607344 2.31171e-06 Final line search alpha, max atom move = 1 2.31171e-06 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9237 | 6.9237 | 6.9237 | 0.0 | 83.37 Neigh | 0.54487 | 0.54487 | 0.54487 | 0.0 | 6.56 Comm | 0.22417 | 0.22417 | 0.22417 | 0.0 | 2.70 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.02 Other | | 0.6097 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310884 -379.11912 -379.11912 85.498891 -535.26091 228.58811 563.16948 -379.11912 0 1310900 -379.12035 -379.12035 -111.45324 -181.65455 -88.952669 -63.752493 -379.12035 0 1311000 -379.12086 -379.12086 -14.125123 -10.079389 -8.6838087 -23.612173 -379.12086 0 1311100 -379.12088 -379.12088 4.3581363 1.7737983 6.0263677 5.2742428 -379.12088 0 1311200 -379.12091 -379.12091 -1.7337669 0.432964 0.65155855 -6.2858233 -379.12091 0 1311300 -379.12092 -379.12092 1.7279096 3.3840655 1.6169266 0.18273678 -379.12092 0 1311400 -379.12092 -379.12092 0.69301917 0.75580446 0.15545469 1.1677984 -379.12092 0 1311500 -379.12092 -379.12092 0.085681115 -0.026625799 0.081302536 0.20236661 -379.12092 0 1311600 -379.12092 -379.12092 0.19457067 0.21846691 0.14823131 0.21701378 -379.12092 0 1311700 -379.12092 -379.12092 0.0014588985 0.00095158849 -0.0031875689 0.0066126758 -379.12092 0 1311709 -379.12092 -379.12092 -0.00094774606 0.000800636 -0.0029211449 -0.00072272929 -379.12092 0 Loop time of 7.99729 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 = -379.11912401 -379.120917968 -379.120917968 Force two-norm initial, final = 0.745363 3.04787e-06 Force max component initial, final = 0.497139 2.5788e-06 Final line search alpha, max atom move = 1 2.5788e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3074 | 6.3074 | 6.3074 | 0.0 | 78.87 Neigh | 0.88338 | 0.88338 | 0.88338 | 0.0 | 11.05 Comm | 0.3408 | 0.3408 | 0.3408 | 0.0 | 4.26 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.019654 | 0.019654 | 0.019654 | 0.0 | 0.25 Other | | 0.4457 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 198 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311709 -379.0502 -379.0502 110.27951 -319.46669 186.40855 463.89665 -379.0502 0 1311800 -379.05133 -379.05133 -10.319038 -15.819469 -16.216144 1.0784988 -379.05133 0 1311900 -379.05134 -379.05134 1.7667319 3.5216868 -0.12077369 1.8992826 -379.05134 0 1312000 -379.05134 -379.05134 0.051940171 0.19927386 0.52507073 -0.56852407 -379.05134 0 1312100 -379.05134 -379.05134 0.7640158 1.3509693 0.1674308 0.77364736 -379.05134 0 1312200 -379.05134 -379.05134 -0.011823381 -0.072149663 -0.09036399 0.12704351 -379.05134 0 1312300 -379.05134 -379.05134 -0.0093080418 -0.047967054 0.008387708 0.011655221 -379.05134 0 1312339 -379.05134 -379.05134 0.0046046597 0.0012199919 -0.0036796902 0.016273677 -379.05134 0 Loop time of 5.66339 on 1 procs for 630 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 = -379.050196305 -379.051336238 -379.051336238 Force two-norm initial, final = 0.554391 1.52207e-05 Force max component initial, final = 0.409584 1.43678e-05 Final line search alpha, max atom move = 1 1.43678e-05 Iterations, force evaluations = 630 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6265 | 4.6265 | 4.6265 | 0.0 | 81.69 Neigh | 0.24772 | 0.24772 | 0.24772 | 0.0 | 4.37 Comm | 0.2066 | 0.2066 | 0.2066 | 0.0 | 3.65 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.02 Other | | 0.581 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1312339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312339 -378.99709 -378.99709 79.852596 -360.07422 112.16704 487.46497 -378.99709 0 1312400 -378.99781 -378.99781 -24.540109 -8.0004914 -45.469947 -20.149889 -378.99781 0 1312500 -378.99786 -378.99786 0.51514011 7.2744542 -8.1890006 2.4599667 -378.99786 0 1312600 -378.99786 -378.99786 0.36915564 0.066588999 0.88257751 0.15830042 -378.99786 0 1312700 -378.99786 -378.99786 -0.036606317 -0.31224103 -0.3398954 0.54231748 -378.99786 0 1312800 -378.99786 -378.99786 -0.058138912 -0.49895617 0.097114459 0.22742498 -378.99786 0 1312900 -378.99786 -378.99786 0.18518407 0.18224455 0.097227104 0.27608055 -378.99786 0 1313000 -378.99786 -378.99786 -0.013034789 -0.018038479 0.018206035 -0.039271922 -378.99786 0 1313057 -378.99786 -378.99786 -0.0084142495 -0.0082873012 -0.0084543303 -0.0085011169 -378.99786 0 Loop time of 6.49285 on 1 procs for 718 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.997088146 -378.997862434 -378.997862434 Force two-norm initial, final = 0.561631 1.79348e-05 Force max component initial, final = 0.430436 7.50592e-06 Final line search alpha, max atom move = 1 7.50592e-06 Iterations, force evaluations = 718 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3977 | 5.3977 | 5.3977 | 0.0 | 83.13 Neigh | 0.24961 | 0.24961 | 0.24961 | 0.0 | 3.84 Comm | 0.23342 | 0.23342 | 0.23342 | 0.0 | 3.60 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0018585 | 0.0018585 | 0.0018585 | 0.0 | 0.03 Other | | 0.61 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 1313057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313057 -378.96259 -378.96259 44.76312 -238.05318 58.813764 313.52878 -378.96259 0 1313100 -378.96288 -378.96288 -28.768066 -28.75657 -73.793013 16.245385 -378.96288 0 1313200 -378.9629 -378.9629 -0.15988709 -1.2730469 -0.54305109 1.3364367 -378.9629 0 1313300 -378.9629 -378.9629 0.20371406 0.24061447 0.019521536 0.35100617 -378.9629 0 1313386 -378.9629 -378.9629 -0.0046557137 -0.0026370699 -0.010799556 -0.00053051479 -378.9629 0 Loop time of 3.09561 on 1 procs for 329 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 = -378.962587118 -378.962904458 -378.962904458 Force two-norm initial, final = 0.362407 1.0051e-05 Force max component initial, final = 0.276869 9.53687e-06 Final line search alpha, max atom move = 1 9.53687e-06 Iterations, force evaluations = 329 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.507 | 2.507 | 2.507 | 0.0 | 80.98 Neigh | 0.19402 | 0.19402 | 0.19402 | 0.0 | 6.27 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 3.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.2729 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 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 : 1313386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313386 -378.94728 -378.94728 32.664148 -72.469462 37.306135 133.15577 -378.94728 0 1313400 -378.94732 -378.94732 -6.8685746 -29.993092 -8.5083537 17.895722 -378.94732 0 1313500 -378.94734 -378.94734 2.9834445 3.0220415 5.048392 0.87989984 -378.94734 0 1313600 -378.94734 -378.94734 0.46966906 1.0453984 0.9357191 -0.57211028 -378.94734 0 1313700 -378.94734 -378.94734 0.10169778 0.13372676 0.10696437 0.064402206 -378.94734 0 1313800 -378.94734 -378.94734 -0.0031051942 -0.0023410154 -0.0034426492 -0.0035319181 -378.94734 0 1313900 -378.94734 -378.94734 -3.4626437e-06 -5.6004154e-06 -1.5901154e-06 -3.1974004e-06 -378.94734 0 1313987 -378.94734 -378.94734 -1.513185e-08 -1.4847654e-09 -3.2198137e-08 -1.1712648e-08 -378.94734 0 Loop time of 5.25031 on 1 procs for 601 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 = -378.947277891 -378.947339857 -378.947339857 Force two-norm initial, final = 0.143193 3.04556e-11 Force max component initial, final = 0.117592 2.84349e-11 Final line search alpha, max atom move = 1 2.84349e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5229 | 4.5229 | 4.5229 | 0.0 | 86.15 Neigh | 0.1397 | 0.1397 | 0.1397 | 0.0 | 2.66 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 3.40 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.03 Other | | 0.4074 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 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 : 1313987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313987 -378.9529 -378.9529 -55.100797 -27.345615 -14.242212 -123.71457 -378.9529 0 1314000 -378.95293 -378.95293 -33.309539 -27.794308 2.8623877 -74.996696 -378.95293 0 1314100 -378.95296 -378.95296 -0.96426189 2.1909244 -2.3742316 -2.7094785 -378.95296 0 1314200 -378.95296 -378.95296 0.41124874 1.1279001 -0.56022984 0.666076 -378.95296 0 1314300 -378.95296 -378.95296 0.30001734 0.67611718 0.4935167 -0.26958187 -378.95296 0 1314400 -378.95296 -378.95296 0.0073839462 0.023664912 0.0043584165 -0.0058714904 -378.95296 0 1314500 -378.95296 -378.95296 0.0087938858 0.00528275 0.010187735 0.010911173 -378.95296 0 1314600 -378.95296 -378.95296 3.3124104e-05 1.8129987e-05 1.5443332e-05 6.5798994e-05 -378.95296 0 1314700 -378.95296 -378.95296 5.8055617e-08 7.1471611e-05 5.999487e-05 -0.00013129231 -378.95296 0 1314770 -378.95296 -378.95296 -1.2037663e-08 -1.1725311e-07 1.7103578e-09 7.9429763e-08 -378.95296 0 Loop time of 6.83015 on 1 procs for 783 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 = -378.952897481 -378.95295705 -378.95295705 Force two-norm initial, final = 0.117042 1.2586e-10 Force max component initial, final = 0.109257 1.03548e-10 Final line search alpha, max atom move = 1 1.03548e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7375 | 5.7375 | 5.7375 | 0.0 | 84.00 Neigh | 0.18872 | 0.18872 | 0.18872 | 0.0 | 2.76 Comm | 0.28337 | 0.28337 | 0.28337 | 0.0 | 4.15 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Modify | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.03 Other | | 0.6184 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 1314770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314770 -378.97977 -378.97977 -143.71327 72.951687 -125.80816 -378.28332 -378.97977 0 1314800 -378.98006 -378.98006 -23.681376 -21.42279 -20.403255 -29.218084 -378.98006 0 1314900 -378.98013 -378.98013 2.4199861 3.62845 5.3131447 -1.6816362 -378.98013 0 1315000 -378.98013 -378.98013 -0.85480202 -0.4570652 -1.9576045 -0.14973633 -378.98013 0 1315100 -378.98013 -378.98013 0.41053571 -0.34771225 0.60385488 0.9754645 -378.98013 0 1315200 -378.98013 -378.98013 0.053577031 0.30495427 -0.11647326 -0.02774991 -378.98013 0 1315254 -378.98013 -378.98013 0.00065560405 0.0013605681 0.0057748634 -0.0051686194 -378.98013 0 Loop time of 4.63324 on 1 procs for 484 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 = -378.979774157 -378.98012867 -378.98012867 Force two-norm initial, final = 0.367743 1.16591e-05 Force max component initial, final = 0.334062 5.09939e-06 Final line search alpha, max atom move = 1 5.09939e-06 Iterations, force evaluations = 484 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5188 | 3.5188 | 3.5188 | 0.0 | 75.95 Neigh | 0.48442 | 0.48442 | 0.48442 | 0.0 | 10.46 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 4.00 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.02 Other | | 0.4435 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 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 : 1315254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315254 -379.0267 -379.0267 -86.718645 343.8254 -120.7874 -483.19393 -379.0267 0 1315300 -379.02734 -379.02734 39.651091 0.40738364 39.930625 78.615266 -379.02734 0 1315400 -379.02739 -379.02739 -1.3674553 -1.6578006 -2.6869743 0.24240901 -379.02739 0 1315500 -379.02739 -379.02739 0.011404741 0.17188869 -0.39312708 0.25545261 -379.02739 0 1315600 -379.02739 -379.02739 0.0021371208 0.0017162334 0.0037059725 0.00098915667 -379.02739 0 1315700 -379.02739 -379.02739 5.0215561e-07 2.1545052e-05 -2.0517994e-05 4.7940826e-07 -379.02739 0 1315800 -379.02739 -379.02739 -2.3799686e-09 -2.0046741e-08 -8.732457e-10 1.3780081e-08 -379.02739 0 1315888 -379.02739 -379.02739 -2.2408046e-09 9.731435e-10 -2.6350307e-09 -5.0605266e-09 -379.02739 0 Loop time of 5.80643 on 1 procs for 634 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 = -379.026696674 -379.027393389 -379.027393389 Force two-norm initial, final = 0.548872 9.30754e-12 Force max component initial, final = 0.426658 4.46878e-12 Final line search alpha, max atom move = 1 4.46878e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0108 | 5.0108 | 5.0108 | 0.0 | 86.30 Neigh | 0.29114 | 0.29114 | 0.29114 | 0.0 | 5.01 Comm | 0.17548 | 0.17548 | 0.17548 | 0.0 | 3.02 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.02 Other | | 0.3273 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315888 -379.09078 -379.09078 -213.37019 336.72872 -184.38212 -792.45716 -379.09078 0 1315900 -379.09171 -379.09171 127.8723 -59.702172 207.26551 236.05356 -379.09171 0 1316000 -379.09234 -379.09234 46.013146 57.128807 18.091163 62.819467 -379.09234 0 1316100 -379.09237 -379.09237 1.1797242 -3.4267066 6.4200083 0.54587085 -379.09237 0 1316200 -379.09237 -379.09237 -0.45658358 -0.39956176 -0.16174228 -0.8084467 -379.09237 0 1316300 -379.09237 -379.09237 -0.13167203 -0.34836551 -0.47991308 0.4332625 -379.09237 0 1316400 -379.09237 -379.09237 -0.23091198 -0.21939892 -0.14922373 -0.32411328 -379.09237 0 1316500 -379.09237 -379.09237 -0.00080016615 0.0029462833 0.00030235108 -0.0056491329 -379.09237 0 1316600 -379.09237 -379.09237 4.9324291e-06 -9.0766413e-05 -8.1524367e-05 0.00018708807 -379.09237 0 1316700 -379.09237 -379.09237 -2.1255362e-07 -5.1237953e-07 -8.0975969e-07 6.8447835e-07 -379.09237 0 1316738 -379.09237 -379.09237 1.00999e-08 -4.7951151e-10 1.6636039e-08 1.4143172e-08 -379.09237 0 Loop time of 7.73104 on 1 procs for 850 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 = -379.090780041 -379.092369372 -379.092369372 Force two-norm initial, final = 0.797605 3.55489e-11 Force max component initial, final = 0.699678 1.46865e-11 Final line search alpha, max atom move = 1 1.46865e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2544 | 6.2544 | 6.2544 | 0.0 | 80.90 Neigh | 0.43404 | 0.43404 | 0.43404 | 0.0 | 5.61 Comm | 0.26522 | 0.26522 | 0.26522 | 0.0 | 3.43 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.02 Other | | 0.7751 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1316738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316738 -379.16995 -379.16995 -240.46959 413.37352 -235.6628 -899.11948 -379.16995 0 1316800 -379.17207 -379.17207 -27.445026 -33.130697 -25.88317 -23.321212 -379.17207 0 1316900 -379.17219 -379.17219 7.4073444 12.730224 8.0734857 1.418324 -379.17219 0 1317000 -379.17221 -379.17221 1.3637538 2.3408336 -0.62704217 2.3774701 -379.17221 0 1317100 -379.17221 -379.17221 -0.47104584 0.10858181 0.41056856 -1.9322879 -379.17221 0 1317200 -379.17221 -379.17221 0.0098088101 0.073407061 -0.013350712 -0.030629918 -379.17221 0 1317300 -379.17221 -379.17221 0.0048586798 -0.020544964 0.020135998 0.014985005 -379.17221 0 1317400 -379.17221 -379.17221 0.00028382744 0.0006554363 0.00021942567 -2.337965e-05 -379.17221 0 1317500 -379.17221 -379.17221 -4.1977209e-07 -3.8254381e-06 -3.5902971e-06 6.1564189e-06 -379.17221 0 1317600 -379.17221 -379.17221 -8.492653e-10 3.1171943e-09 1.002607e-09 -6.6675972e-09 -379.17221 0 1317602 -379.17221 -379.17221 -4.1362161e-08 -5.3659299e-08 9.3985407e-09 -7.9825725e-08 -379.17221 0 Loop time of 7.95875 on 1 procs for 864 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.16995145 -379.172206376 -379.172206376 Force two-norm initial, final = 0.923077 8.61058e-11 Force max component initial, final = 0.793693 7.04728e-11 Final line search alpha, max atom move = 1 7.04728e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3071 | 6.3071 | 6.3071 | 0.0 | 79.25 Neigh | 0.55948 | 0.55948 | 0.55948 | 0.0 | 7.03 Comm | 0.31887 | 0.31887 | 0.31887 | 0.0 | 4.01 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.02 Other | | 0.771 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1317602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317602 -379.25948 -379.25948 -164.06801 537.7539 -236.62981 -793.32813 -379.25948 0 1317700 -379.26163 -379.26163 9.8083798 9.7032867 9.2854274 10.436425 -379.26163 0 1317800 -379.26165 -379.26165 -0.66582804 -2.4966965 0.061810599 0.43740179 -379.26165 0 1317900 -379.26165 -379.26165 1.6098123 2.3330711 0.46815528 2.0282106 -379.26165 0 1318000 -379.26165 -379.26165 0.11720907 -0.16883461 -0.25281425 0.77327606 -379.26165 0 1318100 -379.26165 -379.26165 -0.0090114078 -0.0089541116 -0.010498688 -0.0075814242 -379.26165 0 1318172 -379.26165 -379.26165 -0.0001073072 -0.00011999139 -0.00015609686 -4.5833335e-05 -379.26165 0 Loop time of 5.26711 on 1 procs for 570 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 = -379.259483127 -379.261652361 -379.261652361 Force two-norm initial, final = 0.899877 1.82855e-07 Force max component initial, final = 0.700149 1.37762e-07 Final line search alpha, max atom move = 1 1.37762e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1692 | 4.1692 | 4.1692 | 0.0 | 79.15 Neigh | 0.38416 | 0.38416 | 0.38416 | 0.0 | 7.29 Comm | 0.27075 | 0.27075 | 0.27075 | 0.0 | 5.14 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.02 Other | | 0.4415 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318172 -379.35076 -379.35076 -119.16395 640.82388 -252.02105 -746.29468 -379.35076 0 1318200 -379.3526 -379.3526 87.446585 -12.96556 164.32335 110.98196 -379.3526 0 1318300 -379.35288 -379.35288 -3.0740597 -8.9782151 -4.5722206 4.3282565 -379.35288 0 1318400 -379.35288 -379.35288 -1.1614863 -0.98698237 -1.412217 -1.0852596 -379.35288 0 1318500 -379.35288 -379.35288 0.23427163 0.28512211 0.2376823 0.18001048 -379.35288 0 1318600 -379.35288 -379.35288 -0.068022631 -0.07759596 -0.074493373 -0.051978559 -379.35288 0 1318700 -379.35288 -379.35288 -0.0082436061 -0.0078184702 -0.010152549 -0.0067597985 -379.35288 0 1318800 -379.35288 -379.35288 -1.7951272e-05 4.3867121e-05 -9.9985115e-05 2.2641782e-06 -379.35288 0 1318900 -379.35288 -379.35288 -2.0767335e-06 -3.2653701e-06 -8.0941996e-07 -2.1554103e-06 -379.35288 0 1319000 -379.35288 -379.35288 -9.576384e-09 -7.6854836e-09 -5.5842203e-09 -1.5459448e-08 -379.35288 0 1319063 -379.35288 -379.35288 2.6930549e-09 4.8718782e-09 6.0447849e-10 2.6028081e-09 -379.35288 0 Loop time of 8.08718 on 1 procs for 891 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 = -379.350760609 -379.352882577 -379.352882577 Force two-norm initial, final = 0.923789 5.42971e-12 Force max component initial, final = 0.658544 4.29713e-12 Final line search alpha, max atom move = 1 4.29713e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.706 | 6.706 | 6.706 | 0.0 | 82.92 Neigh | 0.37311 | 0.37311 | 0.37311 | 0.0 | 4.61 Comm | 0.33655 | 0.33655 | 0.33655 | 0.0 | 4.16 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.018413 | 0.018413 | 0.018413 | 0.0 | 0.23 Other | | 0.6527 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 1319063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319063 -379.43561 -379.43561 -201.27881 461.084 -312.1793 -752.74113 -379.43561 0 1319100 -379.43744 -379.43744 -76.520812 -75.373372 -114.26226 -39.926807 -379.43744 0 1319200 -379.43764 -379.43764 -3.4332508 -4.6850915 -5.1421663 -0.47249443 -379.43764 0 1319300 -379.43764 -379.43764 0.74295808 0.22704137 0.56534982 1.4364831 -379.43764 0 1319400 -379.43764 -379.43764 -0.27321863 -0.65035178 0.11998512 -0.28928923 -379.43764 0 1319500 -379.43764 -379.43764 -0.056371613 -0.098293681 -0.12347367 0.052652509 -379.43764 0 1319600 -379.43764 -379.43764 0.039474782 0.047748659 0.061531007 0.0091446814 -379.43764 0 1319700 -379.43764 -379.43764 0.067256091 0.053175594 0.12162935 0.026963331 -379.43764 0 1319709 -379.43764 -379.43764 0.0067192944 0.0082034768 0.0070674067 0.0048869998 -379.43764 0 Loop time of 6.19003 on 1 procs for 646 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 = -379.435612352 -379.437643171 -379.437643171 Force two-norm initial, final = 0.853955 1.52741e-05 Force max component initial, final = 0.664159 7.23489e-06 Final line search alpha, max atom move = 1 7.23489e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6884 | 4.6884 | 4.6884 | 0.0 | 75.74 Neigh | 0.58796 | 0.58796 | 0.58796 | 0.0 | 9.50 Comm | 0.23342 | 0.23342 | 0.23342 | 0.0 | 3.77 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.02 Other | | 0.6785 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 128 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 : 1319709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319709 -379.50446 -379.50446 -98.637856 544.01815 -252.66613 -587.26558 -379.50446 0 1319800 -379.50574 -379.50574 -22.454201 -12.429465 -37.482833 -17.450305 -379.50574 0 1319900 -379.50577 -379.50577 7.0235112 14.224749 5.5562014 1.2895828 -379.50577 0 1320000 -379.50578 -379.50578 -0.57992656 -0.3021485 -0.5380771 -0.89955408 -379.50578 0 1320100 -379.50578 -379.50578 -0.090402788 -0.045249596 -0.28329892 0.057340149 -379.50578 0 1320200 -379.50578 -379.50578 0.00061848681 0.0002407681 0.0014135054 0.00020118699 -379.50578 0 1320300 -379.50578 -379.50578 7.3635442e-06 3.6628546e-05 -7.9934893e-05 6.5396979e-05 -379.50578 0 1320400 -379.50578 -379.50578 7.9048584e-07 -2.9329845e-06 1.5511249e-05 -1.0206807e-05 -379.50578 0 1320500 -379.50578 -379.50578 -1.8502749e-07 4.975503e-08 -1.1448944e-07 -4.9034807e-07 -379.50578 0 1320600 -379.50578 -379.50578 -4.9192847e-08 -4.833351e-08 -7.7472976e-08 -2.1772056e-08 -379.50578 0 1320602 -379.50578 -379.50578 6.1702301e-09 1.2025818e-08 1.1493619e-08 -5.0087477e-09 -379.50578 0 Loop time of 8.25449 on 1 procs for 893 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 = -379.504456231 -379.505775396 -379.505775396 Force two-norm initial, final = 0.76008 2.00976e-11 Force max component initial, final = 0.518071 1.06047e-11 Final line search alpha, max atom move = 1 1.06047e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9163 | 6.9163 | 6.9163 | 0.0 | 83.79 Neigh | 0.50164 | 0.50164 | 0.50164 | 0.0 | 6.08 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 2.53 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.48 Other | | 0.5879 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320602 -379.54777 -379.54777 -99.233176 399.8726 -274.20195 -423.37018 -379.54777 0 1320700 -379.54839 -379.54839 2.8627353 -1.5481581 -1.873883 12.010247 -379.54839 0 1320800 -379.5484 -379.5484 2.9674765 -0.8239433 4.4981956 5.2281772 -379.5484 0 1320900 -379.5484 -379.5484 0.055454396 0.017958739 0.011086005 0.13731844 -379.5484 0 1321000 -379.5484 -379.5484 -0.0080869573 -0.0091045437 -0.0087140987 -0.0064422295 -379.5484 0 1321100 -379.5484 -379.5484 -1.1846128e-05 -9.0745211e-06 -1.3272699e-05 -1.3191162e-05 -379.5484 0 1321200 -379.5484 -379.5484 -7.5171492e-08 -3.5916453e-07 1.9386152e-07 -6.021146e-08 -379.5484 0 1321297 -379.5484 -379.5484 -4.9387069e-09 -1.2659205e-09 -5.576329e-09 -7.9738711e-09 -379.5484 0 Loop time of 6.64236 on 1 procs for 695 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 = -379.547765349 -379.548404254 -379.548404254 Force two-norm initial, final = 0.578953 1.48916e-11 Force max component initial, final = 0.373455 7.03429e-12 Final line search alpha, max atom move = 1 7.03429e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4296 | 5.4296 | 5.4296 | 0.0 | 81.74 Neigh | 0.61834 | 0.61834 | 0.61834 | 0.0 | 9.31 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 3.24 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0024726 | 0.0024726 | 0.0024726 | 0.0 | 0.04 Other | | 0.3763 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 144 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321297 -379.55851 -379.55851 -17.141836 347.87302 -265.47608 -133.82245 -379.55851 0 1321300 -379.55856 -379.55856 29.476264 32.775885 106.42197 -50.769062 -379.55856 0 1321400 -379.55865 -379.55865 3.097693 2.7890062 3.0701167 3.4339562 -379.55865 0 1321500 -379.55865 -379.55865 1.4011835 2.5844904 1.5483375 0.0707225 -379.55865 0 1321600 -379.55865 -379.55865 0.016238926 -0.18842157 0.088689409 0.14844894 -379.55865 0 1321700 -379.55865 -379.55865 -0.089054083 -0.070395309 -0.14181564 -0.054951303 -379.55865 0 1321800 -379.55865 -379.55865 -0.013719142 0.010317747 -0.0099872147 -0.041487956 -379.55865 0 1321900 -379.55865 -379.55865 0.0013932412 0.012207681 0.019073685 -0.027101642 -379.55865 0 1322000 -379.55865 -379.55865 -0.00059521854 -0.00090058286 -0.0035481028 0.0026630301 -379.55865 0 1322012 -379.55865 -379.55865 -0.00053420735 -0.0013657449 -0.00081593074 0.00057905357 -379.55865 0 Loop time of 6.5201 on 1 procs for 715 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 = -379.558505402 -379.558650468 -379.558650468 Force two-norm initial, final = 0.405692 2.97825e-06 Force max component initial, final = 0.306834 1.20437e-06 Final line search alpha, max atom move = 1 1.20437e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5489 | 5.5489 | 5.5489 | 0.0 | 85.10 Neigh | 0.33125 | 0.33125 | 0.33125 | 0.0 | 5.08 Comm | 0.24225 | 0.24225 | 0.24225 | 0.0 | 3.72 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.01 Modify | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.28 Other | | 0.3794 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322012 -379.53302 -379.53302 70.10628 170.51122 -238.9545 278.76211 -379.53302 0 1322100 -379.5333 -379.5333 3.6653367 4.1793753 4.4680347 2.3486 -379.5333 0 1322200 -379.53331 -379.53331 2.7841666 -1.7788339 4.8717041 5.2596294 -379.53331 0 1322300 -379.53331 -379.53331 0.93330628 3.5186776 1.5317139 -2.2504727 -379.53331 0 1322400 -379.53331 -379.53331 -0.10019697 0.10010033 -0.37458923 -0.026102003 -379.53331 0 1322489 -379.53331 -379.53331 0.011195598 -0.0067784725 -0.0047610636 0.045126329 -379.53331 0 Loop time of 4.42229 on 1 procs for 477 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 = -379.533020336 -379.533307941 -379.533307941 Force two-norm initial, final = 0.364849 4.52539e-05 Force max component initial, final = 0.245873 3.98004e-05 Final line search alpha, max atom move = 1 3.98004e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5712 | 3.5712 | 3.5712 | 0.0 | 80.75 Neigh | 0.362 | 0.362 | 0.362 | 0.0 | 8.19 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 3.35 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.03 Other | | 0.3394 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 75 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 : 1322489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322489 -379.47067 -379.47067 136.76551 -7.3899777 -192.88543 610.57195 -379.47067 0 1322500 -379.4716 -379.4716 -37.805549 -18.109455 -65.156442 -30.15075 -379.4716 0 1322600 -379.47184 -379.47184 27.602154 33.892097 23.015272 25.899094 -379.47184 0 1322700 -379.47185 -379.47185 1.0908809 0.53441461 -0.80268345 3.5409115 -379.47185 0 1322800 -379.47185 -379.47185 0.54417617 0.37498046 0.91353696 0.3440111 -379.47185 0 1322900 -379.47185 -379.47185 0.11387651 -0.025356372 0.25298017 0.11400573 -379.47185 0 1323000 -379.47185 -379.47185 0.066270011 0.078361251 -0.088084846 0.20853363 -379.47185 0 1323100 -379.47185 -379.47185 0.034444009 -0.039130703 0.04911994 0.093342791 -379.47185 0 1323131 -379.47185 -379.47185 -0.0028837655 -0.0084905378 0.0012603181 -0.0014210768 -379.47185 0 Loop time of 5.92028 on 1 procs for 642 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 = -379.470673032 -379.47185388 -379.47185388 Force two-norm initial, final = 0.589047 1.56549e-05 Force max component initial, final = 0.538564 7.49026e-06 Final line search alpha, max atom move = 1 7.49026e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8963 | 4.8963 | 4.8963 | 0.0 | 82.70 Neigh | 0.42146 | 0.42146 | 0.42146 | 0.0 | 7.12 Comm | 0.20456 | 0.20456 | 0.20456 | 0.0 | 3.46 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.02 Other | | 0.3963 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1323131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323131 -379.37499 -379.37499 176.60008 -195.98707 -140.79272 866.58002 -379.37499 0 1323200 -379.37744 -379.37744 56.376636 64.364857 -3.2145849 107.97964 -379.37744 0 1323300 -379.3775 -379.3775 0.31384029 0.27985289 0.91548307 -0.25381509 -379.3775 0 1323400 -379.3775 -379.3775 0.47004361 0.53690139 -0.016328154 0.8895576 -379.3775 0 1323500 -379.3775 -379.3775 -2.7395792 -1.8776721 -3.4662951 -2.8747702 -379.3775 0 1323600 -379.3775 -379.3775 -0.012891463 0.0018197944 0.0023846669 -0.042878851 -379.3775 0 1323700 -379.3775 -379.3775 0.014249701 0.010652866 0.010983308 0.02111293 -379.3775 0 1323753 -379.3775 -379.3775 -0.00035590929 0.0038522146 -0.0044546362 -0.00046530637 -379.3775 0 Loop time of 5.86792 on 1 procs for 622 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 = -379.374989395 -379.377501402 -379.377501402 Force two-norm initial, final = 0.83255 5.84166e-06 Force max component initial, final = 0.764462 3.93035e-06 Final line search alpha, max atom move = 1 3.93035e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8267 | 4.8267 | 4.8267 | 0.0 | 82.26 Neigh | 0.48448 | 0.48448 | 0.48448 | 0.0 | 8.26 Comm | 0.18904 | 0.18904 | 0.18904 | 0.0 | 3.22 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.03 Other | | 0.3659 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1323753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323753 -379.25311 -379.25311 253.62079 -327.45051 -90.785145 1179.098 -379.25311 0 1323800 -379.25731 -379.25731 116.74526 141.20083 64.079584 144.95537 -379.25731 0 1323900 -379.25766 -379.25766 6.4182323 7.2722659 37.510926 -25.528495 -379.25766 0 1324000 -379.25771 -379.25771 5.1424486 -12.064189 9.0845898 18.406944 -379.25771 0 1324100 -379.25773 -379.25773 2.0881615 2.2945417 1.9819968 1.9879461 -379.25773 0 1324200 -379.25773 -379.25773 0.28522732 0.99195178 -0.51672526 0.38045543 -379.25773 0 1324300 -379.25773 -379.25773 0.09332103 0.77576099 -0.85490652 0.35910862 -379.25773 0 1324400 -379.25773 -379.25773 1.7669906 2.4099166 2.2808834 0.6101718 -379.25773 0 1324500 -379.25773 -379.25773 -0.24473592 -0.23328688 -0.22227975 -0.27864113 -379.25773 0 1324600 -379.25773 -379.25773 -6.5295755e-05 -8.4592647e-05 -0.00016602592 5.4731298e-05 -379.25773 0 1324700 -379.25773 -379.25773 -2.6666736e-07 2.434757e-06 3.4974964e-06 -6.7322555e-06 -379.25773 0 1324763 -379.25773 -379.25773 3.0470134e-07 -2.7055419e-08 1.1372987e-07 8.2742956e-07 -379.25773 0 Loop time of 9.58186 on 1 procs for 1010 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 = -379.253106611 -379.257733756 -379.257733756 Force two-norm initial, final = 1.1291 7.93803e-10 Force max component initial, final = 1.0403 7.299e-10 Final line search alpha, max atom move = 1 7.299e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.507 | 7.507 | 7.507 | 0.0 | 78.35 Neigh | 0.89839 | 0.89839 | 0.89839 | 0.0 | 9.38 Comm | 0.42655 | 0.42655 | 0.42655 | 0.0 | 4.45 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.018676 | 0.018676 | 0.018676 | 0.0 | 0.19 Other | | 0.7308 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324763 -379.11846 -379.11846 305.89183 -352.86178 -50.937217 1321.4745 -379.11846 0 1324800 -379.12352 -379.12352 -30.395032 5.6812621 -23.478882 -73.387476 -379.12352 0 1324900 -379.12405 -379.12405 -1.9177975 0.22859596 -1.0124479 -4.9695407 -379.12405 0 1325000 -379.12407 -379.12407 -1.0258528 -1.0793084 -1.1868929 -0.81135705 -379.12407 0 1325100 -379.12408 -379.12408 -0.0093929863 0.017098643 0.044016857 -0.089294459 -379.12408 0 1325200 -379.12408 -379.12408 -0.10482979 -0.13089096 0.032638659 -0.21623706 -379.12408 0 1325278 -379.12408 -379.12408 -0.00031499832 0.00018959688 0.0070875786 -0.0082221704 -379.12408 0 Loop time of 5.19073 on 1 procs for 515 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 = -379.118460625 -379.124075273 -379.124075273 Force two-norm initial, final = 1.26226 1.11541e-05 Force max component initial, final = 1.16625 7.25515e-06 Final line search alpha, max atom move = 1 7.25515e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8977 | 3.8977 | 3.8977 | 0.0 | 75.09 Neigh | 0.74916 | 0.74916 | 0.74916 | 0.0 | 14.43 Comm | 0.15963 | 0.15963 | 0.15963 | 0.0 | 3.08 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.017567 | 0.017567 | 0.017567 | 0.0 | 0.34 Other | | 0.3664 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325278 -378.98083 -378.98083 314.03054 -416.09041 -20.521682 1378.7037 -378.98083 0 1325300 -378.98571 -378.98571 11.094207 150.20644 96.258016 -213.18183 -378.98571 0 1325400 -378.98648 -378.98648 18.96865 34.180293 36.147204 -13.421547 -378.98648 0 1325500 -378.98651 -378.98651 0.67386037 1.069013 -0.15552242 1.1080905 -378.98651 0 1325600 -378.98651 -378.98651 0.016498427 -0.026783725 0.024489498 0.051789509 -378.98651 0 1325700 -378.98651 -378.98651 0.0067354744 0.023536286 0.0034534978 -0.0067833606 -378.98651 0 1325800 -378.98651 -378.98651 0.00021605899 0.00030325277 0.00031284548 3.20787e-05 -378.98651 0 1325900 -378.98651 -378.98651 2.8466706e-06 4.1710018e-06 2.974957e-06 1.394053e-06 -378.98651 0 1325945 -378.98651 -378.98651 -7.3042164e-07 -7.3935711e-07 -8.4451991e-07 -6.0738791e-07 -378.98651 0 Loop time of 6.4588 on 1 procs for 667 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 = -378.980834182 -378.98650926 -378.98650926 Force two-norm initial, final = 1.32755 1.66474e-09 Force max component initial, final = 1.21717 7.45731e-10 Final line search alpha, max atom move = 1 7.45731e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8276 | 4.8276 | 4.8276 | 0.0 | 74.74 Neigh | 0.74606 | 0.74606 | 0.74606 | 0.0 | 11.55 Comm | 0.30016 | 0.30016 | 0.30016 | 0.0 | 4.65 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.28 Other | | 0.5668 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325945 -378.8454 -378.8454 265.54442 -524.03239 3.2367619 1317.4289 -378.8454 0 1326000 -378.8504 -378.8504 -8.9440569 -19.776024 13.001824 -20.057971 -378.8504 0 1326100 -378.85064 -378.85064 0.97561024 -5.0672549 0.80077253 7.1933131 -378.85064 0 1326200 -378.85065 -378.85065 1.2667385 -0.30184759 1.2201635 2.8818997 -378.85065 0 1326300 -378.85066 -378.85066 -1.5225732 -0.27853314 -2.4744846 -1.8147019 -378.85066 0 1326400 -378.85066 -378.85066 -0.072970817 -0.12335394 -0.043001385 -0.052557124 -378.85066 0 1326500 -378.85066 -378.85066 -0.0092491101 -0.0036347697 -0.02596989 0.0018573289 -378.85066 0 1326574 -378.85066 -378.85066 -2.4098982e-05 0.00020634991 -0.00020482506 -7.3821801e-05 -378.85066 0 Loop time of 5.95648 on 1 procs for 629 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 = -378.845398801 -378.850655829 -378.850655829 Force two-norm initial, final = 1.30629 2.88073e-07 Force max component initial, final = 1.16339 1.82312e-07 Final line search alpha, max atom move = 1 1.82312e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8293 | 4.8293 | 4.8293 | 0.0 | 81.08 Neigh | 0.49481 | 0.49481 | 0.49481 | 0.0 | 8.31 Comm | 0.17597 | 0.17597 | 0.17597 | 0.0 | 2.95 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.02 Other | | 0.4547 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 120 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 : 1326574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326574 -378.71901 -378.71901 273.92485 -457.105 23.258276 1255.6213 -378.71901 0 1326600 -378.72309 -378.72309 -46.912529 -25.186497 -66.709123 -48.841966 -378.72309 0 1326700 -378.72364 -378.72364 -8.6405618 2.7825128 -4.3799947 -24.324203 -378.72364 0 1326800 -378.72365 -378.72365 -2.7281681 -1.3830987 -0.93628875 -5.8651168 -378.72365 0 1326900 -378.72366 -378.72366 -0.27135941 -0.37879462 -0.089805758 -0.34547784 -378.72366 0 1327000 -378.72366 -378.72366 -0.0096953001 -0.012120774 -0.016035653 -0.00092947372 -378.72366 0 1327049 -378.72366 -378.72366 0.0008696363 0.00089981201 -8.8462978e-06 0.0017179432 -378.72366 0 Loop time of 4.80598 on 1 procs for 475 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.719010341 -378.723655733 -378.723655733 Force two-norm initial, final = 1.23154 2.07397e-06 Force max component initial, final = 1.1091 1.51728e-06 Final line search alpha, max atom move = 1 1.51728e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.486 | 3.486 | 3.486 | 0.0 | 72.54 Neigh | 0.69608 | 0.69608 | 0.69608 | 0.0 | 14.48 Comm | 0.20388 | 0.20388 | 0.20388 | 0.0 | 4.24 Output | 0.016488 | 0.016488 | 0.016488 | 0.0 | 0.34 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.02 Other | | 0.4024 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327049 -378.60646 -378.60646 225.57677 -471.94171 27.053669 1121.6183 -378.60646 0 1327100 -378.60997 -378.60997 -86.725249 -35.051837 -191.99737 -33.126535 -378.60997 0 1327200 -378.61014 -378.61014 -12.035659 -16.021748 -29.743199 9.6579692 -378.61014 0 1327300 -378.61017 -378.61017 -0.096785603 0.81680738 0.13311287 -1.2402771 -378.61017 0 1327400 -378.61017 -378.61017 0.54104958 0.35854595 0.80551355 0.45908924 -378.61017 0 1327500 -378.61017 -378.61017 0.1068649 -0.031485734 0.11935572 0.23272471 -378.61017 0 1327600 -378.61017 -378.61017 0.00032111651 0.0054989026 -0.005403936 0.00086838291 -378.61017 0 1327602 -378.61017 -378.61017 -0.0051048871 -0.0094528148 -0.0079493518 0.0020875054 -378.61017 0 Loop time of 5.14125 on 1 procs for 553 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 = -378.606460347 -378.610168975 -378.610168975 Force two-norm initial, final = 1.11916 1.11098e-05 Force max component initial, final = 0.990982 8.3555e-06 Final line search alpha, max atom move = 1 8.3555e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.193 | 4.193 | 4.193 | 0.0 | 81.56 Neigh | 0.41259 | 0.41259 | 0.41259 | 0.0 | 8.03 Comm | 0.20095 | 0.20095 | 0.20095 | 0.0 | 3.91 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.02 Other | | 0.3332 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1327602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327602 -378.51234 -378.51234 237.32034 -293.24629 41.14154 964.06577 -378.51234 0 1327700 -378.51529 -378.51529 -40.051522 -75.568885 -40.625339 -3.9603416 -378.51529 0 1327800 -378.51538 -378.51538 -8.1484057 14.19972 -30.358646 -8.2862903 -378.51538 0 1327900 -378.51539 -378.51539 -1.9572814 -0.886898 -4.1042999 -0.88064645 -378.51539 0 1328000 -378.51539 -378.51539 -0.069637954 0.300947 -0.16324729 -0.34661358 -378.51539 0 1328041 -378.51539 -378.51539 -0.0075913775 -0.00782898 0.0076094724 -0.022554625 -378.51539 0 Loop time of 4.28735 on 1 procs for 439 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 = -378.512344635 -378.515386945 -378.515386945 Force two-norm initial, final = 0.929539 3.32871e-05 Force max component initial, final = 0.851979 1.99309e-05 Final line search alpha, max atom move = 1 1.99309e-05 Iterations, force evaluations = 439 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2123 | 3.2123 | 3.2123 | 0.0 | 74.92 Neigh | 0.55162 | 0.55162 | 0.55162 | 0.0 | 12.87 Comm | 0.21584 | 0.21584 | 0.21584 | 0.0 | 5.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.02 Other | | 0.3065 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328041 -378.4396 -378.4396 101.50674 -329.07948 28.20899 605.39072 -378.4396 0 1328100 -378.44096 -378.44096 -13.845984 -22.621109 -13.900518 -5.0163258 -378.44096 0 1328200 -378.44099 -378.44099 7.7214452 9.6495724 6.4118548 7.1029083 -378.44099 0 1328300 -378.44099 -378.44099 -1.7612617 -3.2463905 -1.3383636 -0.69903077 -378.44099 0 1328400 -378.44099 -378.44099 -0.034314088 -0.24234305 -0.024043085 0.16344387 -378.44099 0 1328500 -378.44099 -378.44099 -0.27672349 -0.5289596 -0.74930175 0.44809088 -378.44099 0 1328600 -378.44099 -378.44099 -0.084534879 -0.12937352 -0.13491362 0.010682508 -378.44099 0 1328700 -378.44099 -378.44099 -0.0047120008 -0.0050842424 -0.0052433022 -0.0038084577 -378.44099 0 1328800 -378.44099 -378.44099 -2.0086839e-05 -0.001675484 0.0016220334 -6.8099698e-06 -378.44099 0 1328801 -378.44099 -378.44099 0.0005740442 0.00053255864 0.00053516297 0.00065441098 -378.44099 0 Loop time of 6.61235 on 1 procs for 760 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 = -378.43960491 -378.440991286 -378.440991286 Force two-norm initial, final = 0.640105 1.05823e-06 Force max component initial, final = 0.535174 5.78471e-07 Final line search alpha, max atom move = 1 5.78471e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5883 | 5.5883 | 5.5883 | 0.0 | 84.51 Neigh | 0.17732 | 0.17732 | 0.17732 | 0.0 | 2.68 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 2.72 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.02 Other | | 0.6647 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328801 -378.38795 -378.38795 129.38627 -167.25667 91.527002 463.88849 -378.38795 0 1328900 -378.38869 -378.38869 -0.45011908 2.4719509 -4.2843844 0.46207627 -378.38869 0 1329000 -378.38869 -378.38869 -1.3736443 -1.7011634 3.9206097 -6.3403791 -378.38869 0 1329100 -378.38869 -378.38869 1.2152007 1.6863956 0.22867708 1.7305293 -378.38869 0 1329200 -378.3887 -378.3887 0.0027623529 0.00043608932 -0.026037119 0.033888088 -378.3887 0 1329300 -378.3887 -378.3887 5.1708114e-05 0.00015090639 0.00011010659 -0.00010588864 -378.3887 0 1329400 -378.3887 -378.3887 -3.3490037e-08 -1.8114944e-07 1.9828098e-07 -1.1760165e-07 -378.3887 0 1329459 -378.3887 -378.3887 -2.9774632e-08 -9.8648159e-08 1.908347e-08 -9.7592073e-09 -378.3887 0 Loop time of 5.89162 on 1 procs for 658 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 = -378.387952632 -378.388695012 -378.388695012 Force two-norm initial, final = 0.466241 1.19693e-10 Force max component initial, final = 0.410129 8.72326e-11 Final line search alpha, max atom move = 1 8.72326e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9047 | 4.9047 | 4.9047 | 0.0 | 83.25 Neigh | 0.32727 | 0.32727 | 0.32727 | 0.0 | 5.55 Comm | 0.17641 | 0.17641 | 0.17641 | 0.0 | 2.99 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.02 Other | | 0.4816 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 1329459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329459 -378.35973 -378.35973 59.025885 -108.13197 123.45492 161.7547 -378.35973 0 1329500 -378.35994 -378.35994 -3.8723143 -1.0513045 -15.421083 4.855445 -378.35994 0 1329600 -378.35996 -378.35996 1.0660172 4.6185775 0.29886726 -1.7193932 -378.35996 0 1329700 -378.35996 -378.35996 -0.70997477 0.00913521 -2.5910489 0.45198943 -378.35996 0 1329800 -378.35996 -378.35996 -0.4925143 -0.4776697 -0.77779849 -0.22207472 -378.35996 0 1329900 -378.35996 -378.35996 0.016751556 -0.12139145 0.13405065 0.03759547 -378.35996 0 1330000 -378.35996 -378.35996 0.020058801 -0.014014084 -0.011163025 0.085353513 -378.35996 0 1330100 -378.35996 -378.35996 0.0022356916 -0.030511354 0.061694426 -0.024475998 -378.35996 0 1330200 -378.35996 -378.35996 -0.017464407 -0.0089183126 -0.029750915 -0.013723993 -378.35996 0 1330300 -378.35996 -378.35996 -1.6982632e-05 -1.4724799e-05 -1.4087865e-05 -2.2135231e-05 -378.35996 0 1330400 -378.35996 -378.35996 -2.7933519e-06 -3.4465843e-06 -1.5468123e-06 -3.3866592e-06 -378.35996 0 1330500 -378.35996 -378.35996 -4.5847276e-08 -5.1672368e-08 -3.8793706e-08 -4.7075754e-08 -378.35996 0 1330538 -378.35996 -378.35996 -3.6999475e-08 1.9620214e-08 -1.2039364e-09 -1.294147e-07 -378.35996 0 Loop time of 9.26198 on 1 procs for 1079 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 = -378.359725665 -378.359963759 -378.359963759 Force two-norm initial, final = 0.216464 1.17982e-10 Force max component initial, final = 0.143027 1.14433e-10 Final line search alpha, max atom move = 1 1.14433e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2114 | 8.2114 | 8.2114 | 0.0 | 88.66 Neigh | 0.17534 | 0.17534 | 0.17534 | 0.0 | 1.89 Comm | 0.27533 | 0.27533 | 0.27533 | 0.0 | 2.97 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0022917 | 0.0022917 | 0.0022917 | 0.0 | 0.02 Other | | 0.5972 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1330538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330538 -378.35508 -378.35508 -11.463455 30.309455 38.549785 -103.2496 -378.35508 0 1330600 -378.35512 -378.35512 -14.773273 -29.919264 -9.7085521 -4.6920039 -378.35512 0 1330700 -378.35512 -378.35512 -0.48976681 3.3154442 3.5746335 -8.3593781 -378.35512 0 1330800 -378.35513 -378.35513 -0.86853479 -0.30324099 -0.22187424 -2.0804891 -378.35513 0 1330900 -378.35513 -378.35513 -0.17656377 3.6583516 -1.7111844 -2.4768584 -378.35513 0 1331000 -378.35513 -378.35513 -0.26414389 -0.097189479 -0.090471333 -0.60477085 -378.35513 0 1331100 -378.35513 -378.35513 -0.21602894 -0.17639397 -0.17535499 -0.29633785 -378.35513 0 1331200 -378.35513 -378.35513 0.02564553 -0.071260603 -0.10647496 0.25467216 -378.35513 0 1331300 -378.35513 -378.35513 -0.011512133 0.030052012 -0.08292625 0.01833784 -378.35513 0 1331400 -378.35513 -378.35513 -0.0083000938 -0.027019702 -0.00091062671 0.0030300476 -378.35513 0 1331423 -378.35513 -378.35513 0.0013346221 0.0021350079 0.0004913948 0.0013774636 -378.35513 0 Loop time of 7.72104 on 1 procs for 885 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 = -378.3550794 -378.355125541 -378.355125541 Force two-norm initial, final = 0.102501 2.7014e-06 Force max component initial, final = 0.091304 1.88795e-06 Final line search alpha, max atom move = 1 1.88795e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6404 | 6.6404 | 6.6404 | 0.0 | 86.00 Neigh | 0.23304 | 0.23304 | 0.23304 | 0.0 | 3.02 Comm | 0.22008 | 0.22008 | 0.22008 | 0.0 | 2.85 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.03 Other | | 0.6252 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 1331423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331423 -378.37452 -378.37452 -130.45893 12.672398 -119.73436 -284.31483 -378.37452 0 1331500 -378.37474 -378.37474 -22.769394 -15.644302 -10.465084 -42.198796 -378.37474 0 1331600 -378.37475 -378.37475 0.25319714 0.29626519 1.5595663 -1.0962401 -378.37475 0 1331700 -378.37475 -378.37475 -0.16774012 -0.078692306 0.10950418 -0.53403223 -378.37475 0 1331800 -378.37475 -378.37475 -0.15874489 -0.22410236 0.10480665 -0.35693896 -378.37475 0 1331900 -378.37475 -378.37475 -0.030074529 -0.17515136 -0.0036550456 0.088582821 -378.37475 0 1332000 -378.37475 -378.37475 -0.033128561 -0.025158491 0.019864299 -0.09409149 -378.37475 0 1332007 -378.37475 -378.37475 -0.001136509 -0.030376664 -0.0065046963 0.033471834 -378.37475 0 Loop time of 5.15117 on 1 procs for 584 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 = -378.374522279 -378.374750731 -378.374750731 Force two-norm initial, final = 0.28185 4.12942e-05 Force max component initial, final = 0.251418 2.95979e-05 Final line search alpha, max atom move = 1 2.95979e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9131 | 3.9131 | 3.9131 | 0.0 | 75.97 Neigh | 0.22153 | 0.22153 | 0.22153 | 0.0 | 4.30 Comm | 0.23159 | 0.23159 | 0.23159 | 0.0 | 4.50 Output | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.25 Modify | 0.034491 | 0.034491 | 0.034491 | 0.0 | 0.67 Other | | 0.7373 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 1332007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332007 -378.41937 -378.41937 -86.985497 192.00498 -51.615184 -401.34629 -378.41937 0 1332100 -378.41993 -378.41993 -1.7489838 -1.7973235 0.32796769 -3.7775955 -378.41993 0 1332200 -378.41994 -378.41994 -0.024401726 1.8553149 1.8506971 -3.7792172 -378.41994 0 1332300 -378.41994 -378.41994 0.54260323 0.423471 0.13731093 1.0670278 -378.41994 0 1332400 -378.41994 -378.41994 -0.12867323 0.0051377154 -1.1163206 0.72516319 -378.41994 0 1332500 -378.41994 -378.41994 -0.056170844 -0.0048931649 0.011394443 -0.17501381 -378.41994 0 1332600 -378.41994 -378.41994 0.00022222079 -0.0026207178 -0.0030973461 0.0063847263 -378.41994 0 1332700 -378.41994 -378.41994 0.0042061933 0.0028101982 0.0093998612 0.00040852043 -378.41994 0 1332800 -378.41994 -378.41994 3.5926901e-09 -1.0240121e-06 -4.5642407e-07 1.4912142e-06 -378.41994 0 1332900 -378.41994 -378.41994 -2.0897809e-08 -1.6501143e-09 6.5401424e-10 -6.1697326e-08 -378.41994 0 1333000 -378.41994 -378.41994 -2.0563738e-09 -1.7005387e-08 -4.1056776e-09 1.4941943e-08 -378.41994 0 1333100 -378.41994 -378.41994 1.2641501e-10 5.4754042e-09 -1.2714495e-08 7.6183356e-09 -378.41994 0 1333107 -378.41994 -378.41994 1.0543565e-08 1.6712885e-08 3.4664026e-09 1.1451406e-08 -378.41994 0 Loop time of 9.73199 on 1 procs for 1100 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 = -378.419374059 -378.419944268 -378.419944268 Force two-norm initial, final = 0.414793 1.95712e-11 Force max component initial, final = 0.354869 1.4775e-11 Final line search alpha, max atom move = 1 1.4775e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1405 | 8.1405 | 8.1405 | 0.0 | 83.65 Neigh | 0.43468 | 0.43468 | 0.43468 | 0.0 | 4.47 Comm | 0.40389 | 0.40389 | 0.40389 | 0.0 | 4.15 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.018641 | 0.018641 | 0.018641 | 0.0 | 0.19 Other | | 0.7338 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 104 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 : 1333107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333107 -378.48747 -378.48747 -179.82837 215.08478 -28.209989 -726.35991 -378.48747 0 1333200 -378.48889 -378.48889 -2.1545021 -15.198563 -1.7614185 10.496475 -378.48889 0 1333300 -378.48891 -378.48891 -0.22386649 1.7436967 -2.9007912 0.48549508 -378.48891 0 1333400 -378.48891 -378.48891 -0.46792293 2.0493056 -1.9204623 -1.5326121 -378.48891 0 1333500 -378.48892 -378.48892 0.0017168487 -0.027531918 0.022654683 0.010027781 -378.48892 0 1333600 -378.48892 -378.48892 0.00031113314 0.00054937906 4.478188e-05 0.00033923847 -378.48892 0 1333700 -378.48892 -378.48892 2.6169965e-06 6.3137163e-06 8.677678e-06 -7.1404048e-06 -378.48892 0 1333800 -378.48892 -378.48892 -3.3342397e-10 -1.038115e-08 3.9706423e-09 5.4102356e-09 -378.48892 0 1333804 -378.48892 -378.48892 -6.2173394e-09 -1.8080425e-08 -1.2071524e-08 1.1499931e-08 -378.48892 0 Loop time of 6.33716 on 1 procs for 697 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 = -378.487471783 -378.488915131 -378.488915131 Force two-norm initial, final = 0.695374 2.51919e-11 Force max component initial, final = 0.642187 1.59811e-11 Final line search alpha, max atom move = 1 1.59811e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1099 | 5.1099 | 5.1099 | 0.0 | 80.63 Neigh | 0.40777 | 0.40777 | 0.40777 | 0.0 | 6.43 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 3.12 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.001915 | 0.001915 | 0.001915 | 0.0 | 0.03 Other | | 0.6193 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 1333804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333804 -378.5768 -378.5768 -242.48407 240.46433 -38.034786 -929.88175 -378.5768 0 1333900 -378.57924 -378.57924 -9.6432143 26.382803 -20.172463 -35.139983 -378.57924 0 1334000 -378.57927 -378.57927 -4.7803601 -3.9995119 -10.079291 -0.26227761 -378.57927 0 1334100 -378.57927 -378.57927 -0.035327011 0.47400999 -0.29211895 -0.28787206 -378.57927 0 1334200 -378.57927 -378.57927 0.016306031 -0.036624479 0.074081782 0.011460791 -378.57927 0 1334300 -378.57927 -378.57927 5.916472e-05 -0.00027645394 -0.00072677118 0.0011807193 -378.57927 0 1334400 -378.57927 -378.57927 0.00016666827 0.00010300809 0.00015127594 0.00024572077 -378.57927 0 1334450 -378.57927 -378.57927 3.2645643e-06 5.0044054e-06 -2.3720889e-07 5.0264964e-06 -378.57927 0 Loop time of 5.96625 on 1 procs for 646 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 = -378.576798042 -378.579270139 -378.579270139 Force two-norm initial, final = 0.883596 6.42416e-09 Force max component initial, final = 0.821981 4.44346e-09 Final line search alpha, max atom move = 1 4.44346e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8622 | 4.8622 | 4.8622 | 0.0 | 81.50 Neigh | 0.39965 | 0.39965 | 0.39965 | 0.0 | 6.70 Comm | 0.23501 | 0.23501 | 0.23501 | 0.0 | 3.94 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.02 Other | | 0.4677 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 1334450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334450 -378.6864 -378.6864 -280.1519 295.67706 -36.1448 -1099.988 -378.6864 0 1334500 -378.68974 -378.68974 -20.315763 -16.056639 61.507075 -106.39773 -378.68974 0 1334600 -378.68992 -378.68992 -1.0842816 -0.29021938 -0.022739482 -2.939886 -378.68992 0 1334700 -378.68992 -378.68992 -1.8773127 -0.75496374 -4.7769306 -0.10004386 -378.68992 0 1334800 -378.68992 -378.68992 0.021967174 0.028999861 0.028694086 0.0082075764 -378.68992 0 1334854 -378.68992 -378.68992 -0.00012860557 0.00033615734 -1.8673125e-05 -0.00070330091 -378.68992 0 Loop time of 3.83135 on 1 procs for 404 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 = -378.686403621 -378.689921926 -378.689921926 Force two-norm initial, final = 1.04788 8.48083e-06 Force max component initial, final = 0.972124 1.61433e-06 Final line search alpha, max atom move = 1 1.61433e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1767 | 3.1767 | 3.1767 | 0.0 | 82.91 Neigh | 0.42812 | 0.42812 | 0.42812 | 0.0 | 11.17 Comm | 0.076766 | 0.076766 | 0.076766 | 0.0 | 2.00 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.02 Other | | 0.1487 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 1334854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334854 -378.81167 -378.81167 -259.41318 412.84347 -23.206149 -1167.8769 -378.81167 0 1334900 -378.81564 -378.81564 9.982883 32.965845 -17.5973 14.580105 -378.81564 0 1335000 -378.81594 -378.81594 9.9289128 8.1712191 8.9035067 12.712013 -378.81594 0 1335100 -378.81595 -378.81595 -4.5253185 -5.2945102 -1.7600947 -6.5213506 -378.81595 0 1335200 -378.81595 -378.81595 -0.024915635 -0.0068912765 0.020988776 -0.088844405 -378.81595 0 1335300 -378.81595 -378.81595 0.0021511295 0.0025924457 0.00025144053 0.0036095023 -378.81595 0 1335362 -378.81595 -378.81595 2.3850436e-06 4.5469834e-06 1.5781179e-06 1.0300296e-06 -378.81595 0 Loop time of 4.86161 on 1 procs for 508 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 = -378.811666138 -378.81594947 -378.81594947 Force two-norm initial, final = 1.1412 3.51673e-08 Force max component initial, final = 1.03185 9.068e-09 Final line search alpha, max atom move = 1 9.068e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4997 | 3.4997 | 3.4997 | 0.0 | 71.99 Neigh | 0.47365 | 0.47365 | 0.47365 | 0.0 | 9.74 Comm | 0.31721 | 0.31721 | 0.31721 | 0.0 | 6.52 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.36 Other | | 0.5535 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 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 : 1335362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335362 -378.94773 -378.94773 -229.69715 438.7831 57.140696 -1185.0153 -378.94773 0 1335400 -378.95197 -378.95197 82.084522 -5.8817279 -32.747334 284.88263 -378.95197 0 1335500 -378.95246 -378.95246 10.184993 3.8449313 2.6425358 24.067513 -378.95246 0 1335600 -378.9525 -378.9525 0.9443987 2.5263606 -1.3614484 1.6682838 -378.9525 0 1335700 -378.9525 -378.9525 -4.1163566 -3.6843114 -5.4062918 -3.2584664 -378.9525 0 1335800 -378.9525 -378.9525 -0.34202483 -0.35934451 -0.29514771 -0.37158226 -378.9525 0 1335900 -378.9525 -378.9525 0.13036057 0.33067097 0.16338872 -0.10297798 -378.9525 0 1336000 -378.9525 -378.9525 0.019154301 -0.08607362 -0.0020690047 0.14560553 -378.9525 0 1336100 -378.9525 -378.9525 0.0019640717 0.040300729 0.040506145 -0.074914659 -378.9525 0 1336200 -378.9525 -378.9525 4.723649e-06 -0.00038367595 0.00070611498 -0.00030826808 -378.9525 0 1336300 -378.9525 -378.9525 8.2469454e-10 -1.5312498e-07 -1.6463568e-07 3.2023474e-07 -378.9525 0 1336338 -378.9525 -378.9525 1.1166978e-08 -6.1247997e-08 5.5737649e-08 3.9011283e-08 -378.9525 0 Loop time of 9.35391 on 1 procs for 976 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 = -378.947726797 -378.952500796 -378.952500796 Force two-norm initial, final = 1.1687 1.32919e-10 Force max component initial, final = 1.04673 5.40743e-11 Final line search alpha, max atom move = 1 5.40743e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3186 | 7.3186 | 7.3186 | 0.0 | 78.24 Neigh | 1.0603 | 1.0603 | 1.0603 | 0.0 | 11.34 Comm | 0.30765 | 0.30765 | 0.30765 | 0.0 | 3.29 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.018338 | 0.018338 | 0.018338 | 0.0 | 0.20 Other | | 0.6486 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 235 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336338 -379.0878 -379.0878 -210.36954 484.05063 79.341803 -1194.501 -379.0878 0 1336400 -379.09258 -379.09258 214.07099 319.86786 255.74914 66.59597 -379.09258 0 1336500 -379.09298 -379.09298 -4.6342466 -21.918942 2.6206715 5.3955312 -379.09298 0 1336600 -379.09298 -379.09298 1.2208075 2.1348249 2.6599362 -1.1323387 -379.09298 0 1336700 -379.09299 -379.09299 -0.054811996 0.30959311 0.079393964 -0.55342307 -379.09299 0 1336800 -379.09299 -379.09299 0.02036521 -0.43258667 0.055189356 0.43849295 -379.09299 0 1336900 -379.09299 -379.09299 0.037108253 0.082071978 0.037283042 -0.0080302603 -379.09299 0 1337000 -379.09299 -379.09299 0.0024131378 0.059331335 -0.0038256813 -0.04826624 -379.09299 0 1337100 -379.09299 -379.09299 -2.081759e-05 -3.4816713e-05 -3.6096702e-05 8.4606461e-06 -379.09299 0 1337152 -379.09299 -379.09299 -4.5217416e-08 -7.1135806e-08 -4.7796908e-08 -1.6719535e-08 -379.09299 0 Loop time of 7.69074 on 1 procs for 814 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 = -379.087799876 -379.092987577 -379.092987577 Force two-norm initial, final = 1.19236 2.42228e-10 Force max component initial, final = 1.05483 6.27864e-11 Final line search alpha, max atom move = 1 6.27864e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7082 | 5.7082 | 5.7082 | 0.0 | 74.22 Neigh | 0.80374 | 0.80374 | 0.80374 | 0.0 | 10.45 Comm | 0.34312 | 0.34312 | 0.34312 | 0.0 | 4.46 Output | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.22 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.02 Other | | 0.8173 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337152 -379.22436 -379.22436 -248.12764 421.28573 35.449254 -1201.1179 -379.22436 0 1337200 -379.22881 -379.22881 269.73021 255.50713 274.03901 279.64451 -379.22881 0 1337300 -379.22927 -379.22927 17.315049 21.578952 19.286945 11.07925 -379.22927 0 1337400 -379.22929 -379.22929 7.8223271 17.138398 6.828622 -0.5000385 -379.22929 0 1337500 -379.2293 -379.2293 -2.5612916 -1.6287499 -0.5708771 -5.4842479 -379.2293 0 1337600 -379.2293 -379.2293 -2.1144403 -1.4718287 -2.4580079 -2.4134844 -379.2293 0 1337700 -379.2293 -379.2293 0.020966298 0.5556051 0.6136717 -1.1063779 -379.2293 0 1337800 -379.2293 -379.2293 1.518792 1.4605595 1.7858698 1.3099466 -379.2293 0 1337900 -379.2293 -379.2293 0.037028661 0.0087873391 0.016811903 0.08548674 -379.2293 0 1338000 -379.2293 -379.2293 -0.00049495755 -0.001637185 -0.0017955989 0.0019479113 -379.2293 0 1338079 -379.2293 -379.2293 -5.6099716e-07 -4.5042436e-05 -5.398118e-05 9.7340625e-05 -379.2293 0 Loop time of 8.91212 on 1 procs for 927 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 = -379.22435626 -379.22930362 -379.22930362 Force two-norm initial, final = 1.17476 1.10103e-07 Force max component initial, final = 1.06041 8.59551e-08 Final line search alpha, max atom move = 1 8.59551e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8506 | 6.8506 | 6.8506 | 0.0 | 76.87 Neigh | 0.92683 | 0.92683 | 0.92683 | 0.0 | 10.40 Comm | 0.29621 | 0.29621 | 0.29621 | 0.0 | 3.32 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.02 Other | | 0.836 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338079 -379.34827 -379.34827 -222.18601 337.27162 71.972305 -1075.802 -379.34827 0 1338100 -379.35161 -379.35161 -81.773262 -68.997233 -412.44603 236.12348 -379.35161 0 1338200 -379.3523 -379.3523 -14.459965 -25.318144 -27.478759 9.4170078 -379.3523 0 1338300 -379.35241 -379.35241 -14.776647 -21.130456 -21.766926 -1.4325578 -379.35241 0 1338400 -379.35242 -379.35242 3.331865 -0.1375379 2.9961364 7.1369965 -379.35242 0 1338500 -379.35243 -379.35243 -0.24423197 -0.5148709 0.19225632 -0.41008133 -379.35243 0 1338600 -379.35243 -379.35243 -0.34247898 -0.73103962 -0.61013515 0.31373783 -379.35243 0 1338700 -379.35243 -379.35243 -0.076600072 0.030899891 -0.19469412 -0.066005983 -379.35243 0 1338800 -379.35243 -379.35243 -0.12727898 -0.099846635 -0.11349447 -0.16849584 -379.35243 0 1338900 -379.35243 -379.35243 1.7878862e-07 -0.00045899744 0.00036815081 9.1382999e-05 -379.35243 0 1338984 -379.35243 -379.35243 9.3428004e-07 2.5161615e-06 -4.3778885e-07 7.2446748e-07 -379.35243 0 Loop time of 9.629 on 1 procs for 905 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 = -379.348272257 -379.352429998 -379.352429998 Force two-norm initial, final = 1.04375 2.41967e-09 Force max component initial, final = 0.94951 2.2197e-09 Final line search alpha, max atom move = 1 2.2197e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6818 | 6.6818 | 6.6818 | 0.0 | 69.39 Neigh | 1.6899 | 1.6899 | 1.6899 | 0.0 | 17.55 Comm | 0.37849 | 0.37849 | 0.37849 | 0.0 | 3.93 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 0.02 Other | | 0.8764 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 396 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338984 -379.44952 -379.44952 -178.76084 216.87376 118.74175 -871.89802 -379.44952 0 1339000 -379.45163 -379.45163 100.57422 135.58699 120.99656 45.139091 -379.45163 0 1339100 -379.4522 -379.4522 6.6494089 11.399022 5.124469 3.4247361 -379.4522 0 1339200 -379.45223 -379.45223 1.4024195 2.2956562 2.9905424 -1.0789401 -379.45223 0 1339300 -379.45223 -379.45223 0.13923893 0.32211691 1.0419628 -0.94636289 -379.45223 0 1339400 -379.45223 -379.45223 -0.02316265 -0.026964267 0.021133436 -0.063657119 -379.45223 0 1339500 -379.45223 -379.45223 0.00078693925 0.00094119617 0.0006382795 0.00078134209 -379.45223 0 1339540 -379.45223 -379.45223 -8.9331755e-07 -6.9662731e-06 -5.9993446e-06 1.0285665e-05 -379.45223 0 Loop time of 5.48047 on 1 procs for 556 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 = -379.449520918 -379.452228392 -379.452228392 Force two-norm initial, final = 0.838875 2.42736e-08 Force max component initial, final = 0.76935 9.07743e-09 Final line search alpha, max atom move = 1 9.07743e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1501 | 4.1501 | 4.1501 | 0.0 | 75.73 Neigh | 0.71892 | 0.71892 | 0.71892 | 0.0 | 13.12 Comm | 0.23793 | 0.23793 | 0.23793 | 0.0 | 4.34 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.01754 | 0.01754 | 0.01754 | 0.0 | 0.32 Other | | 0.3557 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 160 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339540 -379.51849 -379.51849 -119.42756 66.583627 170.82206 -595.68837 -379.51849 0 1339600 -379.51973 -379.51973 7.4203103 -3.2962336 -0.38478463 25.941949 -379.51973 0 1339700 -379.51979 -379.51979 0.54694182 -0.15025894 3.0081223 -1.2170379 -379.51979 0 1339800 -379.5198 -379.5198 0.74929074 -0.63675944 0.095390905 2.7892408 -379.5198 0 1339900 -379.5198 -379.5198 -0.14563418 0.21496733 -0.63119898 -0.020670899 -379.5198 0 1340000 -379.5198 -379.5198 -0.043910001 -0.092488465 0.032088934 -0.071330471 -379.5198 0 1340100 -379.5198 -379.5198 -0.0031146799 -0.0038119811 -0.0022982755 -0.0032337833 -379.5198 0 1340170 -379.5198 -379.5198 -0.00059478493 -0.00025847095 -0.00097447913 -0.00055140471 -379.5198 0 Loop time of 6.09942 on 1 procs for 630 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 = -379.518489505 -379.519797552 -379.519797552 Force two-norm initial, final = 0.577674 1.29115e-06 Force max component initial, final = 0.525546 8.59598e-07 Final line search alpha, max atom move = 1 8.59598e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3144 | 4.3144 | 4.3144 | 0.0 | 70.73 Neigh | 0.76263 | 0.76263 | 0.76263 | 0.0 | 12.50 Comm | 0.2735 | 0.2735 | 0.2735 | 0.0 | 4.48 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.02 Other | | 0.7473 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 162 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340170 -379.55187 -379.55187 -10.029864 18.562653 221.14838 -269.80063 -379.55187 0 1340200 -379.55214 -379.55214 -18.230593 0.79595037 -25.801285 -29.686443 -379.55214 0 1340300 -379.55217 -379.55217 -1.5744428 -2.1370759 -3.1700968 0.58384423 -379.55217 0 1340400 -379.55217 -379.55217 1.0924678 1.4255619 2.027274 -0.17543238 -379.55217 0 1340500 -379.55217 -379.55217 -0.019209328 -0.19012972 -0.12842458 0.26092632 -379.55217 0 1340600 -379.55217 -379.55217 0.2681793 0.47920091 0.15181803 0.17351896 -379.55217 0 1340633 -379.55217 -379.55217 -0.068353047 -0.12699703 -0.025167146 -0.052894962 -379.55217 0 Loop time of 4.16462 on 1 procs for 463 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 = -379.551865945 -379.552171439 -379.552171439 Force two-norm initial, final = 0.319721 0.000124235 Force max component initial, final = 0.238008 0.00011203 Final line search alpha, max atom move = 1 0.00011203 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3767 | 3.3767 | 3.3767 | 0.0 | 81.08 Neigh | 0.1998 | 0.1998 | 0.1998 | 0.0 | 4.80 Comm | 0.094056 | 0.094056 | 0.094056 | 0.0 | 2.26 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.017267 | 0.017267 | 0.017267 | 0.0 | 0.41 Other | | 0.4766 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1340633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340633 -379.54903 -379.54903 -42.709181 -345.77337 196.52426 21.121571 -379.54903 0 1340700 -379.5491 -379.5491 -2.5120798 -6.8642424 -4.4960229 3.824026 -379.5491 0 1340800 -379.5491 -379.5491 0.35906498 1.0069721 0.25517021 -0.18494739 -379.5491 0 1340900 -379.5491 -379.5491 -0.37173076 -0.46101297 -0.55325492 -0.10092438 -379.5491 0 1341000 -379.5491 -379.5491 0.8695159 1.1637394 0.42253469 1.0222736 -379.5491 0 1341100 -379.5491 -379.5491 0.020278346 0.074574355 -0.024723307 0.010983989 -379.5491 0 1341200 -379.5491 -379.5491 0.011005547 0.040120604 -0.013866352 0.0067623884 -379.5491 0 1341207 -379.5491 -379.5491 -0.053866646 -0.0076845327 -0.11548956 -0.038425845 -379.5491 0 Loop time of 4.94009 on 1 procs for 574 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 = -379.549031845 -379.549098998 -379.549098998 Force two-norm initial, final = 0.352334 0.000111357 Force max component initial, final = 0.305025 0.000101863 Final line search alpha, max atom move = 1 0.000101863 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7373 | 3.7373 | 3.7373 | 0.0 | 75.65 Neigh | 0.071614 | 0.071614 | 0.071614 | 0.0 | 1.45 Comm | 0.3142 | 0.3142 | 0.3142 | 0.0 | 6.36 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.017497 | 0.017497 | 0.017497 | 0.0 | 0.35 Other | | 0.7992 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1341207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341207 -379.51291 -379.51291 111.60978 -418.39139 243.53074 509.68998 -379.51291 0 1341300 -379.51359 -379.51359 -0.46108292 1.8504407 -0.67963765 -2.5540518 -379.51359 0 1341400 -379.5136 -379.5136 6.9831336 1.4900264 7.9554393 11.503935 -379.5136 0 1341500 -379.51361 -379.51361 -0.069670484 -0.3093194 -0.6284407 0.72874865 -379.51361 0 1341600 -379.51361 -379.51361 0.13781904 0.41839314 -0.567771 0.56283498 -379.51361 0 1341700 -379.51361 -379.51361 0.0031040255 -0.0031441622 0.020884273 -0.0084280344 -379.51361 0 1341800 -379.51361 -379.51361 -0.00086568436 0.0010769627 -0.0036152065 -5.8809292e-05 -379.51361 0 1341878 -379.51361 -379.51361 0.00016949001 0.00034669858 4.0673187e-05 0.00012109826 -379.51361 0 Loop time of 6.20533 on 1 procs for 671 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 = -379.512913115 -379.513607196 -379.513607196 Force two-norm initial, final = 0.628735 3.43439e-07 Force max component initial, final = 0.44961 3.05934e-07 Final line search alpha, max atom move = 1 3.05934e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9171 | 4.9171 | 4.9171 | 0.0 | 79.24 Neigh | 0.51797 | 0.51797 | 0.51797 | 0.0 | 8.35 Comm | 0.22729 | 0.22729 | 0.22729 | 0.0 | 3.66 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.017729 | 0.017729 | 0.017729 | 0.0 | 0.29 Other | | 0.525 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1341878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341878 -379.45086 -379.45086 183.82598 -447.65988 259.12898 740.00883 -379.45086 0 1341900 -379.45213 -379.45213 -43.117721 -53.808117 -19.253846 -56.291201 -379.45213 0 1342000 -379.45243 -379.45243 -3.0980717 0.63018712 -2.1483303 -7.7760718 -379.45243 0 1342100 -379.45245 -379.45245 -2.1104898 0.042293088 -4.4619704 -1.9117921 -379.45245 0 1342200 -379.45245 -379.45245 -0.61103619 -1.484917 -0.25188153 -0.096310019 -379.45245 0 1342300 -379.45245 -379.45245 -0.13289614 -0.22298823 -0.3630428 0.1873426 -379.45245 0 1342400 -379.45245 -379.45245 0.031130767 0.091354982 0.166164 -0.16412668 -379.45245 0 1342500 -379.45245 -379.45245 0.011103771 0.0050621745 0.0058798678 0.022369269 -379.45245 0 1342599 -379.45245 -379.45245 -6.705215e-05 -0.0024026211 0.0029214198 -0.00071995514 -379.45245 0 Loop time of 6.62267 on 1 procs for 721 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.450860611 -379.4524489 -379.4524489 Force two-norm initial, final = 0.815318 3.68223e-06 Force max component initial, final = 0.652837 2.57732e-06 Final line search alpha, max atom move = 1 2.57732e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3242 | 5.3242 | 5.3242 | 0.0 | 80.39 Neigh | 0.40585 | 0.40585 | 0.40585 | 0.0 | 6.13 Comm | 0.26308 | 0.26308 | 0.26308 | 0.0 | 3.97 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.02 Other | | 0.6277 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 105 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 : 1342599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342599 -379.37283 -379.37283 143.1754 -471.85704 310.60484 590.7784 -379.37283 0 1342600 -379.37298 -379.37298 -147.4237 -155.46475 -58.180212 -228.62615 -379.37298 0 1342700 -379.37451 -379.37451 17.162597 31.108637 26.938712 -6.5595591 -379.37451 0 1342800 -379.37454 -379.37454 8.4402715 7.7175423 7.7782816 9.8249907 -379.37454 0 1342900 -379.37454 -379.37454 -0.4352632 6.2642152 0.4138028 -7.9838076 -379.37454 0 1343000 -379.37455 -379.37455 0.3565206 1.0897527 1.6144967 -1.6346876 -379.37455 0 1343100 -379.37455 -379.37455 0.17736414 0.91498118 -0.51390178 0.13101302 -379.37455 0 1343200 -379.37455 -379.37455 0.002663412 0.0016405816 0.0015543118 0.0047953426 -379.37455 0 1343234 -379.37455 -379.37455 0.00021964596 0.00025640618 0.00018183524 0.00022069645 -379.37455 0 Loop time of 6.84303 on 1 procs for 635 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 = -379.372828493 -379.37454636 -379.37454636 Force two-norm initial, final = 0.751539 1.72976e-06 Force max component initial, final = 0.52127 3.31036e-07 Final line search alpha, max atom move = 1 3.31036e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.106 | 5.106 | 5.106 | 0.0 | 74.62 Neigh | 1.0144 | 1.0144 | 1.0144 | 0.0 | 14.82 Comm | 0.21539 | 0.21539 | 0.21539 | 0.0 | 3.15 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.02 Other | | 0.5055 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 240 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343234 -379.44435 -379.44435 -33.941097 91.527033 230.10097 -423.45129 -379.44435 0 1343300 -379.44553 -379.44553 -8.9735976 -2.0846366 -3.2866991 -21.549457 -379.44553 0 1343400 -379.44559 -379.44559 -6.5812679 -4.2924744 -3.905648 -11.545681 -379.44559 0 1343500 -379.44559 -379.44559 0.51791639 3.3348286 1.7495268 -3.5306062 -379.44559 0 1343600 -379.44559 -379.44559 -0.23389818 -0.083023707 -0.44485706 -0.17381378 -379.44559 0 1343700 -379.44559 -379.44559 -0.068278075 -0.10893918 0.032986907 -0.12888195 -379.44559 0 1343774 -379.44559 -379.44559 0.0015457428 0.084582833 -0.030864726 -0.049080878 -379.44559 0 Loop time of 5.47735 on 1 procs for 540 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 = -379.444354282 -379.445592238 -379.445592238 Force two-norm initial, final = 0.466347 9.64186e-05 Force max component initial, final = 0.373673 7.4632e-05 Final line search alpha, max atom move = 1 7.4632e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1665 | 4.1665 | 4.1665 | 0.0 | 76.07 Neigh | 0.79904 | 0.79904 | 0.79904 | 0.0 | 14.59 Comm | 0.20948 | 0.20948 | 0.20948 | 0.0 | 3.82 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.02 Other | | 0.301 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343774 -379.36584 -379.36584 167.53761 -571.37735 348.5992 725.39099 -379.36584 0 1343800 -379.36749 -379.36749 40.247066 -22.768654 10.309354 133.2005 -379.36749 0 1343900 -379.36772 -379.36772 9.4545882 2.353442 9.3625152 16.647807 -379.36772 0 1344000 -379.36772 -379.36772 0.9102084 1.3959398 -0.021269752 1.3559552 -379.36772 0 1344100 -379.36772 -379.36772 0.041443912 0.017520484 0.069700949 0.037110304 -379.36772 0 1344117 -379.36772 -379.36772 -0.028777548 -0.034991798 -0.020027123 -0.031313722 -379.36772 0 Loop time of 3.42567 on 1 procs for 343 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 = -379.36583666 -379.367718741 -379.367718741 Force two-norm initial, final = 0.896578 7.86438e-05 Force max component initial, final = 0.640049 3.08887e-05 Final line search alpha, max atom move = 1 3.08887e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7238 | 2.7238 | 2.7238 | 0.0 | 79.51 Neigh | 0.47523 | 0.47523 | 0.47523 | 0.0 | 13.87 Comm | 0.059632 | 0.059632 | 0.059632 | 0.0 | 1.74 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.02 Other | | 0.1661 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 108 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 : 1344117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344117 -379.28432 -379.28432 82.202764 -617.69767 307.37703 556.92893 -379.28432 0 1344200 -379.28614 -379.28614 -8.8521555 -22.995491 15.761445 -19.32242 -379.28614 0 1344300 -379.28625 -379.28625 -1.2938204 0.87916156 -2.3111825 -2.4494402 -379.28625 0 1344400 -379.28626 -379.28626 -0.57046523 0.60196752 0.093805575 -2.4071688 -379.28626 0 1344500 -379.28626 -379.28626 -0.76432054 -1.2965817 -0.17244825 -0.82393165 -379.28626 0 1344600 -379.28626 -379.28626 -0.039109796 0.18735694 -0.14089488 -0.16379144 -379.28626 0 1344700 -379.28626 -379.28626 0.056556984 0.2709021 -0.12710957 0.025878419 -379.28626 0 1344800 -379.28626 -379.28626 -0.0077211459 0.043947622 -0.085875664 0.018764604 -379.28626 0 1344900 -379.28626 -379.28626 -5.948775e-06 9.0142536e-05 -0.00044268574 0.00033469688 -379.28626 0 1345000 -379.28626 -379.28626 1.2977563e-07 2.4121922e-08 7.8389295e-08 2.8681567e-07 -379.28626 0 1345038 -379.28626 -379.28626 -3.268343e-08 1.2448029e-06 2.0407958e-06 -3.383649e-06 -379.28626 0 Loop time of 8.41403 on 1 procs for 921 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 = -379.284324097 -379.286257704 -379.286257704 Force two-norm initial, final = 0.810537 3.67406e-09 Force max component initial, final = 0.5451 2.98556e-09 Final line search alpha, max atom move = 1 2.98556e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.548 | 6.548 | 6.548 | 0.0 | 77.82 Neigh | 0.65495 | 0.65495 | 0.65495 | 0.0 | 7.78 Comm | 0.35388 | 0.35388 | 0.35388 | 0.0 | 4.21 Output | 0.016648 | 0.016648 | 0.016648 | 0.0 | 0.20 Modify | 0.018325 | 0.018325 | 0.018325 | 0.0 | 0.22 Other | | 0.8222 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 1345038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345038 -379.20773 -379.20773 75.558638 -547.91898 264.5309 510.06399 -379.20773 0 1345100 -379.20928 -379.20928 5.6553164 1.570813 13.50337 1.8917666 -379.20928 0 1345200 -379.20935 -379.20935 3.2586159 3.5979693 4.7763486 1.4015299 -379.20935 0 1345300 -379.20935 -379.20935 -0.58994574 -0.51596048 -0.8770362 -0.37684053 -379.20935 0 1345400 -379.20935 -379.20935 0.0024430021 -0.010512757 -0.036560125 0.054401888 -379.20935 0 1345496 -379.20935 -379.20935 3.1815046e-05 2.3089006e-05 3.9940325e-05 3.2415807e-05 -379.20935 0 Loop time of 4.24882 on 1 procs for 458 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 = -379.207726757 -379.209352103 -379.209352103 Force two-norm initial, final = 0.727919 6.15057e-08 Force max component initial, final = 0.483611 3.52516e-08 Final line search alpha, max atom move = 1 3.52516e-08 Iterations, force evaluations = 458 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4755 | 3.4755 | 3.4755 | 0.0 | 81.80 Neigh | 0.3241 | 0.3241 | 0.3241 | 0.0 | 7.63 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 3.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.02 Other | | 0.2835 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 1345496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345496 -379.14191 -379.14191 151.09702 -347.85373 189.90808 611.2367 -379.14191 0 1345500 -379.14213 -379.14213 -196.67737 -53.047711 -341.03052 -195.95389 -379.14213 0 1345600 -379.14314 -379.14314 19.561741 32.08426 -0.20922242 26.810186 -379.14314 0 1345700 -379.14315 -379.14315 -2.504158 -0.96381801 -3.1752788 -3.3733772 -379.14315 0 1345800 -379.14315 -379.14315 -0.70851505 -0.63448041 -0.42861304 -1.0624517 -379.14315 0 1345900 -379.14315 -379.14315 -0.22825026 -0.18346429 -0.2322243 -0.26906219 -379.14315 0 1346000 -379.14315 -379.14315 6.0661272e-05 -7.2502382e-06 -0.0001652003 0.00035443435 -379.14315 0 1346100 -379.14315 -379.14315 1.5718994e-07 -7.8117065e-08 6.3669797e-07 -8.7011093e-08 -379.14315 0 1346200 -379.14315 -379.14315 2.071547e-08 -1.7925363e-07 1.1957107e-07 1.2182897e-07 -379.14315 0 1346300 -379.14315 -379.14315 1.683056e-08 7.1349732e-09 8.4743773e-09 3.4882328e-08 -379.14315 0 1346337 -379.14315 -379.14315 -1.397399e-08 -1.083572e-08 -2.0375416e-08 -1.0710835e-08 -379.14315 0 Loop time of 7.42644 on 1 procs for 841 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 = -379.141912983 -379.143147728 -379.143147728 Force two-norm initial, final = 0.666715 2.44476e-11 Force max component initial, final = 0.539565 1.7987e-11 Final line search alpha, max atom move = 1 1.7987e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9697 | 5.9697 | 5.9697 | 0.0 | 80.39 Neigh | 0.39697 | 0.39697 | 0.39697 | 0.0 | 5.35 Comm | 0.28323 | 0.28323 | 0.28323 | 0.0 | 3.81 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.02 Other | | 0.7743 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1346337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346337 -379.09193 -379.09193 73.201528 -369.97211 130.69251 458.88418 -379.09193 0 1346400 -379.09258 -379.09258 -3.5577934 -2.5208031 -31.746714 23.594137 -379.09258 0 1346500 -379.09262 -379.09262 -0.39936628 -2.1804985 0.2451962 0.73720345 -379.09262 0 1346600 -379.09263 -379.09263 0.097506865 1.3944467 -1.3423907 0.24046459 -379.09263 0 1346700 -379.09263 -379.09263 -0.13950322 -0.16188046 -0.088340353 -0.16828884 -379.09263 0 1346783 -379.09263 -379.09263 -0.00047064809 -0.00038588793 -0.00044996926 -0.00057608709 -379.09263 0 Loop time of 4.23272 on 1 procs for 446 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 = -379.091926721 -379.09262537 -379.09262537 Force two-norm initial, final = 0.548861 8.45991e-07 Force max component initial, final = 0.405128 5.08558e-07 Final line search alpha, max atom move = 1 5.08558e-07 Iterations, force evaluations = 446 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3283 | 3.3283 | 3.3283 | 0.0 | 78.63 Neigh | 0.34227 | 0.34227 | 0.34227 | 0.0 | 8.09 Comm | 0.21022 | 0.21022 | 0.21022 | 0.0 | 4.97 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.02 Other | | 0.3508 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 1346783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346783 -379.05891 -379.05891 65.45695 -207.20579 100.54163 303.035 -379.05891 0 1346800 -379.05914 -379.05914 -22.707393 -15.453617 -23.543267 -29.125295 -379.05914 0 1346900 -379.05921 -379.05921 0.90613152 3.3270552 4.1310994 -4.73976 -379.05921 0 1347000 -379.05921 -379.05921 1.8191695 5.0196537 2.5239992 -2.0861444 -379.05921 0 1347100 -379.05921 -379.05921 0.34493183 0.12937167 0.94124682 -0.035822996 -379.05921 0 1347200 -379.05921 -379.05921 0.059550795 0.044955207 0.016192423 0.11750476 -379.05921 0 1347222 -379.05921 -379.05921 0.0076584705 0.0047698813 0.0092584946 0.0089470355 -379.05921 0 Loop time of 3.9395 on 1 procs for 439 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 = -379.058910037 -379.05921241 -379.05921241 Force two-norm initial, final = 0.346865 1.60129e-05 Force max component initial, final = 0.267554 8.17453e-06 Final line search alpha, max atom move = 1 8.17453e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2418 | 3.2418 | 3.2418 | 0.0 | 82.29 Neigh | 0.19992 | 0.19992 | 0.19992 | 0.0 | 5.07 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 3.19 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.02 Other | | 0.3711 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 1347222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347222 -379.04452 -379.04452 -16.635342 -155.6448 40.862361 64.87641 -379.04452 0 1347300 -379.04457 -379.04457 0.54746542 -1.9394932 3.3675503 0.21433918 -379.04457 0 1347400 -379.04457 -379.04457 0.90383732 0.34989188 0.79423813 1.5673819 -379.04457 0 1347500 -379.04457 -379.04457 -0.017972086 -0.065009563 0.1397868 -0.1286935 -379.04457 0 1347600 -379.04457 -379.04457 -0.0022392224 -0.044628961 0.077079927 -0.039168633 -379.04457 0 1347700 -379.04457 -379.04457 2.7177746e-05 -0.00016914277 -0.00017924563 0.00042992164 -379.04457 0 1347800 -379.04457 -379.04457 -2.210153e-07 -3.5571708e-07 -6.3339264e-08 -2.4398955e-07 -379.04457 0 1347900 -379.04457 -379.04457 9.8042573e-08 9.8808696e-08 1.4034511e-07 5.4973914e-08 -379.04457 0 1347904 -379.04457 -379.04457 -4.6036546e-08 -1.4079945e-08 1.1103936e-09 -1.2514009e-07 -379.04457 0 Loop time of 5.84347 on 1 procs for 682 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 = -379.044519476 -379.044572988 -379.044572988 Force two-norm initial, final = 0.157093 1.11722e-10 Force max component initial, final = 0.137429 1.10491e-10 Final line search alpha, max atom move = 1 1.10491e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4801 | 4.4801 | 4.4801 | 0.0 | 76.67 Neigh | 0.10025 | 0.10025 | 0.10025 | 0.0 | 1.72 Comm | 0.28859 | 0.28859 | 0.28859 | 0.0 | 4.94 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.30 Other | | 0.9566 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1347904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347904 -379.05104 -379.05104 -57.500484 33.631325 -78.378284 -127.75449 -379.05104 0 1348000 -379.0511 -379.0511 0.7443782 -0.87470716 5.9332159 -2.8253742 -379.0511 0 1348100 -379.0511 -379.0511 -1.9842804 -2.0565853 -2.5292922 -1.3669638 -379.0511 0 1348200 -379.0511 -379.0511 0.063062864 -0.26875345 -0.086120729 0.54406277 -379.0511 0 1348300 -379.0511 -379.0511 -0.049140453 -0.057152182 -0.21531136 0.12504218 -379.0511 0 1348400 -379.0511 -379.0511 0.0022430559 0.037696193 -0.018436373 -0.012530652 -379.0511 0 1348500 -379.0511 -379.0511 0.0014622883 0.014601991 0.0078868319 -0.018101958 -379.0511 0 1348514 -379.0511 -379.0511 0.0034259855 0.0011924994 -0.019857634 0.028943091 -379.0511 0 Loop time of 5.3936 on 1 procs for 610 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.05103556 -379.051098933 -379.051098933 Force two-norm initial, final = 0.139456 3.79982e-05 Force max component initial, final = 0.112802 2.55553e-05 Final line search alpha, max atom move = 1 2.55553e-05 Iterations, force evaluations = 610 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4 | 4 | 4 | 0.0 | 74.16 Neigh | 0.16663 | 0.16663 | 0.16663 | 0.0 | 3.09 Comm | 0.30103 | 0.30103 | 0.30103 | 0.0 | 5.58 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.03 Other | | 0.9243 | | | 17.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1348514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348514 -379.07835 -379.07835 -145.30993 78.775992 -140.33746 -374.36832 -379.07835 0 1348600 -379.07868 -379.07868 8.554278 14.792502 -0.54991825 11.42025 -379.07868 0 1348700 -379.07869 -379.07869 -1.0279578 -1.446221 -3.9827559 2.3451034 -379.07869 0 1348800 -379.07869 -379.07869 0.014968881 -0.20606042 0.16868306 0.082284 -379.07869 0 1348900 -379.07869 -379.07869 0.0067836732 0.08769583 0.049273374 -0.11661818 -379.07869 0 1349000 -379.07869 -379.07869 0.0055221291 -0.01103157 0.027636567 -3.8610432e-05 -379.07869 0 1349055 -379.07869 -379.07869 -0.00050248712 -0.0065333394 -0.0019861403 0.0070120183 -379.07869 0 Loop time of 5.04082 on 1 procs for 541 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 = -379.078346439 -379.078693903 -379.078693903 Force two-norm initial, final = 0.369144 8.84283e-06 Force max component initial, final = 0.330536 6.19101e-06 Final line search alpha, max atom move = 1 6.19101e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1802 | 4.1802 | 4.1802 | 0.0 | 82.93 Neigh | 0.31147 | 0.31147 | 0.31147 | 0.0 | 6.18 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 3.02 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.03 Other | | 0.3952 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349055 -379.12392 -379.12392 -131.1799 343.83415 -125.72201 -611.65184 -379.12392 0 1349100 -379.12471 -379.12471 19.608008 11.884814 7.4714981 39.467713 -379.12471 0 1349200 -379.1248 -379.1248 7.9782344 15.763124 9.8742065 -1.7026275 -379.1248 0 1349300 -379.12481 -379.12481 1.7511208 -0.18434193 1.213762 4.2239425 -379.12481 0 1349400 -379.12481 -379.12481 -0.46911183 -0.011493783 -1.1842623 -0.21157941 -379.12481 0 1349500 -379.12481 -379.12481 -0.00084478706 0.0015817647 -0.0026354452 -0.0014806806 -379.12481 0 1349600 -379.12481 -379.12481 -8.68961e-05 2.6527274e-05 -0.00029642311 9.2075384e-06 -379.12481 0 1349700 -379.12481 -379.12481 1.7966403e-07 1.351411e-07 2.0773755e-07 1.9611345e-07 -379.12481 0 1349800 -379.12481 -379.12481 2.2462827e-08 4.151256e-08 6.4370871e-09 1.9438834e-08 -379.12481 0 1349870 -379.12481 -379.12481 1.8491159e-09 -6.6657367e-10 1.6559389e-09 4.5579826e-09 -379.12481 0 Loop time of 7.43961 on 1 procs for 815 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 = -379.123922765 -379.124805999 -379.124805999 Force two-norm initial, final = 0.641925 6.6147e-12 Force max component initial, final = 0.539974 4.02423e-12 Final line search alpha, max atom move = 1 4.02423e-12 Iterations, force evaluations = 815 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1479 | 6.1479 | 6.1479 | 0.0 | 82.64 Neigh | 0.46449 | 0.46449 | 0.46449 | 0.0 | 6.24 Comm | 0.22313 | 0.22313 | 0.22313 | 0.0 | 3.00 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.03 Other | | 0.6019 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 1349870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349870 -379.18638 -379.18638 -209.73635 323.50134 -184.06616 -768.64424 -379.18638 0 1349900 -379.18755 -379.18755 -135.40462 -134.12059 -154.17622 -117.91705 -379.18755 0 1350000 -379.18779 -379.18779 12.996266 13.897654 6.0690248 19.02212 -379.18779 0 1350100 -379.18783 -379.18783 -0.0076846365 -1.2874171 0.014993768 1.2493694 -379.18783 0 1350200 -379.18783 -379.18783 0.60878919 -0.052434635 0.66729969 1.2115025 -379.18783 0 1350300 -379.18783 -379.18783 -0.83605958 -0.55065089 -1.1041813 -0.85334651 -379.18783 0 1350400 -379.18783 -379.18783 6.9142113e-05 0.008013822 -0.0095959233 0.0017895276 -379.18783 0 1350500 -379.18783 -379.18783 1.6362752e-05 0.0010199131 -0.00088730257 -8.3522284e-05 -379.18783 0 1350511 -379.18783 -379.18783 -2.6985067e-05 0.0001953574 -0.00093290914 0.00065659654 -379.18783 0 Loop time of 6.00552 on 1 procs for 641 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 = -379.18638485 -379.187830913 -379.187830913 Force two-norm initial, final = 0.772984 1.02685e-06 Force max component initial, final = 0.678491 8.23407e-07 Final line search alpha, max atom move = 1 8.23407e-07 Iterations, force evaluations = 641 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9445 | 4.9445 | 4.9445 | 0.0 | 82.33 Neigh | 0.46557 | 0.46557 | 0.46557 | 0.0 | 7.75 Comm | 0.14095 | 0.14095 | 0.14095 | 0.0 | 2.35 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.02 Other | | 0.4527 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350511 -379.26218 -379.26218 -186.54005 437.89592 -264.04262 -733.47346 -379.26218 0 1350600 -379.26388 -379.26388 75.822201 87.710448 75.650575 64.105581 -379.26388 0 1350700 -379.26391 -379.26391 -0.56273927 -1.540524 -0.023200716 -0.12449309 -379.26391 0 1350800 -379.26391 -379.26391 0.9719541 -0.23861814 2.5966755 0.55780497 -379.26391 0 1350900 -379.26391 -379.26391 0.10240276 0.65791657 -1.7173664 1.3666581 -379.26391 0 1351000 -379.26391 -379.26391 0.034823613 0.035860202 0.01243725 0.056173386 -379.26391 0 1351100 -379.26391 -379.26391 -0.0003352011 0.0019820925 -0.00019316616 -0.0027945296 -379.26391 0 1351200 -379.26391 -379.26391 -1.2764085e-05 -1.7558769e-05 -4.8778799e-05 2.8045313e-05 -379.26391 0 1351300 -379.26391 -379.26391 9.22337e-08 6.0069919e-08 7.0390226e-08 1.4624095e-07 -379.26391 0 1351336 -379.26391 -379.26391 3.8371573e-08 2.6618951e-08 7.6080074e-10 8.7734967e-08 -379.26391 0 Loop time of 7.56339 on 1 procs for 825 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 = -379.262180621 -379.26390961 -379.26390961 Force two-norm initial, final = 0.813452 8.26673e-11 Force max component initial, final = 0.647331 7.74379e-11 Final line search alpha, max atom move = 1 7.74379e-11 Iterations, force evaluations = 825 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1172 | 6.1172 | 6.1172 | 0.0 | 80.88 Neigh | 0.47603 | 0.47603 | 0.47603 | 0.0 | 6.29 Comm | 0.26452 | 0.26452 | 0.26452 | 0.0 | 3.50 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.02 Other | | 0.7034 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 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 : 1351336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351336 -379.34487 -379.34487 -150.70249 559.26677 -279.90027 -731.47396 -379.34487 0 1351400 -379.34669 -379.34669 51.775596 134.94553 8.5055914 11.87567 -379.34669 0 1351500 -379.34677 -379.34677 -4.9295394 -2.5269589 -3.0251459 -9.2365133 -379.34677 0 1351600 -379.34678 -379.34678 -1.7751963 -2.7092438 -0.85244177 -1.7639033 -379.34678 0 1351700 -379.34678 -379.34678 0.066487632 0.43111895 -0.020571103 -0.21108495 -379.34678 0 1351800 -379.34678 -379.34678 0.063271109 0.01008823 0.30450452 -0.12477943 -379.34678 0 1351900 -379.34678 -379.34678 0.006206811 0.0082959914 -0.017764878 0.028089319 -379.34678 0 1351991 -379.34678 -379.34678 -6.5993584e-05 0.0014593812 -9.4163764e-05 -0.0015631982 -379.34678 0 Loop time of 6.3711 on 1 procs for 655 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 = -379.344874475 -379.346779886 -379.346779886 Force two-norm initial, final = 0.874703 1.9312e-06 Force max component initial, final = 0.645463 1.37956e-06 Final line search alpha, max atom move = 1 1.37956e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0205 | 5.0205 | 5.0205 | 0.0 | 78.80 Neigh | 0.64361 | 0.64361 | 0.64361 | 0.0 | 10.10 Comm | 0.31616 | 0.31616 | 0.31616 | 0.0 | 4.96 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0018065 | 0.0018065 | 0.0018065 | 0.0 | 0.03 Other | | 0.3887 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 148 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351991 -379.42755 -379.42755 -102.23623 660.86522 -300.35739 -667.21652 -379.42755 0 1352000 -379.42881 -379.42881 -7.8586991 -23.248629 -321.21998 320.89251 -379.42881 0 1352100 -379.42929 -379.42929 -8.9375705 2.9915565 -36.276824 6.4725565 -379.42929 0 1352200 -379.42933 -379.42933 1.1020677 -0.23019904 1.2350502 2.3013518 -379.42933 0 1352300 -379.42933 -379.42933 -2.4777332 0.40964222 -3.5138938 -4.328948 -379.42933 0 1352400 -379.42933 -379.42933 -0.029997799 -0.060096425 -0.041483153 0.011586181 -379.42933 0 1352500 -379.42933 -379.42933 4.4516229e-05 -0.00045875245 -0.0012818828 0.0018741839 -379.42933 0 1352501 -379.42933 -379.42933 -5.2397473e-06 2.2626419e-05 -8.0918494e-06 -3.0253812e-05 -379.42933 0 Loop time of 5.26403 on 1 procs for 510 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 = -379.427549592 -379.42933066 -379.42933066 Force two-norm initial, final = 0.893452 6.19245e-07 Force max component initial, final = 0.588684 1.42182e-07 Final line search alpha, max atom move = 1 1.42182e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7462 | 3.7462 | 3.7462 | 0.0 | 71.17 Neigh | 0.74239 | 0.74239 | 0.74239 | 0.0 | 14.10 Comm | 0.29046 | 0.29046 | 0.29046 | 0.0 | 5.52 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.02 Other | | 0.4836 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 180 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352501 -379.50173 -379.50173 -133.71906 536.96656 -338.10627 -600.01749 -379.50173 0 1352600 -379.50317 -379.50317 -18.376819 -36.813972 -42.947008 24.630524 -379.50317 0 1352700 -379.5032 -379.5032 -1.9304635 -0.85904623 0.49186954 -5.4242139 -379.5032 0 1352800 -379.5032 -379.5032 0.83588245 0.36445263 3.1267457 -0.983551 -379.5032 0 1352900 -379.5032 -379.5032 0.174958 0.17910854 0.21861649 0.12714896 -379.5032 0 1353000 -379.5032 -379.5032 0.010421401 0.00071075209 0.017122465 0.013430987 -379.5032 0 1353067 -379.5032 -379.5032 -0.0025266254 0.0012589548 -0.004198357 -0.004640474 -379.5032 0 Loop time of 5.67117 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 = -379.501731567 -379.503198154 -379.503198154 Force two-norm initial, final = 0.792432 5.7278e-06 Force max component initial, final = 0.529327 4.0942e-06 Final line search alpha, max atom move = 1 4.0942e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.375 | 4.375 | 4.375 | 0.0 | 77.15 Neigh | 0.72171 | 0.72171 | 0.72171 | 0.0 | 12.73 Comm | 0.22656 | 0.22656 | 0.22656 | 0.0 | 3.99 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.02 Other | | 0.3464 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 170 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 : 1353067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353067 -379.55705 -379.55705 -97.958719 540.88852 -357.5353 -477.22937 -379.55705 0 1353100 -379.55788 -379.55788 -20.28641 -4.1712122 -9.2447858 -47.443232 -379.55788 0 1353200 -379.55797 -379.55797 11.035644 14.783726 17.056817 1.2663881 -379.55797 0 1353300 -379.55798 -379.55798 -0.50914125 1.8458849 -3.7535995 0.38029075 -379.55798 0 1353400 -379.55798 -379.55798 -0.86883304 0.92629245 -3.0905212 -0.44227035 -379.55798 0 1353500 -379.55798 -379.55798 0.07164333 -0.032090301 0.066180802 0.18083949 -379.55798 0 1353600 -379.55798 -379.55798 -0.15892371 -0.24505293 -0.1461056 -0.08561258 -379.55798 0 1353700 -379.55798 -379.55798 0.048900207 0.020019327 0.11013727 0.01654402 -379.55798 0 1353800 -379.55798 -379.55798 -0.0019187583 -0.0033280578 -0.0026888631 0.00026064609 -379.55798 0 1353811 -379.55798 -379.55798 0.0044222709 0.00017629448 0.0044680468 0.0086224716 -379.55798 0 Loop time of 7.27195 on 1 procs for 744 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.557047804 -379.557979723 -379.557979723 Force two-norm initial, final = 0.723839 1.0802e-05 Force max component initial, final = 0.477111 7.60652e-06 Final line search alpha, max atom move = 1 7.60652e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6564 | 5.6564 | 5.6564 | 0.0 | 77.78 Neigh | 0.81886 | 0.81886 | 0.81886 | 0.0 | 11.26 Comm | 0.28647 | 0.28647 | 0.28647 | 0.0 | 3.94 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.02 Other | | 0.5083 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 197 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353811 -379.58461 -379.58461 -94.456397 389.71432 -376.38562 -296.6979 -379.58461 0 1353900 -379.58496 -379.58496 10.935167 15.481988 -1.3533045 18.676817 -379.58496 0 1354000 -379.58496 -379.58496 -0.12347741 -0.050186484 -0.15977204 -0.1604737 -379.58496 0 1354100 -379.58496 -379.58496 -0.069164852 0.0015282565 -0.054709149 -0.15431366 -379.58496 0 1354200 -379.58496 -379.58496 -0.0026575722 -0.012772303 -0.010328188 0.015127775 -379.58496 0 1354300 -379.58496 -379.58496 -2.04075e-06 -2.4380337e-06 -1.3451335e-06 -2.3390828e-06 -379.58496 0 1354400 -379.58496 -379.58496 8.5009132e-08 1.5424124e-07 3.7237739e-08 6.3548411e-08 -379.58496 0 1354475 -379.58496 -379.58496 4.6347151e-10 -1.0818814e-09 1.6347692e-09 8.3752677e-10 -379.58496 0 Loop time of 5.94536 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 = -379.584608184 -379.584961531 -379.584961531 Force two-norm initial, final = 0.550296 2.86723e-12 Force max component initial, final = 0.343735 1.44209e-12 Final line search alpha, max atom move = 1 1.44209e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8197 | 4.8197 | 4.8197 | 0.0 | 81.07 Neigh | 0.28271 | 0.28271 | 0.28271 | 0.0 | 4.76 Comm | 0.27347 | 0.27347 | 0.27347 | 0.0 | 4.60 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.017672 | 0.017672 | 0.017672 | 0.0 | 0.30 Other | | 0.5515 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1354475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354475 -379.57868 -379.57868 59.507543 375.6686 -224.03209 26.886122 -379.57868 0 1354500 -379.57878 -379.57878 -3.8067355 -4.6685613 -1.7497642 -5.0018811 -379.57878 0 1354600 -379.57879 -379.57879 7.989374 14.680485 -2.2847957 11.572432 -379.57879 0 1354700 -379.57879 -379.57879 0.07945098 -0.073037104 0.064036285 0.24735376 -379.57879 0 1354800 -379.57879 -379.57879 0.0047230031 0.0049726496 0.0087091187 0.00048724098 -379.57879 0 1354900 -379.57879 -379.57879 -0.000715588 -0.0007141195 -0.00069028743 -0.00074235706 -379.57879 0 1355000 -379.57879 -379.57879 1.6404248e-08 -5.5010532e-07 4.1403195e-07 1.8528611e-07 -379.57879 0 1355100 -379.57879 -379.57879 -1.0725904e-08 -7.5791316e-09 -9.9004382e-09 -1.4698144e-08 -379.57879 0 1355200 -379.57879 -379.57879 -1.0717982e-08 -1.694299e-08 1.6939261e-08 -3.2150216e-08 -379.57879 0 1355253 -379.57879 -379.57879 -7.7357878e-09 6.7087692e-09 2.603745e-09 -3.2519877e-08 -379.57879 0 Loop time of 6.72984 on 1 procs for 778 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 = -379.578680914 -379.578789607 -379.578789607 Force two-norm initial, final = 0.388239 3.30488e-11 Force max component initial, final = 0.331322 2.86823e-11 Final line search alpha, max atom move = 1 2.86823e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0958 | 6.0958 | 6.0958 | 0.0 | 90.58 Neigh | 0.10164 | 0.10164 | 0.10164 | 0.0 | 1.51 Comm | 0.1415 | 0.1415 | 0.1415 | 0.0 | 2.10 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.27 Other | | 0.3727 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355253 -379.53593 -379.53593 76.998934 114.21206 -308.30702 425.09176 -379.53593 0 1355300 -379.53653 -379.53653 -5.0801148 -7.4177744 11.171699 -18.994269 -379.53653 0 1355400 -379.53655 -379.53655 1.0150433 1.9236829 0.3778745 0.74357257 -379.53655 0 1355500 -379.53656 -379.53656 -1.1923576 -0.046962087 -4.0031804 0.47306967 -379.53656 0 1355600 -379.53656 -379.53656 -0.837193 -0.23430015 -1.1163392 -1.1609397 -379.53656 0 1355700 -379.53656 -379.53656 0.0044586347 0.0057657217 0.0035234803 0.004086702 -379.53656 0 1355800 -379.53656 -379.53656 5.0562416e-05 4.7917206e-05 4.8929481e-05 5.484056e-05 -379.53656 0 1355900 -379.53656 -379.53656 4.3293193e-08 -1.0287688e-06 1.1027516e-06 5.5896777e-08 -379.53656 0 1355960 -379.53656 -379.53656 -3.6281815e-08 -1.7962694e-07 9.65865e-08 -2.5805005e-08 -379.53656 0 Loop time of 6.32627 on 1 procs for 707 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535931075 -379.536556614 -379.536556614 Force two-norm initial, final = 0.488072 1.89898e-10 Force max component initial, final = 0.374927 1.58431e-10 Final line search alpha, max atom move = 1 1.58431e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0209 | 5.0209 | 5.0209 | 0.0 | 79.37 Neigh | 0.24127 | 0.24127 | 0.24127 | 0.0 | 3.81 Comm | 0.32482 | 0.32482 | 0.32482 | 0.0 | 5.13 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.017752 | 0.017752 | 0.017752 | 0.0 | 0.28 Other | | 0.7212 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1355960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355960 -379.45684 -379.45684 191.43683 36.95423 -230.95426 768.31052 -379.45684 0 1356000 -379.45861 -379.45861 34.69754 42.16054 23.643968 38.288111 -379.45861 0 1356100 -379.4587 -379.4587 -6.1736994 5.9955448 -1.6351505 -22.881493 -379.4587 0 1356200 -379.45872 -379.45872 -0.27457554 0.02458056 -1.6109897 0.76268247 -379.45872 0 1356300 -379.45872 -379.45872 0.020139439 0.044641257 -0.015675845 0.031452905 -379.45872 0 1356379 -379.45872 -379.45872 0.0041748511 0.0098435008 0.00050099342 0.0021800591 -379.45872 0 Loop time of 4.34092 on 1 procs for 419 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 = -379.456840266 -379.458721514 -379.458721514 Force two-norm initial, final = 0.739671 1.0185e-05 Force max component initial, final = 0.677684 8.68391e-06 Final line search alpha, max atom move = 1 8.68391e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0147 | 3.0147 | 3.0147 | 0.0 | 69.45 Neigh | 0.71106 | 0.71106 | 0.71106 | 0.0 | 16.38 Comm | 0.23368 | 0.23368 | 0.23368 | 0.0 | 5.38 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.02 Other | | 0.3805 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356379 -379.34607 -379.34607 205.96256 -198.42183 -190.33003 1006.6395 -379.34607 0 1356400 -379.34897 -379.34897 82.945355 40.9077 122.49665 85.43171 -379.34897 0 1356500 -379.34937 -379.34937 -21.429041 -41.284104 -19.903736 -3.099284 -379.34937 0 1356600 -379.34942 -379.34942 -1.2826253 -3.3050851 -4.1579707 3.6151798 -379.34942 0 1356700 -379.34942 -379.34942 -0.62570822 -5.6668897 2.0279478 1.7618173 -379.34942 0 1356800 -379.34942 -379.34942 0.39459239 0.41199623 0.36790046 0.40388047 -379.34942 0 1356900 -379.34942 -379.34942 -0.012314478 -0.077844697 0.047869346 -0.0069680821 -379.34942 0 1356939 -379.34942 -379.34942 -0.0004674511 -0.017493626 0.010507583 0.0055836896 -379.34942 0 Loop time of 5.63576 on 1 procs for 560 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 = -379.346073577 -379.349423631 -379.349423631 Force two-norm initial, final = 0.965759 2.34588e-05 Force max component initial, final = 0.888034 1.54373e-05 Final line search alpha, max atom move = 1 1.54373e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.443 | 4.443 | 4.443 | 0.0 | 78.83 Neigh | 0.66739 | 0.66739 | 0.66739 | 0.0 | 11.84 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 2.50 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.02 Other | | 0.3828 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 159 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356939 -379.21175 -379.21175 326.18101 -312.76602 -136.43154 1427.7406 -379.21175 0 1357000 -379.2171 -379.2171 25.639635 11.875924 24.141257 40.901723 -379.2171 0 1357100 -379.21725 -379.21725 1.7454108 9.615811 9.7325862 -14.112165 -379.21725 0 1357200 -379.21728 -379.21728 -0.12398921 0.10003682 -0.13564078 -0.33636366 -379.21728 0 1357300 -379.21728 -379.21728 -1.3708407 -1.332573 -2.7327222 -0.047226943 -379.21728 0 1357400 -379.21728 -379.21728 0.007426087 -0.037946844 0.0039803726 0.056244732 -379.21728 0 1357467 -379.21728 -379.21728 0.0046057888 0.010557543 0.0051341525 -0.0018743296 -379.21728 0 Loop time of 5.39575 on 1 procs for 528 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 = -379.211746394 -379.217277715 -379.217277715 Force two-norm initial, final = 1.34472 1.12477e-05 Force max component initial, final = 1.25973 9.31965e-06 Final line search alpha, max atom move = 1 9.31965e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.033 | 4.033 | 4.033 | 0.0 | 74.74 Neigh | 0.76569 | 0.76569 | 0.76569 | 0.0 | 14.19 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 2.69 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.033753 | 0.033753 | 0.033753 | 0.0 | 0.63 Other | | 0.4178 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 168 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 : 1357467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357467 -379.06672 -379.06672 375.69281 -323.37567 -33.723281 1484.1774 -379.06672 0 1357500 -379.07283 -379.07283 -160.62067 -255.66343 -223.40547 -2.7931012 -379.07283 0 1357600 -379.0735 -379.0735 -10.114457 -14.321827 -22.349584 6.3280391 -379.0735 0 1357700 -379.07352 -379.07352 2.8865075 2.396769 4.525827 1.7369264 -379.07352 0 1357800 -379.07352 -379.07352 -0.31110429 -0.79322807 -2.6576651 2.5175803 -379.07352 0 1357900 -379.07352 -379.07352 0.0052959073 0.0052902675 0.0057239219 0.0048735324 -379.07352 0 1358000 -379.07352 -379.07352 1.3237265e-05 8.5331341e-06 1.4334514e-05 1.6844148e-05 -379.07352 0 1358100 -379.07352 -379.07352 -1.7128441e-07 -1.4252708e-07 -2.2442121e-07 -1.4690494e-07 -379.07352 0 1358200 -379.07352 -379.07352 2.7363332e-09 1.161623e-08 -8.8106831e-09 5.4034527e-09 -379.07352 0 1358300 -379.07352 -379.07352 -1.797516e-08 -2.2581162e-08 -1.3296078e-08 -1.8048239e-08 -379.07352 0 1358328 -379.07352 -379.07352 -3.8028276e-09 -5.0530131e-10 -5.4175141e-09 -5.4856674e-09 -379.07352 0 Loop time of 7.79306 on 1 procs for 861 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.066718244 -379.073520638 -379.073520638 Force two-norm initial, final = 1.39911 7.24557e-12 Force max component initial, final = 1.30988 4.8406e-12 Final line search alpha, max atom move = 1 4.8406e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.053 | 6.053 | 6.053 | 0.0 | 77.67 Neigh | 0.53243 | 0.53243 | 0.53243 | 0.0 | 6.83 Comm | 0.35637 | 0.35637 | 0.35637 | 0.0 | 4.57 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.02 Other | | 0.849 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358328 -378.92173 -378.92173 378.9226 -383.97737 0.8403475 1519.9048 -378.92173 0 1358400 -378.92806 -378.92806 23.050705 32.043849 15.449987 21.658279 -378.92806 0 1358500 -378.92832 -378.92832 -2.7104053 -3.235058 -4.0328663 -0.86329153 -378.92832 0 1358600 -378.92832 -378.92832 -1.9816137 -0.25823076 -1.3908334 -4.295777 -378.92832 0 1358700 -378.92832 -378.92832 0.032763857 0.34276885 -1.3774828 1.1330056 -378.92832 0 1358800 -378.92833 -378.92833 -0.037978629 0.13766976 -0.29028946 0.038683811 -378.92833 0 1358900 -378.92833 -378.92833 -0.0030903348 0.0051059919 -0.0070845586 -0.0072924377 -378.92833 0 1359000 -378.92833 -378.92833 7.4457178e-05 0.00017767991 5.5913512e-06 4.0100269e-05 -378.92833 0 1359031 -378.92833 -378.92833 -3.2833282e-05 -3.5779021e-05 4.4676324e-05 -0.00010739715 -378.92833 0 Loop time of 6.66265 on 1 procs for 703 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 = -378.921732372 -378.928325103 -378.928325103 Force two-norm initial, final = 1.44293 1.11613e-07 Force max component initial, final = 1.3419 9.48051e-08 Final line search alpha, max atom move = 1 9.48051e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3195 | 5.3195 | 5.3195 | 0.0 | 79.84 Neigh | 0.59882 | 0.59882 | 0.59882 | 0.0 | 8.99 Comm | 0.21269 | 0.21269 | 0.21269 | 0.0 | 3.19 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.02 Other | | 0.5297 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359031 -378.78169 -378.78169 276.95276 -515.64607 -30.411535 1376.9159 -378.78169 0 1359100 -378.78709 -378.78709 -21.831887 -45.562167 -12.999429 -6.9340645 -378.78709 0 1359200 -378.78734 -378.78734 16.07572 -13.938809 -12.476902 74.64287 -378.78734 0 1359300 -378.78735 -378.78735 -0.18288756 -0.064106512 -0.34685977 -0.13769639 -378.78735 0 1359400 -378.78735 -378.78735 0.056719747 0.28334423 0.21337252 -0.32655751 -378.78735 0 1359500 -378.78735 -378.78735 0.019395696 0.058237051 -0.0085569872 0.0085070234 -378.78735 0 1359600 -378.78735 -378.78735 0.00010826569 7.0286616e-05 8.0856309e-05 0.00017365414 -378.78735 0 1359700 -378.78735 -378.78735 -6.7581577e-08 -1.7008149e-06 -3.0047558e-07 1.7985458e-06 -378.78735 0 1359776 -378.78735 -378.78735 -5.3641529e-08 6.1811314e-07 3.9735519e-07 -1.1763929e-06 -378.78735 0 Loop time of 7.0249 on 1 procs for 745 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 = -378.781690492 -378.787351779 -378.787351779 Force two-norm initial, final = 1.35548 1.31772e-09 Force max component initial, final = 1.21605 1.03878e-09 Final line search alpha, max atom move = 1 1.03878e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5211 | 5.5211 | 5.5211 | 0.0 | 78.59 Neigh | 0.77425 | 0.77425 | 0.77425 | 0.0 | 11.02 Comm | 0.21531 | 0.21531 | 0.21531 | 0.0 | 3.07 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.02 Other | | 0.5124 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 156 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 : 1359776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359776 -378.65181 -378.65181 306.14619 -387.58407 -1.4934937 1307.5161 -378.65181 0 1359800 -378.65618 -378.65618 141.53815 119.02859 -56.719239 362.3051 -378.65618 0 1359900 -378.65673 -378.65673 -25.541611 -11.145236 8.7239731 -74.203569 -378.65673 0 1360000 -378.65677 -378.65677 -0.017219262 0.86959071 1.0036333 -1.9248818 -378.65677 0 1360100 -378.65677 -378.65677 1.6576856 2.1225207 1.314128 1.5364082 -378.65677 0 1360200 -378.65677 -378.65677 0.13345721 -0.43721474 0.48560353 0.35198284 -378.65677 0 1360300 -378.65677 -378.65677 0.00088706906 -0.047122143 0.033273671 0.01650968 -378.65677 0 1360400 -378.65677 -378.65677 -0.00030805814 -0.00016942443 -0.00036864645 -0.00038610355 -378.65677 0 1360409 -378.65677 -378.65677 -0.0005823416 -0.0026318589 0.0013939095 -0.00050907543 -378.65677 0 Loop time of 6.03972 on 1 procs for 633 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 = -378.65180999 -378.656769008 -378.656769008 Force two-norm initial, final = 1.25851 2.68183e-06 Force max component initial, final = 1.15505 2.32603e-06 Final line search alpha, max atom move = 1 2.32603e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6856 | 4.6856 | 4.6856 | 0.0 | 77.58 Neigh | 0.64527 | 0.64527 | 0.64527 | 0.0 | 10.68 Comm | 0.17588 | 0.17588 | 0.17588 | 0.0 | 2.91 Output | 0.016576 | 0.016576 | 0.016576 | 0.0 | 0.27 Modify | 0.017688 | 0.017688 | 0.017688 | 0.0 | 0.29 Other | | 0.4987 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 142 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 : 1360409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360409 -378.53734 -378.53734 254.31056 -400.3669 3.7572057 1159.5414 -378.53734 0 1360500 -378.54111 -378.54111 29.322633 3.3407882 62.492227 22.134883 -378.54111 0 1360600 -378.54122 -378.54122 -8.8357982 1.0766311 -22.602963 -4.9810623 -378.54122 0 1360700 -378.54122 -378.54122 -0.74430183 -0.29537932 0.14115597 -2.0786821 -378.54122 0 1360800 -378.54122 -378.54122 0.0037821203 -0.037659189 0.26345043 -0.21444488 -378.54122 0 1360900 -378.54122 -378.54122 -0.12641379 -0.37309087 -0.029200805 0.023050315 -378.54122 0 1361000 -378.54122 -378.54122 0.0098800964 0.0070464894 0.0098713914 0.012722408 -378.54122 0 1361017 -378.54122 -378.54122 0.0012274366 -0.0042313003 0.003298065 0.004615545 -378.54122 0 Loop time of 5.87269 on 1 procs for 608 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 = -378.53734416 -378.541224187 -378.541224187 Force two-norm initial, final = 1.12997 8.79858e-06 Force max component initial, final = 1.02462 4.07806e-06 Final line search alpha, max atom move = 1 4.07806e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4245 | 4.4245 | 4.4245 | 0.0 | 75.34 Neigh | 0.68432 | 0.68432 | 0.68432 | 0.0 | 11.65 Comm | 0.27238 | 0.27238 | 0.27238 | 0.0 | 4.64 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.02 Other | | 0.4899 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 154 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 : 1361017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361017 -378.44222 -378.44222 263.91789 -337.07915 20.601289 1108.2315 -378.44222 0 1361100 -378.44515 -378.44515 134.69892 112.96829 159.88246 131.246 -378.44515 0 1361200 -378.44526 -378.44526 -2.1778308 -1.5737613 -4.3497218 -0.61000946 -378.44526 0 1361300 -378.44527 -378.44527 -0.20180438 -1.9585802 -2.0967745 3.4499415 -378.44527 0 1361400 -378.44527 -378.44527 0.13620481 -0.79169127 -0.098014561 1.2983203 -378.44527 0 1361500 -378.44527 -378.44527 -0.026515369 -0.11005154 0.071735949 -0.041230512 -378.44527 0 1361558 -378.44527 -378.44527 0.00030171702 -0.00015040077 -0.0056958511 0.0067514029 -378.44527 0 Loop time of 5.37206 on 1 procs for 541 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 = -378.442223571 -378.445266694 -378.445266694 Force two-norm initial, final = 1.05958 7.87329e-06 Force max component initial, final = 0.979533 5.96687e-06 Final line search alpha, max atom move = 1 5.96687e-06 Iterations, force evaluations = 541 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0955 | 4.0955 | 4.0955 | 0.0 | 76.24 Neigh | 0.54867 | 0.54867 | 0.54867 | 0.0 | 10.21 Comm | 0.2419 | 0.2419 | 0.2419 | 0.0 | 4.50 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.018365 | 0.018365 | 0.018365 | 0.0 | 0.34 Other | | 0.4674 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 142 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 : 1361558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361558 -378.3688 -378.3688 198.0095 -286.95408 112.71906 768.26354 -378.3688 0 1361600 -378.37051 -378.37051 -29.159526 88.868453 50.396293 -226.74332 -378.37051 0 1361700 -378.37067 -378.37067 -9.3258627 6.9437154 -25.723254 -9.1980492 -378.37067 0 1361800 -378.37068 -378.37068 0.28987476 0.50731612 0.20460477 0.15770339 -378.37068 0 1361900 -378.37068 -378.37068 1.2611439 1.4051763 0.97603043 1.4022251 -378.37068 0 1362000 -378.37068 -378.37068 -0.012274043 -0.011638955 -0.011307102 -0.013876073 -378.37068 0 1362084 -378.37068 -378.37068 -8.4232202e-05 -0.00050144703 0.00031400948 -6.5259063e-05 -378.37068 0 Loop time of 5.03657 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.368800115 -378.37068221 -378.37068221 Force two-norm initial, final = 0.761176 9.34106e-07 Force max component initial, final = 0.679225 4.43485e-07 Final line search alpha, max atom move = 1 4.43485e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5608 | 3.5608 | 3.5608 | 0.0 | 70.70 Neigh | 0.56251 | 0.56251 | 0.56251 | 0.0 | 11.17 Comm | 0.27067 | 0.27067 | 0.27067 | 0.0 | 5.37 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.02 Other | | 0.6412 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 1362084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362084 -378.31856 -378.31856 103.38226 -188.10629 96.962749 401.29032 -378.31856 0 1362100 -378.31912 -378.31912 -6.7204584 56.606894 2.6186358 -79.386905 -378.31912 0 1362200 -378.31927 -378.31927 -1.4486745 -0.97387347 -0.35470578 -3.0174444 -378.31927 0 1362300 -378.31928 -378.31928 -1.6210597 -4.2250431 -3.589741 2.9516052 -378.31928 0 1362400 -378.31928 -378.31928 0.86909631 1.9370951 0.63919062 0.03100318 -378.31928 0 1362500 -378.31928 -378.31928 -0.084648708 -0.056865327 -0.068262677 -0.12881812 -378.31928 0 1362600 -378.31928 -378.31928 -3.6396659e-05 -0.00019718279 7.6901276e-05 1.1091533e-05 -378.31928 0 1362700 -378.31928 -378.31928 -1.1792673e-07 2.5545163e-07 -2.4891048e-06 1.879873e-06 -378.31928 0 1362800 -378.31928 -378.31928 3.6113739e-07 2.4343035e-07 -1.2088894e-08 8.5207071e-07 -378.31928 0 1362811 -378.31928 -378.31928 6.0723395e-09 -8.7242937e-09 -9.5546999e-09 3.6496012e-08 -378.31928 0 Loop time of 6.45125 on 1 procs for 727 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.318564297 -378.319278363 -378.319278363 Force two-norm initial, final = 0.424801 6.40511e-11 Force max component initial, final = 0.354862 3.22734e-11 Final line search alpha, max atom move = 1 3.22734e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5554 | 5.5554 | 5.5554 | 0.0 | 86.11 Neigh | 0.28843 | 0.28843 | 0.28843 | 0.0 | 4.47 Comm | 0.29244 | 0.29244 | 0.29244 | 0.0 | 4.53 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.03 Other | | 0.313 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 1362811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362811 -378.29104 -378.29104 33.68791 -112.31972 3.9604222 209.42303 -378.29104 0 1362900 -378.29124 -378.29124 -0.87292841 -0.4397952 0.71224955 -2.8912396 -378.29124 0 1363000 -378.29124 -378.29124 -0.72765873 0.74822103 1.0486381 -3.9798353 -378.29124 0 1363100 -378.29124 -378.29124 0.020115351 -0.17692849 1.1021695 -0.86489495 -378.29124 0 1363200 -378.29124 -378.29124 -0.13220099 -0.6332251 0.039736368 0.19688576 -378.29124 0 1363300 -378.29124 -378.29124 -0.26324852 -0.19447316 0.40165213 -0.99692455 -378.29124 0 1363400 -378.29124 -378.29124 0.21909072 -0.044231519 0.4569023 0.2446014 -378.29124 0 1363500 -378.29124 -378.29124 -0.026391046 -0.092327737 0.03357194 -0.020417341 -378.29124 0 1363600 -378.29124 -378.29124 0.00094085143 0.023642787 0.00066459416 -0.021484826 -378.29124 0 1363700 -378.29124 -378.29124 8.2632779e-06 1.0218567e-05 4.5663293e-06 1.0004937e-05 -378.29124 0 1363800 -378.29124 -378.29124 -9.0049523e-07 -1.9461259e-06 4.1413701e-08 -7.9677343e-07 -378.29124 0 1363843 -378.29124 -378.29124 -7.2741826e-08 -1.6930449e-07 -5.5355644e-08 6.4346587e-09 -378.29124 0 Loop time of 8.90284 on 1 procs for 1032 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 = -378.291039348 -378.291241086 -378.291241086 Force two-norm initial, final = 0.223309 1.59153e-10 Force max component initial, final = 0.185212 1.49744e-10 Final line search alpha, max atom move = 1 1.49744e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3542 | 7.3542 | 7.3542 | 0.0 | 82.61 Neigh | 0.21972 | 0.21972 | 0.21972 | 0.0 | 2.47 Comm | 0.38099 | 0.38099 | 0.38099 | 0.0 | 4.28 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.0023444 | 0.0023444 | 0.0023444 | 0.0 | 0.03 Other | | 0.9451 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 1363843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363843 -378.28751 -378.28751 9.357305 34.712882 37.439568 -44.080534 -378.28751 0 1363900 -378.28753 -378.28753 0.51386358 1.8365767 3.657313 -3.9522989 -378.28753 0 1364000 -378.28753 -378.28753 -0.57256494 1.4910054 -1.1197224 -2.0889779 -378.28753 0 1364100 -378.28753 -378.28753 -0.088483379 0.29762683 0.72021209 -1.2832891 -378.28753 0 1364200 -378.28753 -378.28753 -0.0054334239 -0.056263198 -0.055979117 0.095942044 -378.28753 0 1364300 -378.28753 -378.28753 -0.055976198 0.087687372 -0.031980999 -0.22363497 -378.28753 0 1364400 -378.28753 -378.28753 0.014770897 0.0029263368 0.018050294 0.02333606 -378.28753 0 1364467 -378.28753 -378.28753 -0.035544957 -0.00468147 -0.02098644 -0.080966961 -378.28753 0 Loop time of 5.37077 on 1 procs for 624 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 = -378.287512831 -378.287531592 -378.287531592 Force two-norm initial, final = 0.0613528 8.27826e-05 Force max component initial, final = 0.038986 7.16115e-05 Final line search alpha, max atom move = 1 7.16115e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8337 | 4.8337 | 4.8337 | 0.0 | 90.00 Neigh | 0.12621 | 0.12621 | 0.12621 | 0.0 | 2.35 Comm | 0.18248 | 0.18248 | 0.18248 | 0.0 | 3.40 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.03 Other | | 0.2267 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1364467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364467 -378.30822 -378.30822 -15.220613 145.24612 34.193901 -225.10186 -378.30822 0 1364500 -378.30836 -378.30836 21.494468 25.332364 22.133367 17.017672 -378.30836 0 1364600 -378.30837 -378.30837 -0.88661688 -0.55840123 -1.1857871 -0.91566231 -378.30837 0 1364700 -378.30837 -378.30837 1.2991793 1.5116941 0.80381244 1.5820313 -378.30837 0 1364800 -378.30837 -378.30837 -0.0041036585 -0.016373303 -0.030792306 0.034854634 -378.30837 0 1364884 -378.30837 -378.30837 -0.013284217 -0.012401621 -0.015223348 -0.012227683 -378.30837 0 Loop time of 3.7113 on 1 procs for 417 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 = -378.308223762 -378.308372185 -378.308372185 Force two-norm initial, final = 0.246266 2.06636e-05 Force max component initial, final = 0.199088 1.34638e-05 Final line search alpha, max atom move = 1 1.34638e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0259 | 3.0259 | 3.0259 | 0.0 | 81.53 Neigh | 0.2225 | 0.2225 | 0.2225 | 0.0 | 6.00 Comm | 0.18086 | 0.18086 | 0.18086 | 0.0 | 4.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.02 Other | | 0.281 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 1364884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364884 -378.35294 -378.35294 -157.25674 96.673103 -41.141508 -527.30181 -378.35294 0 1364900 -378.35356 -378.35356 74.785008 68.849609 78.054609 77.450805 -378.35356 0 1365000 -378.35372 -378.35372 1.7793865 4.6421156 1.9553283 -1.2592844 -378.35372 0 1365100 -378.35373 -378.35373 -1.3468982 -3.299305 -2.3866398 1.6452501 -378.35373 0 1365200 -378.35373 -378.35373 -1.2470002 -1.5452782 -2.12391 -0.071812531 -378.35373 0 1365300 -378.35373 -378.35373 -0.0061257338 0.0039690856 -0.010768962 -0.011577325 -378.35373 0 1365400 -378.35373 -378.35373 0.0014240855 6.5828521e-05 0.0036762809 0.00053014697 -378.35373 0 1365419 -378.35373 -378.35373 -0.00021778882 -0.00028938061 -0.00013760517 -0.00022638067 -378.35373 0 Loop time of 4.75034 on 1 procs for 535 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 = -378.352939848 -378.353728345 -378.353728345 Force two-norm initial, final = 0.493659 5.00328e-07 Force max component initial, final = 0.466353 2.55879e-07 Final line search alpha, max atom move = 1 2.55879e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8411 | 3.8411 | 3.8411 | 0.0 | 80.86 Neigh | 0.28937 | 0.28937 | 0.28937 | 0.0 | 6.09 Comm | 0.17652 | 0.17652 | 0.17652 | 0.0 | 3.72 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.017385 | 0.017385 | 0.017385 | 0.0 | 0.37 Other | | 0.4257 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1365419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365419 -378.42209 -378.42209 -228.65113 179.47525 -104.13389 -761.29475 -378.42209 0 1365500 -378.42363 -378.42363 -10.701135 1.6484535 -23.816353 -9.9355066 -378.42363 0 1365600 -378.42366 -378.42366 0.27273982 -0.57330199 0.74474609 0.64677536 -378.42366 0 1365700 -378.42366 -378.42366 0.0033511971 0.72978564 -0.45535785 -0.26437419 -378.42366 0 1365780 -378.42366 -378.42366 -8.3978106e-05 -0.0051509703 0.0052404765 -0.00034144053 -378.42366 0 Loop time of 3.46076 on 1 procs for 361 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 = -378.42208594 -378.423663228 -378.423663228 Force two-norm initial, final = 0.724202 7.48704e-06 Force max component initial, final = 0.673188 4.63333e-06 Final line search alpha, max atom move = 1 4.63333e-06 Iterations, force evaluations = 361 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7974 | 2.7974 | 2.7974 | 0.0 | 80.83 Neigh | 0.39687 | 0.39687 | 0.39687 | 0.0 | 11.47 Comm | 0.091264 | 0.091264 | 0.091264 | 0.0 | 2.64 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.017068 | 0.017068 | 0.017068 | 0.0 | 0.49 Other | | 0.1581 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 1365780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365780 -378.51381 -378.51381 -200.38644 246.67441 49.070106 -896.90385 -378.51381 0 1365800 -378.51577 -378.51577 308.2764 391.4986 258.82255 274.50806 -378.51577 0 1365900 -378.51624 -378.51624 26.964657 32.274793 5.1880967 43.431083 -378.51624 0 1366000 -378.51627 -378.51627 -0.37330117 -0.61533345 -0.52680985 0.022239801 -378.51627 0 1366100 -378.51627 -378.51627 -0.83690004 1.1017252 -1.4183566 -2.1940688 -378.51627 0 1366200 -378.51627 -378.51627 -0.24153852 -0.40414856 -0.30669737 -0.013769627 -378.51627 0 1366300 -378.51627 -378.51627 -0.00076181706 -0.0012201333 -9.4871708e-05 -0.00097044621 -378.51627 0 1366400 -378.51627 -378.51627 -6.9601062e-06 -4.7714416e-06 -1.0823651e-05 -5.2852258e-06 -378.51627 0 1366500 -378.51627 -378.51627 6.8805715e-09 1.3797638e-07 -9.9077547e-08 -1.8257116e-08 -378.51627 0 1366600 -378.51627 -378.51627 4.8664664e-09 5.2022216e-09 7.1468095e-09 2.2503682e-09 -378.51627 0 1366619 -378.51627 -378.51627 -1.3109901e-08 -1.8406596e-09 -2.7085373e-08 -1.0403671e-08 -378.51627 0 Loop time of 7.65139 on 1 procs for 839 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.513806813 -378.516266963 -378.516266963 Force two-norm initial, final = 0.858903 2.60986e-11 Force max component initial, final = 0.792933 2.3941e-11 Final line search alpha, max atom move = 1 2.3941e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9515 | 5.9515 | 5.9515 | 0.0 | 77.78 Neigh | 0.55278 | 0.55278 | 0.55278 | 0.0 | 7.22 Comm | 0.25096 | 0.25096 | 0.25096 | 0.0 | 3.28 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Modify | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.24 Other | | 0.8776 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 124 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 : 1366619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366619 -378.62665 -378.62665 -240.41322 301.15792 53.91024 -1076.3078 -378.62665 0 1366700 -378.63002 -378.63002 -134.46843 -141.72568 -232.96438 -28.71525 -378.63002 0 1366800 -378.63015 -378.63015 0.67481401 -3.6309571 2.1815833 3.4738158 -378.63015 0 1366900 -378.63015 -378.63015 -0.41637548 -0.82636539 -1.9279186 1.5051576 -378.63015 0 1367000 -378.63015 -378.63015 0.22874179 -2.409205 2.7182159 0.37721446 -378.63015 0 1367100 -378.63015 -378.63015 0.012725543 -0.024711803 0.006864263 0.05602417 -378.63015 0 1367161 -378.63015 -378.63015 -0.016075571 -0.024288312 -0.005715269 -0.01822313 -378.63015 0 Loop time of 5.12288 on 1 procs for 542 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 = -378.626653529 -378.630153207 -378.630153207 Force two-norm initial, final = 1.03157 2.76253e-05 Force max component initial, final = 0.951313 2.14598e-05 Final line search alpha, max atom move = 1 2.14598e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1487 | 4.1487 | 4.1487 | 0.0 | 80.98 Neigh | 0.57146 | 0.57146 | 0.57146 | 0.0 | 11.16 Comm | 0.086721 | 0.086721 | 0.086721 | 0.0 | 1.69 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.02 Other | | 0.3146 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367161 -378.75624 -378.75624 -222.35586 415.9525 69.325367 -1152.3455 -378.75624 0 1367200 -378.76022 -378.76022 210.362 224.57711 239.66593 166.84295 -378.76022 0 1367300 -378.76056 -378.76056 4.3295302 3.1525382 3.4504611 6.3855913 -378.76056 0 1367400 -378.76057 -378.76057 -2.282644 -1.9381628 -4.2761307 -0.63363842 -378.76057 0 1367500 -378.76057 -378.76057 -0.70112936 -0.61430826 -3.4487261 1.9596463 -378.76057 0 1367600 -378.76057 -378.76057 0.25249074 0.16146258 0.075513245 0.52049641 -378.76057 0 1367700 -378.76057 -378.76057 -0.028945175 -0.037505835 0.10327072 -0.15260041 -378.76057 0 1367800 -378.76057 -378.76057 0.017879802 0.073128417 -0.087171224 0.067682212 -378.76057 0 1367900 -378.76057 -378.76057 4.1441233e-05 0.00088672628 0.0010248248 -0.0017872273 -378.76057 0 1367978 -378.76057 -378.76057 2.9254228e-06 -0.00011526547 8.4513044e-05 3.9528697e-05 -378.76057 0 Loop time of 7.66117 on 1 procs for 817 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 = -378.756236608 -378.760567889 -378.760567889 Force two-norm initial, final = 1.13308 1.38154e-07 Force max component initial, final = 1.01828 1.01813e-07 Final line search alpha, max atom move = 1 1.01813e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0226 | 6.0226 | 6.0226 | 0.0 | 78.61 Neigh | 0.70346 | 0.70346 | 0.70346 | 0.0 | 9.18 Comm | 0.30605 | 0.30605 | 0.30605 | 0.0 | 3.99 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.018986 | 0.018986 | 0.018986 | 0.0 | 0.25 Other | | 0.6097 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 139 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 : 1367978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367978 -378.89771 -378.89771 -289.61678 413.36015 15.492161 -1297.7026 -378.89771 0 1368000 -378.9021 -378.9021 -293.11141 -283.50657 -279.21593 -316.61171 -378.9021 0 1368100 -378.90306 -378.90306 12.351701 14.557949 16.135833 6.3613209 -378.90306 0 1368200 -378.90308 -378.90308 -1.038678 -0.88725197 -1.6390423 -0.58973974 -378.90308 0 1368300 -378.90308 -378.90308 0.079127025 0.15271031 0.038503017 0.046167747 -378.90308 0 1368355 -378.90308 -378.90308 -0.00081272956 0.00097212285 0.0072545357 -0.010664847 -378.90308 0 Loop time of 3.79002 on 1 procs for 377 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 = -378.897707615 -378.903079794 -378.903079794 Force two-norm initial, final = 1.25585 2.28293e-05 Force max component initial, final = 1.14646 9.42328e-06 Final line search alpha, max atom move = 1 9.42328e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8517 | 2.8517 | 2.8517 | 0.0 | 75.24 Neigh | 0.5013 | 0.5013 | 0.5013 | 0.0 | 13.23 Comm | 0.079237 | 0.079237 | 0.079237 | 0.0 | 2.09 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.02 Other | | 0.3567 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368355 -379.04446 -379.04446 -270.68027 458.74039 45.581178 -1316.3624 -379.04446 0 1368400 -379.04976 -379.04976 -83.932966 -132.64195 -8.2208528 -110.9361 -379.04976 0 1368500 -379.05013 -379.05013 44.676661 6.3979178 20.874539 106.75753 -379.05013 0 1368600 -379.05017 -379.05017 1.2721946 -3.069427 5.1612331 1.7247778 -379.05017 0 1368700 -379.05017 -379.05017 -0.7893344 -5.0838035 5.1429773 -2.4271771 -379.05017 0 1368800 -379.05017 -379.05017 -0.0028569135 -0.032145781 -0.059425853 0.083000893 -379.05017 0 1368900 -379.05017 -379.05017 -0.0046162718 -0.0061837347 -0.0031643283 -0.0045007524 -379.05017 0 1369000 -379.05017 -379.05017 3.15142e-05 0.00012565274 2.9415004e-05 -6.0525144e-05 -379.05017 0 1369036 -379.05017 -379.05017 0.001002131 0.00032618419 0.0014375735 0.0012426355 -379.05017 0 Loop time of 7.21256 on 1 procs for 681 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 = -379.044464612 -379.050171167 -379.050171167 Force two-norm initial, final = 1.28586 1.7181e-06 Force max component initial, final = 1.16262 1.26944e-06 Final line search alpha, max atom move = 1 1.26944e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0541 | 5.0541 | 5.0541 | 0.0 | 70.07 Neigh | 1.3043 | 1.3043 | 1.3043 | 0.0 | 18.08 Comm | 0.32059 | 0.32059 | 0.32059 | 0.0 | 4.44 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.02 Other | | 0.5317 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 293 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369036 -379.18891 -379.18891 -310.07576 397.0547 7.152351 -1334.4343 -379.18891 0 1369100 -379.19448 -379.19448 1.593677 -145.16319 -88.94223 238.88645 -379.19448 0 1369200 -379.1947 -379.1947 -12.13454 4.9292515 -17.832818 -23.500055 -379.1947 0 1369300 -379.19471 -379.19471 0.23325582 0.79983464 1.1991011 -1.2991683 -379.19471 0 1369400 -379.19471 -379.19471 -0.017129215 -0.095238779 -0.14600599 0.18985713 -379.19471 0 1369500 -379.19471 -379.19471 -0.026201409 -0.017449504 -0.031929944 -0.029224778 -379.19471 0 1369593 -379.19471 -379.19471 0.0001293526 0.00022038044 7.242118e-05 9.5256197e-05 -379.19471 0 Loop time of 5.5788 on 1 procs for 557 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.188912686 -379.194712071 -379.194712071 Force two-norm initial, final = 1.28256 3.8133e-07 Force max component initial, final = 1.17828 1.94489e-07 Final line search alpha, max atom move = 1 1.94489e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1188 | 4.1188 | 4.1188 | 0.0 | 73.83 Neigh | 0.76458 | 0.76458 | 0.76458 | 0.0 | 13.71 Comm | 0.19607 | 0.19607 | 0.19607 | 0.0 | 3.51 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.02 Other | | 0.4978 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369593 -379.32287 -379.32287 -287.3764 313.31593 46.350673 -1221.7958 -379.32287 0 1369600 -379.32607 -379.32607 -214.85146 -160.89381 -161.85197 -321.80861 -379.32607 0 1369700 -379.32791 -379.32791 -77.238323 -140.58949 -138.41475 47.289274 -379.32791 0 1369800 -379.32803 -379.32803 -1.0461902 0.85100463 0.85389152 -4.8434667 -379.32803 0 1369900 -379.32803 -379.32803 1.9587169 1.3581427 -0.32345457 4.8414626 -379.32803 0 1370000 -379.32803 -379.32803 -0.022136029 -0.025849399 -0.086575905 0.046017216 -379.32803 0 1370100 -379.32803 -379.32803 -0.0056224535 0.005527926 -0.0015938766 -0.02080141 -379.32803 0 1370200 -379.32803 -379.32803 -0.0021355068 -0.020684824 -0.0019162635 0.016194567 -379.32803 0 1370300 -379.32803 -379.32803 -0.00011276113 0.0016466514 -0.0018396263 -0.00014530841 -379.32803 0 1370340 -379.32803 -379.32803 -9.8671625e-05 0.00092905127 0.0011669321 -0.0023919983 -379.32803 0 Loop time of 7.34905 on 1 procs for 747 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.322866121 -379.328033522 -379.328033522 Force two-norm initial, final = 1.16421 3.20981e-06 Force max component initial, final = 1.07852 2.11191e-06 Final line search alpha, max atom move = 1 2.11191e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6213 | 5.6213 | 5.6213 | 0.0 | 76.49 Neigh | 0.86841 | 0.86841 | 0.86841 | 0.0 | 11.82 Comm | 0.27297 | 0.27297 | 0.27297 | 0.0 | 3.71 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.52 Other | | 0.5476 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 194 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370340 -379.43671 -379.43671 -200.55689 209.45571 166.59475 -977.72113 -379.43671 0 1370400 -379.4401 -379.4401 -88.404046 -74.414963 -103.69721 -87.099964 -379.4401 0 1370500 -379.44033 -379.44033 48.629071 68.372835 58.958945 18.555434 -379.44033 0 1370600 -379.44039 -379.44039 10.386933 5.39183 7.7096389 18.059329 -379.44039 0 1370700 -379.44039 -379.44039 0.44573585 2.723509 -0.082479219 -1.3038222 -379.44039 0 1370800 -379.44039 -379.44039 0.081246989 0.10938107 0.098020827 0.036339068 -379.44039 0 1370900 -379.44039 -379.44039 0.0025223665 0.014105223 0.018668359 -0.025206482 -379.44039 0 1370967 -379.44039 -379.44039 -0.0001190282 -8.1799591e-05 -0.00093080041 0.0006555154 -379.44039 0 Loop time of 6.76338 on 1 procs for 627 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 = -379.436705097 -379.440391959 -379.440391959 Force two-norm initial, final = 0.938436 2.67542e-06 Force max component initial, final = 0.862806 8.21193e-07 Final line search alpha, max atom move = 1 8.21193e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5059 | 4.5059 | 4.5059 | 0.0 | 66.62 Neigh | 1.3618 | 1.3618 | 1.3618 | 0.0 | 20.13 Comm | 0.3203 | 0.3203 | 0.3203 | 0.0 | 4.74 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.26 Other | | 0.5575 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 298 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370967 -379.52069 -379.52069 -145.54211 61.310384 222.22073 -720.15745 -379.52069 0 1371000 -379.52229 -379.52229 105.51034 66.616843 17.407601 232.50659 -379.52229 0 1371100 -379.52257 -379.52257 29.256898 50.380451 38.479675 -1.0894311 -379.52257 0 1371200 -379.52258 -379.52258 -2.8773493 -5.1168389 -1.5432004 -1.9720087 -379.52258 0 1371300 -379.52259 -379.52259 -0.7905691 -0.41161591 -0.77234276 -1.1877486 -379.52259 0 1371400 -379.52259 -379.52259 0.22757883 0.07991414 0.30250864 0.30031369 -379.52259 0 1371500 -379.52259 -379.52259 0.0021108996 0.014013631 -0.003986418 -0.0036945146 -379.52259 0 1371600 -379.52259 -379.52259 0.0017374804 0.0029320565 8.7315128e-05 0.0021930696 -379.52259 0 1371700 -379.52259 -379.52259 -0.00024411351 -0.0004821205 -0.00016927274 -8.0947305e-05 -379.52259 0 1371707 -379.52259 -379.52259 1.5434851e-06 1.1666966e-05 -9.9787986e-06 2.9422876e-06 -379.52259 0 Loop time of 7.12489 on 1 procs for 740 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 = -379.520689067 -379.522585404 -379.522585404 Force two-norm initial, final = 0.700192 9.7851e-08 Force max component initial, final = 0.63537 1.76496e-08 Final line search alpha, max atom move = 1 1.76496e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.342 | 5.342 | 5.342 | 0.0 | 74.98 Neigh | 0.73435 | 0.73435 | 0.73435 | 0.0 | 10.31 Comm | 0.30255 | 0.30255 | 0.30255 | 0.0 | 4.25 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.02 Other | | 0.7441 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 178 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371707 -379.56868 -379.56868 -34.5028 19.74677 275.08368 -398.33885 -379.56868 0 1371800 -379.56929 -379.56929 -14.750985 -19.552519 -17.698796 -7.0016399 -379.56929 0 1371900 -379.56931 -379.56931 -0.98061203 -1.7818795 0.81418467 -1.9741413 -379.56931 0 1372000 -379.56931 -379.56931 -0.39190501 -2.6841747 0.5442122 0.9642475 -379.56931 0 1372100 -379.56931 -379.56931 -2.0489898 -0.025662873 -4.5123586 -1.6089478 -379.56931 0 1372200 -379.56931 -379.56931 0.002705926 -0.015512684 0.01281382 0.010816641 -379.56931 0 1372300 -379.56931 -379.56931 -0.00018929272 0.00011317073 -0.0013877669 0.00070671803 -379.56931 0 1372400 -379.56931 -379.56931 -2.3959694e-06 -2.2718677e-06 -5.6242255e-07 -4.353618e-06 -379.56931 0 1372500 -379.56931 -379.56931 7.2721575e-10 3.593725e-08 -2.9789003e-08 -3.9666001e-09 -379.56931 0 1372567 -379.56931 -379.56931 6.837002e-09 9.619265e-09 5.8583673e-09 5.0333738e-09 -379.56931 0 Loop time of 7.805 on 1 procs for 860 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 = -379.568684717 -379.56931195 -379.56931195 Force two-norm initial, final = 0.44447 1.64614e-11 Force max component initial, final = 0.351398 8.48537e-12 Final line search alpha, max atom move = 1 8.48537e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4079 | 6.4079 | 6.4079 | 0.0 | 82.10 Neigh | 0.38026 | 0.38026 | 0.38026 | 0.0 | 4.87 Comm | 0.38145 | 0.38145 | 0.38145 | 0.0 | 4.89 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.23 Other | | 0.6169 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 101 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 : 1372567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372567 -379.58055 -379.58055 -67.888974 -316.3911 221.03686 -108.31268 -379.58055 0 1372600 -379.58064 -379.58064 -1.7484125 5.5659448 -1.4914471 -9.3197352 -379.58064 0 1372700 -379.58065 -379.58065 0.85383967 0.6437269 2.2487327 -0.33094063 -379.58065 0 1372800 -379.58065 -379.58065 0.094641381 -0.04142055 0.092025979 0.23331871 -379.58065 0 1372887 -379.58065 -379.58065 0.0041196958 0.011770881 0.014322574 -0.013734367 -379.58065 0 Loop time of 2.84131 on 1 procs for 320 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 = -379.580548682 -379.58064832 -379.58064832 Force two-norm initial, final = 0.355916 2.47114e-05 Force max component initial, final = 0.279098 1.2632e-05 Final line search alpha, max atom move = 1 1.2632e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1409 | 2.1409 | 2.1409 | 0.0 | 75.35 Neigh | 0.14022 | 0.14022 | 0.14022 | 0.0 | 4.94 Comm | 0.15108 | 0.15108 | 0.15108 | 0.0 | 5.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.02 Other | | 0.4083 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1372887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372887 -379.55939 -379.55939 59.874653 -473.76504 278.69857 374.69042 -379.55939 0 1372900 -379.55961 -379.55961 0.45960004 70.793889 34.780253 -104.19534 -379.55961 0 1373000 -379.55981 -379.55981 -15.579872 -28.143399 -28.277103 9.680886 -379.55981 0 1373100 -379.55983 -379.55983 -1.7999366 -4.2247539 -3.6588461 2.4837904 -379.55983 0 1373200 -379.55983 -379.55983 0.27008781 0.27730337 -0.033550726 0.5665108 -379.55983 0 1373300 -379.55983 -379.55983 0.14212448 0.0019636821 0.073691584 0.35071818 -379.55983 0 1373393 -379.55983 -379.55983 0.017531136 0.020902557 -0.019104529 0.050795381 -379.55983 0 Loop time of 5.18378 on 1 procs for 506 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 = -379.559393875 -379.559830678 -379.559830678 Force two-norm initial, final = 0.590987 6.64596e-05 Force max component initial, final = 0.417901 4.48015e-05 Final line search alpha, max atom move = 1 4.48015e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9142 | 3.9142 | 3.9142 | 0.0 | 75.51 Neigh | 0.6686 | 0.6686 | 0.6686 | 0.0 | 12.90 Comm | 0.13827 | 0.13827 | 0.13827 | 0.0 | 2.67 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.02 Other | | 0.4614 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 180 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373393 -379.50995 -379.50995 183.6723 -445.04971 364.14241 631.9242 -379.50995 0 1373400 -379.51061 -379.51061 110.63014 303.94724 -8.096655 36.039829 -379.51061 0 1373500 -379.51109 -379.51109 12.0727 13.032164 12.025138 11.160799 -379.51109 0 1373600 -379.51112 -379.51112 -2.7918014 -2.1654063 -2.7634038 -3.4465941 -379.51112 0 1373700 -379.51112 -379.51112 0.74217215 0.9398817 0.28548406 1.0011507 -379.51112 0 1373800 -379.51112 -379.51112 0.0021223352 -0.025428898 0.02152822 0.010267684 -379.51112 0 1373815 -379.51112 -379.51112 -0.014764664 -0.013445471 -0.016995754 -0.013852768 -379.51112 0 Loop time of 4.34142 on 1 procs for 422 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 = -379.509950203 -379.511124148 -379.511124148 Force two-norm initial, final = 0.767191 2.30377e-05 Force max component initial, final = 0.557437 1.49919e-05 Final line search alpha, max atom move = 1 1.49919e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.332 | 3.332 | 3.332 | 0.0 | 76.75 Neigh | 0.67464 | 0.67464 | 0.67464 | 0.0 | 15.54 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 3.06 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.39 Other | | 0.1845 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 158 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 : 1373815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373815 -379.4424 -379.4424 122.49261 -486.97938 363.47897 490.97825 -379.4424 0 1373900 -379.44371 -379.44371 1.5312241 9.7075339 -10.216604 5.1027419 -379.44371 0 1374000 -379.44373 -379.44373 -1.6750471 -2.0870568 2.0529487 -4.9910332 -379.44373 0 1374100 -379.44373 -379.44373 2.5068077 2.4138203 4.523116 0.58348664 -379.44373 0 1374200 -379.44373 -379.44373 0.37896875 0.44586761 0.91466508 -0.22362645 -379.44373 0 1374300 -379.44374 -379.44374 0.057980898 0.54009167 0.011686787 -0.37783577 -379.44374 0 1374400 -379.44374 -379.44374 0.72144 0.81401907 1.1057249 0.24457598 -379.44374 0 1374500 -379.44374 -379.44374 0.74966657 1.1917651 0.27939144 0.77784321 -379.44374 0 1374600 -379.44374 -379.44374 0.028253979 0.23365888 0.079303684 -0.22820063 -379.44374 0 1374700 -379.44374 -379.44374 -0.0072560888 -0.017152029 -0.012420717 0.0078044794 -379.44374 0 1374800 -379.44374 -379.44374 -5.5083247e-05 -6.0262225e-05 -6.0326098e-05 -4.4661418e-05 -379.44374 0 1374900 -379.44374 -379.44374 -2.5563972e-06 -2.5871505e-06 -2.5596292e-06 -2.5224119e-06 -379.44374 0 1374914 -379.44374 -379.44374 8.515877e-07 -5.0572875e-06 3.2619416e-06 4.350109e-06 -379.44374 0 Loop time of 9.83696 on 1 procs for 1099 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 = -379.442399204 -379.443735327 -379.443735327 Force two-norm initial, final = 0.713209 6.58292e-09 Force max component initial, final = 0.433174 4.46352e-09 Final line search alpha, max atom move = 1 4.46352e-09 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3767 | 8.3767 | 8.3767 | 0.0 | 85.16 Neigh | 0.52604 | 0.52604 | 0.52604 | 0.0 | 5.35 Comm | 0.24627 | 0.24627 | 0.24627 | 0.0 | 2.50 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.002331 | 0.002331 | 0.002331 | 0.0 | 0.02 Other | | 0.6851 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 1374914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374914 -379.51017 -379.51017 -121.69537 14.361378 208.1051 -587.5526 -379.51017 0 1375000 -379.51138 -379.51138 -35.671903 -22.225103 -19.986155 -64.804451 -379.51138 0 1375100 -379.51142 -379.51142 -11.309534 -9.2922643 -9.1441017 -15.492237 -379.51142 0 1375200 -379.51143 -379.51143 0.50463828 0.82912161 0.51102365 0.17376958 -379.51143 0 1375300 -379.51143 -379.51143 -0.005358788 -0.018212458 0.010200694 -0.0080645993 -379.51143 0 1375400 -379.51143 -379.51143 -1.127749e-05 2.0505602e-05 -3.570747e-05 -1.8630602e-05 -379.51143 0 1375500 -379.51143 -379.51143 -1.5479551e-06 -1.6271371e-06 -1.378846e-06 -1.6378821e-06 -379.51143 0 1375542 -379.51143 -379.51143 4.016606e-08 -4.1126871e-07 6.2097643e-07 -8.920954e-08 -379.51143 0 Loop time of 6.53455 on 1 procs for 628 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 = -379.510173727 -379.511428252 -379.511428252 Force two-norm initial, final = 0.576757 6.66296e-10 Force max component initial, final = 0.518438 5.47811e-10 Final line search alpha, max atom move = 1 5.47811e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5641 | 4.5641 | 4.5641 | 0.0 | 69.85 Neigh | 1.0216 | 1.0216 | 1.0216 | 0.0 | 15.63 Comm | 0.35628 | 0.35628 | 0.35628 | 0.0 | 5.45 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.02 Other | | 0.591 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 238 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375542 -379.44005 -379.44005 128.18903 -642.28151 388.92997 637.91863 -379.44005 0 1375600 -379.44154 -379.44154 -4.196841 -50.813783 29.016189 9.2070712 -379.44154 0 1375700 -379.44159 -379.44159 0.73457176 3.428624 -2.3142111 1.0893024 -379.44159 0 1375800 -379.44159 -379.44159 0.93783738 -1.3127747 2.3932183 1.7330685 -379.44159 0 1375900 -379.44159 -379.44159 0.00090105809 0.002102071 0.0089902764 -0.0083891731 -379.44159 0 1375925 -379.44159 -379.44159 0.0025385232 -0.016029327 0.024483654 -0.0008387573 -379.44159 0 Loop time of 3.70964 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 = -379.440054169 -379.441587757 -379.441587757 Force two-norm initial, final = 0.889479 2.62096e-05 Force max component initial, final = 0.566672 2.1599e-05 Final line search alpha, max atom move = 1 2.1599e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.825 | 2.825 | 2.825 | 0.0 | 76.15 Neigh | 0.36605 | 0.36605 | 0.36605 | 0.0 | 9.87 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 3.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.018373 | 0.018373 | 0.018373 | 0.0 | 0.50 Other | | 0.359 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1375925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375925 -379.36481 -379.36481 69.6113 -631.78466 349.46138 491.15718 -379.36481 0 1376000 -379.36637 -379.36637 0.18350702 -49.546431 35.219211 14.877741 -379.36637 0 1376100 -379.36647 -379.36647 -1.9631462 -1.7334251 -1.7602643 -2.3957491 -379.36647 0 1376200 -379.36649 -379.36649 -1.8837077 -2.9920609 1.3223053 -3.9813676 -379.36649 0 1376300 -379.36649 -379.36649 -1.3621261 0.045274414 0.44466905 -4.5763218 -379.36649 0 1376400 -379.36649 -379.36649 -0.099215779 -1.253592 0.85407699 0.10186766 -379.36649 0 1376500 -379.36649 -379.36649 -0.16056785 -0.38934023 -0.21745109 0.12508779 -379.36649 0 1376600 -379.36649 -379.36649 0.2298832 0.22748289 0.078846406 0.38332029 -379.36649 0 1376700 -379.36649 -379.36649 -0.0006897247 -0.00075563392 -0.0032470454 0.0019335052 -379.36649 0 1376752 -379.36649 -379.36649 -0.00041123026 -0.0027951354 -0.0017445258 0.0033059704 -379.36649 0 Loop time of 7.70874 on 1 procs for 827 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364806218 -379.366494155 -379.366494155 Force two-norm initial, final = 0.794454 4.17411e-06 Force max component initial, final = 0.557468 2.91674e-06 Final line search alpha, max atom move = 1 2.91674e-06 Iterations, force evaluations = 827 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1532 | 6.1532 | 6.1532 | 0.0 | 79.82 Neigh | 0.61576 | 0.61576 | 0.61576 | 0.0 | 7.99 Comm | 0.25357 | 0.25357 | 0.25357 | 0.0 | 3.29 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0019352 | 0.0019352 | 0.0019352 | 0.0 | 0.03 Other | | 0.6839 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 112 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376752 -379.29265 -379.29265 137.5289 -543.48048 305.25187 650.81531 -379.29265 0 1376800 -379.29434 -379.29434 49.547939 -59.164541 173.55984 34.248513 -379.29434 0 1376900 -379.29446 -379.29446 3.3823773 2.4256733 4.2397563 3.4817022 -379.29446 0 1377000 -379.29447 -379.29447 -0.30877131 -2.7425141 -3.669582 5.4857821 -379.29447 0 1377100 -379.29447 -379.29447 -0.0043034985 -0.45872396 -0.93239271 1.3782062 -379.29447 0 1377200 -379.29447 -379.29447 -0.39816977 -0.4128977 -0.29494292 -0.48666869 -379.29447 0 1377300 -379.29447 -379.29447 -0.16283022 -0.080983634 -0.19647502 -0.21103201 -379.29447 0 1377400 -379.29447 -379.29447 -0.021640937 -0.041723886 0.033723564 -0.056922488 -379.29447 0 1377500 -379.29447 -379.29447 -0.032271292 0.085206903 -0.11092143 -0.071099348 -379.29447 0 1377600 -379.29447 -379.29447 -8.6088806e-05 -0.00026163986 0.00043836423 -0.00043499079 -379.29447 0 1377700 -379.29447 -379.29447 -1.6178404e-07 -2.6663771e-07 -2.0168019e-07 -1.7034221e-08 -379.29447 0 1377775 -379.29447 -379.29447 3.1446146e-09 -4.5069691e-10 5.5044052e-09 4.3801354e-09 -379.29447 0 Loop time of 9.11121 on 1 procs for 1023 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 = -379.292654006 -379.294473123 -379.294473123 Force two-norm initial, final = 0.817607 1.36067e-11 Force max component initial, final = 0.574327 4.85755e-12 Final line search alpha, max atom move = 1 4.85755e-12 Iterations, force evaluations = 1023 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2868 | 7.2868 | 7.2868 | 0.0 | 79.98 Neigh | 0.45156 | 0.45156 | 0.45156 | 0.0 | 4.96 Comm | 0.36475 | 0.36475 | 0.36475 | 0.0 | 4.00 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.20 Other | | 0.989 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377775 -379.23093 -379.23093 119.4146 -395.08902 188.57416 564.75865 -379.23093 0 1377800 -379.23184 -379.23184 67.942646 -50.520989 -50.141116 304.49004 -379.23184 0 1377900 -379.23201 -379.23201 0.10763478 -1.9585227 -0.10264253 2.3840696 -379.23201 0 1378000 -379.23201 -379.23201 0.82098109 0.40124916 0.22981486 1.8318793 -379.23201 0 1378100 -379.23201 -379.23201 0.16429872 0.051515117 0.29343556 0.14794548 -379.23201 0 1378200 -379.23201 -379.23201 0.0099657097 0.058290808 -0.058626401 0.030232722 -379.23201 0 1378300 -379.23201 -379.23201 0.0046930691 0.0082353736 0.002574258 0.0032695756 -379.23201 0 1378398 -379.23201 -379.23201 0.00012274139 0.0009076434 -0.00075112651 0.00021170728 -379.23201 0 Loop time of 5.67497 on 1 procs for 623 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 = -379.230928352 -379.232010607 -379.232010607 Force two-norm initial, final = 0.651506 1.2093e-06 Force max component initial, final = 0.498468 8.0133e-07 Final line search alpha, max atom move = 1 8.0133e-07 Iterations, force evaluations = 623 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6706 | 4.6706 | 4.6706 | 0.0 | 82.30 Neigh | 0.23877 | 0.23877 | 0.23877 | 0.0 | 4.21 Comm | 0.28988 | 0.28988 | 0.28988 | 0.0 | 5.11 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.02 Other | | 0.474 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1378398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378398 -379.18344 -379.18344 91.54974 -342.75449 178.74502 438.65869 -379.18344 0 1378400 -379.18352 -379.18352 166.90222 277.91786 115.13534 107.65346 -379.18352 0 1378500 -379.18409 -379.18409 -3.1093982 -2.3495046 -5.3998613 -1.5788288 -379.18409 0 1378600 -379.18409 -379.18409 -0.049172181 -0.35096746 0.15115549 0.052295435 -379.18409 0 1378700 -379.18409 -379.18409 -0.020776689 -0.11821482 0.15852072 -0.10263597 -379.18409 0 1378800 -379.18409 -379.18409 9.0642144e-05 -0.0004344732 0.0011043658 -0.00039796618 -379.18409 0 1378900 -379.18409 -379.18409 4.6585709e-05 4.5050762e-05 4.8885261e-05 4.5821105e-05 -379.18409 0 1379000 -379.18409 -379.18409 4.3121994e-08 3.192005e-08 3.1432849e-08 6.6013084e-08 -379.18409 0 1379003 -379.18409 -379.18409 -2.1386779e-08 -1.2388678e-08 -2.7332711e-08 -2.4438949e-08 -379.18409 0 Loop time of 5.40646 on 1 procs for 605 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 = -379.183441511 -379.184093514 -379.184093514 Force two-norm initial, final = 0.531208 5.19576e-11 Force max component initial, final = 0.387209 2.41267e-11 Final line search alpha, max atom move = 1 2.41267e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7354 | 4.7354 | 4.7354 | 0.0 | 87.59 Neigh | 0.19114 | 0.19114 | 0.19114 | 0.0 | 3.54 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 2.20 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.017826 | 0.017826 | 0.017826 | 0.0 | 0.33 Other | | 0.3426 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1379003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379003 -379.15195 -379.15195 14.982847 -238.65274 56.421315 227.17996 -379.15195 0 1379100 -379.15218 -379.15218 0.0069905608 -11.679164 -0.97727582 12.677411 -379.15218 0 1379200 -379.15218 -379.15218 3.1546321 9.0818655 2.1617254 -1.7796947 -379.15218 0 1379300 -379.15218 -379.15218 -0.076659242 0.011650433 -0.065571337 -0.17605682 -379.15218 0 1379400 -379.15218 -379.15218 0.15788074 0.25264158 0.127491 0.093509651 -379.15218 0 1379500 -379.15218 -379.15218 0.02295759 0.042360108 0.019583116 0.0069295456 -379.15218 0 1379560 -379.15218 -379.15218 0.0029359748 0.021471488 0.0057976899 -0.018461253 -379.15218 0 Loop time of 4.91219 on 1 procs for 557 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.151947863 -379.152182262 -379.152182262 Force two-norm initial, final = 0.305227 3.10309e-05 Force max component initial, final = 0.210678 1.89568e-05 Final line search alpha, max atom move = 1 1.89568e-05 Iterations, force evaluations = 557 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2386 | 4.2386 | 4.2386 | 0.0 | 86.29 Neigh | 0.15767 | 0.15767 | 0.15767 | 0.0 | 3.21 Comm | 0.098811 | 0.098811 | 0.098811 | 0.0 | 2.01 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.03 Other | | 0.4156 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 1379560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379560 -379.13929 -379.13929 -21.169386 -156.32349 41.22232 51.593012 -379.13929 0 1379600 -379.13933 -379.13933 4.5083692 3.1130196 5.3929382 5.0191499 -379.13933 0 1379700 -379.13934 -379.13934 -0.15685813 0.76245634 1.5893294 -2.8223601 -379.13934 0 1379800 -379.13934 -379.13934 1.3924626 2.4484604 2.2980707 -0.56914345 -379.13934 0 1379900 -379.13934 -379.13934 0.09232254 0.019340455 -0.38389829 0.64152546 -379.13934 0 1380000 -379.13934 -379.13934 -0.0052642325 0.98810268 -0.098895943 -0.90499943 -379.13934 0 1380100 -379.13934 -379.13934 0.022540931 0.0069948714 -0.00047618888 0.06110411 -379.13934 0 1380200 -379.13934 -379.13934 -0.00045999646 -0.00028376722 -0.0006541146 -0.00044210756 -379.13934 0 1380300 -379.13934 -379.13934 1.5464121e-05 2.1170071e-05 6.7566689e-06 1.8465623e-05 -379.13934 0 1380351 -379.13934 -379.13934 3.9982213e-09 7.238693e-09 -1.162515e-08 1.6381121e-08 -379.13934 0 Loop time of 6.90677 on 1 procs for 791 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 = -379.13929116 -379.139339914 -379.139339914 Force two-norm initial, final = 0.153265 3.85288e-11 Force max component initial, final = 0.138002 1.44607e-11 Final line search alpha, max atom move = 1 1.44607e-11 Iterations, force evaluations = 791 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0513 | 6.0513 | 6.0513 | 0.0 | 87.61 Neigh | 0.12029 | 0.12029 | 0.12029 | 0.0 | 1.74 Comm | 0.25042 | 0.25042 | 0.25042 | 0.0 | 3.63 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.03 Other | | 0.4824 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 1380351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380351 -379.14688 -379.14688 -155.43535 -53.319028 -94.178155 -318.80885 -379.14688 0 1380400 -379.14703 -379.14703 1.7813478 -6.6322764 1.658896 10.317424 -379.14703 0 1380500 -379.14706 -379.14706 1.0348503 1.5010281 0.9444784 0.65904433 -379.14706 0 1380600 -379.14706 -379.14706 -0.75296113 0.91068525 -0.44241952 -2.7271491 -379.14706 0 1380700 -379.14706 -379.14706 0.12677213 0.37635891 0.7454848 -0.74152733 -379.14706 0 1380800 -379.14706 -379.14706 -0.33925595 -0.38333259 -0.60118126 -0.03325401 -379.14706 0 1380900 -379.14706 -379.14706 -0.12831194 -0.053026621 -0.12663965 -0.20526955 -379.14706 0 1381000 -379.14706 -379.14706 -0.30833265 -0.62172101 -0.0075133476 -0.2957636 -379.14706 0 1381100 -379.14706 -379.14706 -0.033598525 0.051853526 -0.071108066 -0.081541036 -379.14706 0 1381200 -379.14706 -379.14706 -0.032752347 0.0092401191 -0.047793227 -0.059703932 -379.14706 0 1381300 -379.14706 -379.14706 -0.10330814 -0.1849613 0.05719958 -0.18216268 -379.14706 0 1381400 -379.14706 -379.14706 -0.099747722 -0.14259222 -0.050569359 -0.10608159 -379.14706 0 1381500 -379.14706 -379.14706 0.011602307 0.0021437052 -0.015598759 0.048261973 -379.14706 0 1381528 -379.14706 -379.14706 0.050360647 0.039186053 0.050696513 0.061199376 -379.14706 0 Loop time of 10.5233 on 1 procs for 1177 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 = -379.146884784 -379.147059595 -379.147059595 Force two-norm initial, final = 0.300033 8.77166e-05 Force max component initial, final = 0.28144 5.40248e-05 Final line search alpha, max atom move = 1 5.40248e-05 Iterations, force evaluations = 1177 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.909 | 8.909 | 8.909 | 0.0 | 84.66 Neigh | 0.38731 | 0.38731 | 0.38731 | 0.0 | 3.68 Comm | 0.33347 | 0.33347 | 0.33347 | 0.0 | 3.17 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.035258 | 0.035258 | 0.035258 | 0.0 | 0.34 Other | | 0.8578 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 1381528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381528 -379.17456 -379.17456 -51.227891 200.47802 -97.511302 -256.65039 -379.17456 0 1381600 -379.17478 -379.17478 -2.4972922 3.3527487 6.2649991 -17.109625 -379.17478 0 1381700 -379.17479 -379.17479 -0.13434748 -0.19425374 -0.38726564 0.17847695 -379.17479 0 1381800 -379.17479 -379.17479 -0.060729428 0.0432283 -0.034186892 -0.19122969 -379.17479 0 1381900 -379.17479 -379.17479 0.0051877236 0.0053037033 0.00047342148 0.009786046 -379.17479 0 1382000 -379.17479 -379.17479 0.00019423643 0.00038815557 -0.00023578988 0.00043034359 -379.17479 0 1382001 -379.17479 -379.17479 -0.00051225306 -0.00040015761 -0.00095952241 -0.00017707916 -379.17479 0 Loop time of 4.37672 on 1 procs for 473 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 = -379.174560397 -379.174786149 -379.174786149 Force two-norm initial, final = 0.308899 9.33633e-07 Force max component initial, final = 0.226535 8.46936e-07 Final line search alpha, max atom move = 1 8.46936e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6821 | 3.6821 | 3.6821 | 0.0 | 84.13 Neigh | 0.24201 | 0.24201 | 0.24201 | 0.0 | 5.53 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 3.31 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.03 Other | | 0.3063 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1382001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382001 -379.21891 -379.21891 -152.6281 322.81455 -175.41725 -605.28161 -379.21891 0 1382100 -379.21973 -379.21973 -4.0689272 -4.9189875 -5.8484735 -1.4393204 -379.21973 0 1382200 -379.21975 -379.21975 -1.583791 -2.4493046 -1.1649692 -1.1370993 -379.21975 0 1382300 -379.21975 -379.21975 0.004886125 -0.5612205 -0.33041712 0.906296 -379.21975 0 1382400 -379.21975 -379.21975 -0.093490714 -0.12929274 -0.076810974 -0.074368426 -379.21975 0 1382500 -379.21975 -379.21975 -0.0079705787 -0.0012709988 -0.0033303763 -0.019310361 -379.21975 0 1382517 -379.21975 -379.21975 0.003564219 0.0066411004 0.00097776601 0.0030737905 -379.21975 0 Loop time of 4.88822 on 1 procs for 516 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 = -379.21891354 -379.219746281 -379.219746281 Force two-norm initial, final = 0.637129 7.99957e-06 Force max component initial, final = 0.534234 5.85991e-06 Final line search alpha, max atom move = 1 5.85991e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8892 | 3.8892 | 3.8892 | 0.0 | 79.56 Neigh | 0.37225 | 0.37225 | 0.37225 | 0.0 | 7.62 Comm | 0.29033 | 0.29033 | 0.29033 | 0.0 | 5.94 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.03 Other | | 0.335 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 1382517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382517 -379.27899 -379.27899 -109.82021 385.3166 -170.99252 -543.78472 -379.27899 0 1382600 -379.27998 -379.27998 -11.767575 -5.6373581 10.286803 -39.952172 -379.27998 0 1382700 -379.28 -379.28 4.4706819 10.789888 5.8981692 -3.2760117 -379.28 0 1382800 -379.28 -379.28 -0.54359676 -0.21384651 1.0108463 -2.4277901 -379.28 0 1382900 -379.28 -379.28 -0.087510912 -0.14511845 0.070353403 -0.18776768 -379.28 0 1383000 -379.28 -379.28 0.024571866 0.025570047 0.011708611 0.036436939 -379.28 0 1383011 -379.28 -379.28 -0.0015066025 -0.0067267385 0.03420199 -0.031995059 -379.28 0 Loop time of 4.61136 on 1 procs for 494 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 = -379.278989595 -379.280004155 -379.280004155 Force two-norm initial, final = 0.626771 4.21295e-05 Force max component initial, final = 0.479894 3.01832e-05 Final line search alpha, max atom move = 1 3.01832e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5911 | 3.5911 | 3.5911 | 0.0 | 77.88 Neigh | 0.36232 | 0.36232 | 0.36232 | 0.0 | 7.86 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 2.83 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.02 Other | | 0.5259 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 1383011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383011 -379.35021 -379.35021 -178.07587 456.17726 -301.3516 -689.05327 -379.35021 0 1383100 -379.35173 -379.35173 1.5670435 0.056184042 0.037605651 4.607341 -379.35173 0 1383200 -379.35177 -379.35177 2.678157 3.2349529 2.8692113 1.9303067 -379.35177 0 1383300 -379.35177 -379.35177 1.4385799 0.58428922 1.323167 2.4082834 -379.35177 0 1383400 -379.35177 -379.35177 -0.021775722 0.010130752 0.075303787 -0.1507617 -379.35177 0 1383500 -379.35177 -379.35177 -0.0059260738 0.014516192 -0.0061954284 -0.026098985 -379.35177 0 1383600 -379.35177 -379.35177 -0.0029967991 -0.0030667764 0.0001659786 -0.0060895995 -379.35177 0 1383645 -379.35177 -379.35177 9.7567731e-05 -0.00014792687 0.00095645046 -0.00051582039 -379.35177 0 Loop time of 5.90082 on 1 procs for 634 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 = -379.350207425 -379.351767 -379.351767 Force two-norm initial, final = 0.798186 9.75674e-07 Force max component initial, final = 0.608036 8.43991e-07 Final line search alpha, max atom move = 1 8.43991e-07 Iterations, force evaluations = 634 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8188 | 4.8188 | 4.8188 | 0.0 | 81.66 Neigh | 0.34609 | 0.34609 | 0.34609 | 0.0 | 5.87 Comm | 0.25457 | 0.25457 | 0.25457 | 0.0 | 4.31 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.03 Other | | 0.4796 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1383645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383645 -379.42645 -379.42645 -185.34328 521.82734 -351.0735 -726.78369 -379.42645 0 1383700 -379.42808 -379.42808 49.539265 60.274009 85.142995 3.2007909 -379.42808 0 1383800 -379.4282 -379.4282 4.9984601 62.17693 -16.368581 -30.812968 -379.4282 0 1383900 -379.42823 -379.42823 5.8916661 10.691303 2.4755419 4.508153 -379.42823 0 1384000 -379.42823 -379.42823 -0.0012250106 -0.00450026 -0.0044062492 0.0052314773 -379.42823 0 1384100 -379.42823 -379.42823 0.00030690412 0.0065835112 0.0019974912 -0.0076602901 -379.42823 0 1384163 -379.42823 -379.42823 2.6019099e-05 -0.00016654977 8.3926237e-06 0.00023621444 -379.42823 0 Loop time of 5.52197 on 1 procs for 518 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 = -379.426449396 -379.428230822 -379.428230822 Force two-norm initial, final = 0.870719 2.63089e-07 Force max component initial, final = 0.641235 2.08431e-07 Final line search alpha, max atom move = 1 2.08431e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9782 | 3.9782 | 3.9782 | 0.0 | 72.04 Neigh | 0.8911 | 0.8911 | 0.8911 | 0.0 | 16.14 Comm | 0.22954 | 0.22954 | 0.22954 | 0.0 | 4.16 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.4217 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 213 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384163 -379.50066 -379.50066 -85.536454 682.07577 -349.42614 -589.25899 -379.50066 0 1384200 -379.50202 -379.50202 20.892456 15.176943 -8.8429192 56.343344 -379.50202 0 1384300 -379.50212 -379.50212 15.523776 13.686138 10.20035 22.684839 -379.50212 0 1384400 -379.50212 -379.50212 -2.0081626 -1.0708025 -1.6233136 -3.3303717 -379.50212 0 1384500 -379.50212 -379.50212 0.0025755386 -0.0010236719 0.010926187 -0.0021758993 -379.50212 0 1384600 -379.50212 -379.50212 2.937505e-05 0.00020382138 0.00016965325 -0.00028534948 -379.50212 0 1384700 -379.50212 -379.50212 5.9287306e-09 -1.4290217e-07 3.9458945e-07 -2.3390109e-07 -379.50212 0 1384770 -379.50212 -379.50212 -5.4542439e-09 -3.1915348e-09 6.3765327e-10 -1.380885e-08 -379.50212 0 Loop time of 5.85777 on 1 procs for 607 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 = -379.500658517 -379.502124003 -379.502124003 Force two-norm initial, final = 0.872201 1.40928e-11 Force max component initial, final = 0.601697 1.21833e-11 Final line search alpha, max atom move = 1 1.21833e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5151 | 4.5151 | 4.5151 | 0.0 | 77.08 Neigh | 0.59955 | 0.59955 | 0.59955 | 0.0 | 10.24 Comm | 0.17348 | 0.17348 | 0.17348 | 0.0 | 2.96 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.02 Other | | 0.5681 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 139 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384770 -379.56339 -379.56339 -111.77442 556.63081 -390.69758 -501.25649 -379.56339 0 1384800 -379.5644 -379.5644 -34.416203 -6.0862914 -56.20401 -40.958307 -379.5644 0 1384900 -379.56449 -379.56449 -2.0293641 -3.8118715 -1.8064756 -0.46974531 -379.56449 0 1385000 -379.56449 -379.56449 0.86698318 -0.044619289 1.8472617 0.79830715 -379.56449 0 1385100 -379.56449 -379.56449 -0.10881707 -0.09000451 0.020418511 -0.2568652 -379.56449 0 1385167 -379.56449 -379.56449 1.2738165e-05 -0.00033253255 5.9263789e-05 0.00031148326 -379.56449 0 Loop time of 3.73043 on 1 procs for 397 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 = -379.563391298 -379.564492021 -379.564492021 Force two-norm initial, final = 0.761833 2.20045e-06 Force max component initial, final = 0.490998 4.63182e-07 Final line search alpha, max atom move = 1 4.63182e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.103 | 3.103 | 3.103 | 0.0 | 83.18 Neigh | 0.25543 | 0.25543 | 0.25543 | 0.0 | 6.85 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 3.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Other | | 0.2249 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1385167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385167 -379.6057 -379.6057 -122.2017 491.92214 -439.5646 -418.96264 -379.6057 0 1385200 -379.60631 -379.60631 -18.621727 -6.9228403 -8.5990652 -40.343276 -379.60631 0 1385300 -379.60636 -379.60636 5.8285689 12.03516 11.99483 -6.5442831 -379.60636 0 1385400 -379.60637 -379.60637 -0.48683561 -2.9995453 0.13686025 1.4021783 -379.60637 0 1385500 -379.60637 -379.60637 0.10446161 0.22243031 -0.053213571 0.14416807 -379.60637 0 1385600 -379.60637 -379.60637 -1.9203299e-05 0.00072467471 1.6990639e-05 -0.00079927525 -379.60637 0 1385700 -379.60637 -379.60637 -6.0925116e-09 1.71155e-07 1.0583763e-07 -2.9527016e-07 -379.60637 0 1385800 -379.60637 -379.60637 1.9112933e-08 2.4936879e-08 4.2735723e-08 -1.0333803e-08 -379.60637 0 1385884 -379.60637 -379.60637 2.2625826e-09 2.6955812e-09 1.5403389e-09 2.5518277e-09 -379.60637 0 Loop time of 6.92138 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 = -379.605697365 -379.606372273 -379.606372273 Force two-norm initial, final = 0.698216 4.44614e-12 Force max component initial, final = 0.433879 2.37658e-12 Final line search alpha, max atom move = 1 2.37658e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1635 | 5.1635 | 5.1635 | 0.0 | 74.60 Neigh | 0.69026 | 0.69026 | 0.69026 | 0.0 | 9.97 Comm | 0.26658 | 0.26658 | 0.26658 | 0.0 | 3.85 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.02 Other | | 0.7992 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 166 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 : 1385884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385884 -379.61852 -379.61852 -44.760967 438.79276 -413.27189 -159.80376 -379.61852 0 1385900 -379.6187 -379.6187 22.16159 -4.9574517 -0.12554965 71.567772 -379.6187 0 1386000 -379.61873 -379.61873 -3.6576344 -3.0505775 -4.7262018 -3.1961241 -379.61873 0 1386100 -379.61873 -379.61873 -1.108039 -0.84822292 -1.5905329 -0.88536112 -379.61873 0 1386200 -379.61873 -379.61873 0.74452476 1.482145 0.17101261 0.58041668 -379.61873 0 1386300 -379.61873 -379.61873 -0.002089695 -0.015472208 -0.00055915933 0.0097622825 -379.61873 0 1386323 -379.61873 -379.61873 -0.0010819205 -0.022576161 -0.0021350438 0.021465443 -379.61873 0 Loop time of 4.06013 on 1 procs for 439 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 = -379.618520536 -379.618731817 -379.618731817 Force two-norm initial, final = 0.551882 2.94084e-05 Force max component initial, final = 0.386982 1.99046e-05 Final line search alpha, max atom move = 1 1.99046e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2677 | 3.2677 | 3.2677 | 0.0 | 80.48 Neigh | 0.28289 | 0.28289 | 0.28289 | 0.0 | 6.97 Comm | 0.16405 | 0.16405 | 0.16405 | 0.0 | 4.04 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.02 Other | | 0.3444 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 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 : 1386323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386323 -379.59611 -379.59611 41.556556 305.33163 -376.71774 196.05578 -379.59611 0 1386400 -379.59632 -379.59632 -4.5565363 3.44294 -2.551453 -14.561096 -379.59632 0 1386500 -379.59632 -379.59632 -1.0844373 -0.22283816 -4.1334908 1.1030171 -379.59632 0 1386600 -379.59632 -379.59632 -1.0981202 -2.0586845 -1.522089 0.28641286 -379.59632 0 1386700 -379.59632 -379.59632 -0.043390328 0.11104405 -0.021566837 -0.2196482 -379.59632 0 1386800 -379.59632 -379.59632 -0.0019305981 0.0027832702 0.0017763422 -0.010351407 -379.59632 0 1386900 -379.59632 -379.59632 2.0880934e-07 8.3916134e-07 6.4706013e-07 -8.5979346e-07 -379.59632 0 1387000 -379.59632 -379.59632 5.601611e-08 1.1055188e-07 8.6451705e-08 -2.8955253e-08 -379.59632 0 1387049 -379.59632 -379.59632 -1.1622538e-08 -8.4252302e-09 -1.144026e-08 -1.5002125e-08 -379.59632 0 Loop time of 6.35024 on 1 procs for 726 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 = -379.596110761 -379.596320921 -379.596320921 Force two-norm initial, final = 0.465414 1.84195e-11 Force max component initial, final = 0.332225 1.32298e-11 Final line search alpha, max atom move = 1 1.32298e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.24 | 5.24 | 5.24 | 0.0 | 82.52 Neigh | 0.1796 | 0.1796 | 0.1796 | 0.0 | 2.83 Comm | 0.29012 | 0.29012 | 0.29012 | 0.0 | 4.57 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.02 Other | | 0.6387 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 1387049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387049 -379.53683 -379.53683 178.12439 191.75194 -249.09922 591.72045 -379.53683 0 1387100 -379.53795 -379.53795 -15.416161 3.3988714 4.1248337 -53.772188 -379.53795 0 1387200 -379.53801 -379.53801 7.9802964 4.9401223 0.729351 18.271416 -379.53801 0 1387300 -379.53801 -379.53801 -0.90871325 -1.677637 1.1812933 -2.229796 -379.53801 0 1387400 -379.53801 -379.53801 -0.5181196 -0.30043774 -0.57740251 -0.67651856 -379.53801 0 1387500 -379.53801 -379.53801 -0.28796782 -0.54533674 -0.097302834 -0.22126388 -379.53801 0 1387600 -379.53801 -379.53801 0.045121537 0.016159339 0.081083772 0.038121501 -379.53801 0 1387607 -379.53801 -379.53801 0.00074628474 -0.010219961 -0.0075090698 0.019967885 -379.53801 0 Loop time of 5.1898 on 1 procs for 558 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 = -379.536829245 -379.53800831 -379.53800831 Force two-norm initial, final = 0.613458 3.03935e-05 Force max component initial, final = 0.521851 1.76089e-05 Final line search alpha, max atom move = 1 1.76089e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1254 | 4.1254 | 4.1254 | 0.0 | 79.49 Neigh | 0.49397 | 0.49397 | 0.49397 | 0.0 | 9.52 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 2.91 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.02 Other | | 0.4181 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 1387607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387607 -379.44244 -379.44244 220.18587 31.839565 -279.23806 907.9561 -379.44244 0 1387700 -379.44505 -379.44505 39.684502 49.900883 63.763933 5.3886908 -379.44505 0 1387800 -379.44507 -379.44507 -6.4045913 -9.2759414 -5.4123425 -4.52549 -379.44507 0 1387900 -379.44507 -379.44507 0.077567752 0.086856391 -0.057741804 0.20358867 -379.44507 0 1388000 -379.44507 -379.44507 -0.027484281 -0.013868787 0.024648104 -0.093232161 -379.44507 0 1388100 -379.44507 -379.44507 -0.0061918499 -0.0093364536 -0.014505691 0.0052665945 -379.44507 0 1388200 -379.44507 -379.44507 0.00012013631 4.9056619e-05 0.00033422559 -2.2873295e-05 -379.44507 0 1388300 -379.44507 -379.44507 -7.9720799e-07 2.2177103e-06 -5.4834508e-06 8.7411656e-07 -379.44507 0 1388400 -379.44507 -379.44507 -3.1314344e-08 -5.9683435e-08 -3.2340556e-08 -1.9190406e-09 -379.44507 0 1388500 -379.44507 -379.44507 -1.7280321e-09 -2.4661453e-09 4.0766827e-09 -6.7946337e-09 -379.44507 0 1388501 -379.44507 -379.44507 1.9754853e-09 7.644193e-10 1.6894833e-09 3.4725532e-09 -379.44507 0 Loop time of 8.04675 on 1 procs for 894 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 = -379.442436008 -379.445074992 -379.445074992 Force two-norm initial, final = 0.875879 5.18821e-12 Force max component initial, final = 0.800856 3.0625e-12 Final line search alpha, max atom move = 1 3.0625e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5928 | 6.5928 | 6.5928 | 0.0 | 81.93 Neigh | 0.44251 | 0.44251 | 0.44251 | 0.0 | 5.50 Comm | 0.35187 | 0.35187 | 0.35187 | 0.0 | 4.37 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.02 Other | | 0.6572 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1388501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388501 -379.31807 -379.31807 232.7237 -201.01037 -235.43024 1134.6117 -379.31807 0 1388600 -379.32225 -379.32225 6.6310359 46.249698 -14.151671 -12.204919 -379.32225 0 1388700 -379.32228 -379.32228 -3.068304 -1.1112704 -9.880922 1.7872804 -379.32228 0 1388800 -379.32228 -379.32228 -0.41849493 -0.45623536 -0.46550508 -0.33374436 -379.32228 0 1388900 -379.32228 -379.32228 0.00031118829 0.0043921806 -0.0033434719 -0.0001151439 -379.32228 0 1389000 -379.32228 -379.32228 3.1255273e-05 2.1332784e-05 4.339919e-05 2.9033846e-05 -379.32228 0 1389100 -379.32228 -379.32228 4.3739975e-07 8.2047719e-07 4.7401054e-07 1.771153e-08 -379.32228 0 1389187 -379.32228 -379.32228 3.0494017e-08 -7.109814e-09 6.4788515e-08 3.3803349e-08 -379.32228 0 Loop time of 6.40005 on 1 procs for 686 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 = -379.318067979 -379.322281885 -379.322281885 Force two-norm initial, final = 1.08833 6.5335e-11 Force max component initial, final = 1.00095 5.717e-11 Final line search alpha, max atom move = 1 5.717e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2299 | 5.2299 | 5.2299 | 0.0 | 81.72 Neigh | 0.4808 | 0.4808 | 0.4808 | 0.0 | 7.51 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 2.27 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.03 Other | | 0.5424 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1389187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389187 -379.17276 -379.17276 348.61314 -313.1705 -178.14422 1537.1541 -379.17276 0 1389200 -379.17811 -379.17811 -62.142192 64.494664 -119.64486 -131.27638 -379.17811 0 1389300 -379.17906 -379.17906 -13.069188 -0.69301665 -16.155954 -22.358592 -379.17906 0 1389400 -379.17917 -379.17917 -0.4273736 -11.950897 14.488554 -3.8197777 -379.17917 0 1389500 -379.17917 -379.17917 0.081529388 0.13442399 -0.12948211 0.23964628 -379.17917 0 1389600 -379.17917 -379.17917 0.0097260763 0.019297672 -0.0053183081 0.015198865 -379.17917 0 1389641 -379.17917 -379.17917 -0.0059073705 -0.0057747594 -0.0054546939 -0.0064926582 -379.17917 0 Loop time of 4.57471 on 1 procs for 454 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 = -379.172755856 -379.179168753 -379.179168753 Force two-norm initial, final = 1.44727 1.34825e-05 Force max component initial, final = 1.35633 5.72758e-06 Final line search alpha, max atom move = 1 5.72758e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4738 | 3.4738 | 3.4738 | 0.0 | 75.93 Neigh | 0.55456 | 0.55456 | 0.55456 | 0.0 | 12.12 Comm | 0.18168 | 0.18168 | 0.18168 | 0.0 | 3.97 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.02 Other | | 0.3634 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 132 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 : 1389641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389641 -379.01916 -379.01916 346.80152 -348.66768 -127.7311 1516.8033 -379.01916 0 1389700 -379.02617 -379.02617 22.565547 28.955448 81.891573 -43.15038 -379.02617 0 1389800 -379.02651 -379.02651 -4.4699237 -2.1858019 4.984051 -16.20802 -379.02651 0 1389900 -379.02653 -379.02653 1.254492 8.9653532 -0.18987493 -5.0120024 -379.02653 0 1390000 -379.02653 -379.02653 -0.35185398 -0.18574052 -0.32167213 -0.5481493 -379.02653 0 1390100 -379.02653 -379.02653 0.082087374 0.090284621 0.21700133 -0.061023825 -379.02653 0 1390200 -379.02653 -379.02653 0.043809421 -0.024076307 -0.00019580299 0.15570037 -379.02653 0 1390291 -379.02653 -379.02653 0.035499104 0.039130901 0.054345667 0.013020743 -379.02653 0 Loop time of 6.30654 on 1 procs for 650 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 = -379.019164587 -379.026531677 -379.026531677 Force two-norm initial, final = 1.44067 7.18349e-05 Force max component initial, final = 1.33875 4.79831e-05 Final line search alpha, max atom move = 1 4.79831e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8547 | 4.8547 | 4.8547 | 0.0 | 76.98 Neigh | 0.70373 | 0.70373 | 0.70373 | 0.0 | 11.16 Comm | 0.27762 | 0.27762 | 0.27762 | 0.0 | 4.40 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.28 Other | | 0.4523 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 146 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 : 1390291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390291 -378.86779 -378.86779 345.67783 -406.20407 -88.945252 1532.1828 -378.86779 0 1390300 -378.87322 -378.87322 -39.311092 144.7593 -499.11679 236.42421 -378.87322 0 1390400 -378.87456 -378.87456 76.461556 96.019327 74.22114 59.1442 -378.87456 0 1390500 -378.87466 -378.87466 12.850256 7.7085823 17.518737 13.323448 -378.87466 0 1390600 -378.87466 -378.87466 0.091092456 0.60543924 0.45633916 -0.78850104 -378.87466 0 1390700 -378.87467 -378.87467 -0.22610454 -0.10356571 -0.13714595 -0.43760197 -378.87467 0 1390800 -378.87467 -378.87467 0.005656552 -0.034850954 -0.039901515 0.091722125 -378.87467 0 1390900 -378.87467 -378.87467 0.047448922 0.052712405 0.055618266 0.034016096 -378.87467 0 1391000 -378.87467 -378.87467 0.00058844434 0.00037730012 -5.6287008e-05 0.0014443199 -378.87467 0 1391100 -378.87467 -378.87467 3.6869842e-05 8.3253221e-05 -3.3118397e-06 3.0668145e-05 -378.87467 0 1391200 -378.87467 -378.87467 -4.609714e-09 1.1931794e-08 -1.2957486e-08 -1.280345e-08 -378.87467 0 1391241 -378.87467 -378.87467 -9.9489847e-09 -6.5646744e-09 -1.3804725e-08 -9.4775544e-09 -378.87467 0 Loop time of 8.96792 on 1 procs for 950 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 = -378.867789779 -378.87466541 -378.87466541 Force two-norm initial, final = 1.46393 2.68536e-11 Force max component initial, final = 1.35285 1.21923e-11 Final line search alpha, max atom move = 1 1.21923e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3748 | 7.3748 | 7.3748 | 0.0 | 82.24 Neigh | 0.84739 | 0.84739 | 0.84739 | 0.0 | 9.45 Comm | 0.19772 | 0.19772 | 0.19772 | 0.0 | 2.20 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.19 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.02 Other | | 0.5292 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 1391241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391241 -378.72335 -378.72335 286.75394 -508.20245 -59.953401 1428.4177 -378.72335 0 1391300 -378.72911 -378.72911 -60.552449 1.8627954 -20.16723 -163.35291 -378.72911 0 1391400 -378.72935 -378.72935 -11.130952 -2.3790812 -2.0020917 -29.011684 -378.72935 0 1391500 -378.72937 -378.72937 3.3721353 4.2561046 2.13627 3.7240313 -378.72937 0 1391600 -378.72937 -378.72937 0.041230659 0.038243062 0.26534078 -0.17989187 -378.72937 0 1391700 -378.72937 -378.72937 -0.017428308 0.06825257 -0.055543756 -0.06499374 -378.72937 0 1391800 -378.72937 -378.72937 -0.00015693207 -0.00055115671 0.00066868581 -0.00058832533 -378.72937 0 1391900 -378.72937 -378.72937 -6.6792313e-06 -6.1856277e-05 2.4075473e-05 1.774311e-05 -378.72937 0 1392000 -378.72937 -378.72937 1.8368403e-06 1.6415453e-06 1.5762527e-06 2.292723e-06 -378.72937 0 1392080 -378.72937 -378.72937 -3.6279917e-08 -2.0885991e-07 4.7875109e-08 5.2145047e-08 -378.72937 0 Loop time of 8.83038 on 1 procs for 839 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 = -378.723347555 -378.729367211 -378.729367211 Force two-norm initial, final = 1.39889 1.96898e-10 Force max component initial, final = 1.26166 1.8457e-10 Final line search alpha, max atom move = 1 1.8457e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4444 | 6.4444 | 6.4444 | 0.0 | 72.98 Neigh | 1.4941 | 1.4941 | 1.4941 | 0.0 | 16.92 Comm | 0.35123 | 0.35123 | 0.35123 | 0.0 | 3.98 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.018393 | 0.018393 | 0.018393 | 0.0 | 0.21 Other | | 0.5219 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 335 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392080 -378.59061 -378.59061 313.31878 -377.42463 -27.379767 1344.7607 -378.59061 0 1392100 -378.59498 -378.59498 -87.011217 -30.444803 134.03258 -364.62143 -378.59498 0 1392200 -378.59572 -378.59572 -16.793401 -17.524782 -50.633542 17.778119 -378.59572 0 1392300 -378.5958 -378.5958 2.4505673 2.5751326 1.2069394 3.5696298 -378.5958 0 1392400 -378.5958 -378.5958 2.6044896 3.3894373 1.6330904 2.790941 -378.5958 0 1392500 -378.5958 -378.5958 0.34851804 0.31320323 0.17594767 0.55640321 -378.5958 0 1392600 -378.5958 -378.5958 -0.00012805568 -0.00034373878 0.00087862692 -0.00091905518 -378.5958 0 1392700 -378.5958 -378.5958 0.00071268865 0.0004508469 0.00072300512 0.00096421392 -378.5958 0 1392800 -378.5958 -378.5958 -4.3392184e-07 7.31538e-06 -4.6714728e-06 -3.9456727e-06 -378.5958 0 1392900 -378.5958 -378.5958 -1.5892437e-09 1.0870464e-08 3.4477979e-09 -1.9085993e-08 -378.5958 0 1392915 -378.5958 -378.5958 7.5200538e-09 2.9647694e-08 -9.9765189e-08 9.2677657e-08 -378.5958 0 Loop time of 8.0019 on 1 procs for 835 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 = -378.59061422 -378.59580156 -378.59580156 Force two-norm initial, final = 1.28937 1.24516e-10 Force max component initial, final = 1.18808 8.81615e-11 Final line search alpha, max atom move = 1 8.81615e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.269 | 6.269 | 6.269 | 0.0 | 78.34 Neigh | 0.79507 | 0.79507 | 0.79507 | 0.0 | 9.94 Comm | 0.29296 | 0.29296 | 0.29296 | 0.0 | 3.66 Output | 0.016646 | 0.016646 | 0.016646 | 0.0 | 0.21 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.02 Other | | 0.6264 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 190 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 : 1392915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392915 -378.47467 -378.47467 258.21611 -392.46076 -17.394253 1184.5033 -378.47467 0 1393000 -378.47848 -378.47848 28.161545 106.24128 9.3549942 -31.111635 -378.47848 0 1393100 -378.4786 -378.4786 -14.10511 -4.9112582 -2.1982361 -35.205835 -378.4786 0 1393200 -378.47864 -378.47864 -0.95389222 -0.058839521 -2.1745478 -0.62828936 -378.47864 0 1393300 -378.47865 -378.47865 0.099590227 0.48685281 2.0232569 -2.211339 -378.47865 0 1393400 -378.47865 -378.47865 0.079552788 0.16764411 0.28023344 -0.20921919 -378.47865 0 1393500 -378.47865 -378.47865 -0.0070785801 -0.0024990452 -0.0044392565 -0.014297439 -378.47865 0 1393599 -378.47865 -378.47865 0.0053270185 0.0043190249 0.0030569695 0.0086050611 -378.47865 0 Loop time of 6.69426 on 1 procs for 684 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 = -378.474667794 -378.47864527 -378.47864527 Force two-norm initial, final = 1.14972 1.35011e-05 Force max component initial, final = 1.0468 7.60391e-06 Final line search alpha, max atom move = 1 7.60391e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9449 | 4.9449 | 4.9449 | 0.0 | 73.87 Neigh | 0.72422 | 0.72422 | 0.72422 | 0.0 | 10.82 Comm | 0.31236 | 0.31236 | 0.31236 | 0.0 | 4.67 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.33 Other | | 0.6906 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393599 -378.37906 -378.37906 265.26392 -319.03473 107.10584 1007.7207 -378.37906 0 1393600 -378.3793 -378.3793 -135.97149 -233.52808 -112.33945 -62.046923 -378.3793 0 1393700 -378.38213 -378.38213 49.456174 94.603905 30.225053 23.539563 -378.38213 0 1393800 -378.38222 -378.38222 -4.0905522 -1.950489 -7.1006989 -3.2204687 -378.38222 0 1393900 -378.38222 -378.38222 -0.45200452 -0.26868412 -0.2473184 -0.84001105 -378.38222 0 1394000 -378.38222 -378.38222 0.16939375 0.27318026 0.1728297 0.062171282 -378.38222 0 1394100 -378.38222 -378.38222 -0.035071251 0.057038373 -0.14084818 -0.021403945 -378.38222 0 1394159 -378.38222 -378.38222 -0.00013086816 -0.0061404532 -0.030661192 0.036409041 -378.38222 0 Loop time of 5.38948 on 1 procs for 560 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 = -378.379056036 -378.382218969 -378.382218969 Force two-norm initial, final = 0.978278 5.36113e-05 Force max component initial, final = 0.890804 3.21841e-05 Final line search alpha, max atom move = 1 3.21841e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.323 | 4.323 | 4.323 | 0.0 | 80.21 Neigh | 0.58899 | 0.58899 | 0.58899 | 0.0 | 10.93 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 3.41 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.02 Other | | 0.2922 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 128 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 : 1394159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394159 -378.30646 -378.30646 219.73883 -277.97415 36.812574 900.37806 -378.30646 0 1394200 -378.30814 -378.30814 -54.775262 49.603896 -107.04417 -106.88551 -378.30814 0 1394300 -378.30835 -378.30835 -0.44637135 -2.6050465 0.90722504 0.35870743 -378.30835 0 1394400 -378.30836 -378.30836 -0.11547228 0.099967789 -0.27667128 -0.16971334 -378.30836 0 1394500 -378.30836 -378.30836 -0.0087840178 0.1335565 -0.18800256 0.028094013 -378.30836 0 1394600 -378.30836 -378.30836 -0.0032204903 -0.0032452582 -0.0028572528 -0.0035589598 -378.30836 0 1394700 -378.30836 -378.30836 -5.1843716e-06 -1.9946426e-05 2.3135207e-06 2.0797905e-06 -378.30836 0 1394760 -378.30836 -378.30836 -2.198617e-06 1.9652798e-05 -2.7577854e-05 1.3292049e-06 -378.30836 0 Loop time of 5.67852 on 1 procs for 601 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 = -378.306464981 -378.308363776 -378.308363776 Force two-norm initial, final = 0.86094 3.09459e-08 Force max component initial, final = 0.796172 2.43897e-08 Final line search alpha, max atom move = 1 2.43897e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.38 | 4.38 | 4.38 | 0.0 | 77.13 Neigh | 0.52142 | 0.52142 | 0.52142 | 0.0 | 9.18 Comm | 0.22918 | 0.22918 | 0.22918 | 0.0 | 4.04 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.38 Other | | 0.526 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 1394760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394760 -378.25648 -378.25648 55.758581 -215.57306 -4.2392249 387.08802 -378.25648 0 1394800 -378.25709 -378.25709 -4.9225902 -7.3964418 -7.3341742 -0.0371546 -378.25709 0 1394900 -378.25713 -378.25713 -3.4844529 -4.2762877 0.61021473 -6.7872857 -378.25713 0 1395000 -378.25713 -378.25713 -0.49741943 -0.42851497 -0.16396035 -0.89978298 -378.25713 0 1395100 -378.25713 -378.25713 -0.043839137 -0.057076346 -0.19854498 0.12410391 -378.25713 0 1395200 -378.25713 -378.25713 -0.077650099 -0.021612334 -0.097616184 -0.11372178 -378.25713 0 1395300 -378.25713 -378.25713 -0.028368099 -0.014069801 -0.046413932 -0.024620563 -378.25713 0 1395400 -378.25713 -378.25713 -0.14827515 -0.2230883 -0.0037879925 -0.21794915 -378.25713 0 1395460 -378.25713 -378.25713 -0.017503667 -0.0033558399 -0.026291009 -0.022864153 -378.25713 0 Loop time of 6.40626 on 1 procs for 700 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.256475459 -378.257131423 -378.257131423 Force two-norm initial, final = 0.414306 4.21408e-05 Force max component initial, final = 0.342359 2.32537e-05 Final line search alpha, max atom move = 1 2.32537e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3735 | 5.3735 | 5.3735 | 0.0 | 83.88 Neigh | 0.35296 | 0.35296 | 0.35296 | 0.0 | 5.51 Comm | 0.20815 | 0.20815 | 0.20815 | 0.0 | 3.25 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.03 Other | | 0.4697 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 1395460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395460 -378.22966 -378.22966 79.290512 -65.803925 36.486565 267.1889 -378.22966 0 1395500 -378.22987 -378.22987 -2.521732 -0.47889251 -3.5098798 -3.5764237 -378.22987 0 1395600 -378.22988 -378.22988 -0.81875633 0.22669511 0.32587179 -3.0088359 -378.22988 0 1395700 -378.22988 -378.22988 -0.043158408 -0.014592017 -0.10181524 -0.013067971 -378.22988 0 1395800 -378.22988 -378.22988 0.0095038287 0.010271725 0.0053365656 0.012903196 -378.22988 0 1395900 -378.22988 -378.22988 -1.3258096e-05 -0.00056882574 0.00047957145 4.9479994e-05 -378.22988 0 1395959 -378.22988 -378.22988 5.1513567e-07 1.1259406e-06 6.1864649e-07 -1.9918006e-07 -378.22988 0 Loop time of 4.47004 on 1 procs for 499 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 = -378.229656961 -378.229881258 -378.229881258 Force two-norm initial, final = 0.257426 1.82545e-09 Force max component initial, final = 0.23633 9.96002e-10 Final line search alpha, max atom move = 1 9.96002e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9382 | 3.9382 | 3.9382 | 0.0 | 88.10 Neigh | 0.20718 | 0.20718 | 0.20718 | 0.0 | 4.63 Comm | 0.0476 | 0.0476 | 0.0476 | 0.0 | 1.06 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.017397 | 0.017397 | 0.017397 | 0.0 | 0.39 Other | | 0.2594 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 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 : 1395959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395959 -378.22725 -378.22725 6.6494041 35.471175 36.520408 -52.04337 -378.22725 0 1396000 -378.22727 -378.22727 0.64474978 0.76870938 0.41627967 0.74926031 -378.22727 0 1396100 -378.22727 -378.22727 -0.19237052 -0.37007089 -0.18573663 -0.021304056 -378.22727 0 1396200 -378.22727 -378.22727 0.02254612 -0.013253548 -0.0027180595 0.083609968 -378.22727 0 1396261 -378.22727 -378.22727 0.0038913778 0.01113254 0.023240243 -0.02269865 -378.22727 0 Loop time of 2.64066 on 1 procs for 302 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 = -378.227251924 -378.22726882 -378.22726882 Force two-norm initial, final = 0.067575 4.34059e-05 Force max component initial, final = 0.0460362 2.05575e-05 Final line search alpha, max atom move = 1 2.05575e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2784 | 2.2784 | 2.2784 | 0.0 | 86.28 Neigh | 0.041751 | 0.041751 | 0.041751 | 0.0 | 1.58 Comm | 0.066673 | 0.066673 | 0.066673 | 0.0 | 2.52 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.03 Other | | 0.253 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 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 : 1396261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396261 -378.24905 -378.24905 -65.194791 102.18571 -0.24983962 -297.52024 -378.24905 0 1396300 -378.24924 -378.24924 1.9369082 -0.83040931 -1.2341201 7.8752539 -378.24924 0 1396400 -378.24925 -378.24925 -0.34798728 -1.0868175 0.47502073 -0.43216507 -378.24925 0 1396500 -378.24925 -378.24925 0.014785243 0.10190601 0.3016017 -0.35915197 -378.24925 0 1396600 -378.24925 -378.24925 0.004756526 0.0025511754 0.0034133002 0.0083051023 -378.24925 0 1396700 -378.24925 -378.24925 2.8779261e-05 2.2977892e-05 2.1344736e-05 4.2015154e-05 -378.24925 0 1396789 -378.24925 -378.24925 -8.0166576e-08 -1.0551134e-07 -8.0200031e-08 -5.4788352e-08 -378.24925 0 Loop time of 4.65096 on 1 procs for 528 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 = -378.249054112 -378.249254543 -378.249254543 Force two-norm initial, final = 0.285891 1.32059e-10 Force max component initial, final = 0.26318 9.33232e-11 Final line search alpha, max atom move = 1 9.33232e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7158 | 3.7158 | 3.7158 | 0.0 | 79.89 Neigh | 0.19577 | 0.19577 | 0.19577 | 0.0 | 4.21 Comm | 0.26025 | 0.26025 | 0.26025 | 0.0 | 5.60 Output | 0.016521 | 0.016521 | 0.016521 | 0.0 | 0.36 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.03 Other | | 0.4615 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1396789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396789 -378.29504 -378.29504 -89.008482 134.35465 70.672276 -472.05237 -378.29504 0 1396800 -378.2955 -378.2955 -53.152097 17.703479 1.9514494 -179.11122 -378.2955 0 1396900 -378.29568 -378.29568 -11.737279 -24.379101 -13.976368 3.1436319 -378.29568 0 1397000 -378.29569 -378.29569 -1.8467735 0.35899163 -2.6535189 -3.2457932 -378.29569 0 1397100 -378.29569 -378.29569 -0.0017139874 0.0036217025 -0.00066040713 -0.0081032577 -378.29569 0 1397200 -378.29569 -378.29569 -0.00011594778 0.0010408945 -0.0012071813 -0.00018155654 -378.29569 0 1397300 -378.29569 -378.29569 9.9254935e-08 -3.4583938e-09 -1.8828853e-08 3.2005205e-07 -378.29569 0 1397400 -378.29569 -378.29569 1.6727059e-08 2.6174376e-08 -4.2700617e-10 2.4433806e-08 -378.29569 0 1397448 -378.29569 -378.29569 1.5690949e-09 1.1732108e-09 2.1182688e-09 1.4158052e-09 -378.29569 0 Loop time of 5.98012 on 1 procs for 659 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 = -378.295042916 -378.295691597 -378.295691597 Force two-norm initial, final = 0.456969 5.62531e-12 Force max component initial, final = 0.41754 1.87346e-12 Final line search alpha, max atom move = 1 1.87346e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9084 | 4.9084 | 4.9084 | 0.0 | 82.08 Neigh | 0.3528 | 0.3528 | 0.3528 | 0.0 | 5.90 Comm | 0.21078 | 0.21078 | 0.21078 | 0.0 | 3.52 Output | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.28 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.02 Other | | 0.4901 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1397448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397448 -378.36478 -378.36478 -158.98128 195.10742 37.077532 -709.1288 -378.36478 0 1397500 -378.36615 -378.36615 -7.7590035 -12.823447 -23.929335 13.475772 -378.36615 0 1397600 -378.36623 -378.36623 -16.863465 -27.185184 -24.13421 0.72899765 -378.36623 0 1397700 -378.36624 -378.36624 -4.0318585 -1.4316689 -1.5968071 -9.0670995 -378.36624 0 1397800 -378.36624 -378.36624 0.42734527 0.17184035 0.20289087 0.90730459 -378.36624 0 1397900 -378.36624 -378.36624 -0.14861787 0.22984431 -0.10502802 -0.5706699 -378.36624 0 1398000 -378.36624 -378.36624 -0.057922502 0.018099176 0.032770485 -0.22463717 -378.36624 0 1398100 -378.36624 -378.36624 -0.025989956 -0.0089899389 0.0085946334 -0.077574564 -378.36624 0 1398200 -378.36624 -378.36624 0.015470816 0.082388478 -0.038853669 0.0028776384 -378.36624 0 1398300 -378.36624 -378.36624 -1.393569e-05 -0.00014677114 0.00041505908 -0.00031009502 -378.36624 0 1398365 -378.36624 -378.36624 9.6467765e-08 -1.8691234e-07 4.993383e-07 -2.3022665e-08 -378.36624 0 Loop time of 9.1166 on 1 procs for 917 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 = -378.364775551 -378.366242295 -378.366242295 Force two-norm initial, final = 0.678921 5.97978e-09 Force max component initial, final = 0.627179 1.36034e-09 Final line search alpha, max atom move = 1 1.36034e-09 Iterations, force evaluations = 917 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7491 | 6.7491 | 6.7491 | 0.0 | 74.03 Neigh | 1.196 | 1.196 | 1.196 | 0.0 | 13.12 Comm | 0.47176 | 0.47176 | 0.47176 | 0.0 | 5.17 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.02 Other | | 0.6974 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 282 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398365 -378.45812 -378.45812 -299.72343 197.54357 -98.595815 -998.11806 -378.45812 0 1398400 -378.46064 -378.46064 180.22378 126.65386 138.79312 275.22437 -378.46064 0 1398500 -378.46089 -378.46089 21.065392 7.129328 13.864787 42.202061 -378.46089 0 1398600 -378.46092 -378.46092 0.49244577 1.526491 0.66852382 -0.71767753 -378.46092 0 1398700 -378.46092 -378.46092 0.52481729 0.16023903 0.54162577 0.87258708 -378.46092 0 1398800 -378.46092 -378.46092 -0.022950868 0.14555983 -0.04891068 -0.16550176 -378.46092 0 1398900 -378.46092 -378.46092 -0.00037080914 0.00097703692 0.0013567506 -0.003446215 -378.46092 0 1398932 -378.46092 -378.46092 -0.00057933627 -0.00061961717 -0.00062820606 -0.0004901856 -378.46092 0 Loop time of 6.37146 on 1 procs for 567 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 = -378.458122256 -378.460922223 -378.460922223 Force two-norm initial, final = 0.939966 1.07181e-06 Force max component initial, final = 0.882629 5.55408e-07 Final line search alpha, max atom move = 1 5.55408e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1577 | 4.1577 | 4.1577 | 0.0 | 65.25 Neigh | 1.3414 | 1.3414 | 1.3414 | 0.0 | 21.05 Comm | 0.26622 | 0.26622 | 0.26622 | 0.0 | 4.18 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.02 Other | | 0.6046 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 316 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398932 -378.57384 -378.57384 -317.94743 277.14328 -56.319159 -1174.6664 -378.57384 0 1399000 -378.57765 -378.57765 -20.668932 -12.819349 21.532699 -70.720147 -378.57765 0 1399100 -378.57778 -378.57778 6.449202 11.032367 4.401021 3.9142182 -378.57778 0 1399200 -378.57779 -378.57779 1.6237885 1.7343929 0.9869616 2.1500111 -378.57779 0 1399300 -378.57779 -378.57779 -0.0034011801 0.099613309 0.027037299 -0.13685415 -378.57779 0 1399373 -378.57779 -378.57779 -0.042610977 0.0013540673 -0.15928797 0.030100975 -378.57779 0 Loop time of 4.279 on 1 procs for 441 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 = -378.573843765 -378.577786636 -378.577786636 Force two-norm initial, final = 1.11109 0.00014434 Force max component initial, final = 1.03846 0.000140786 Final line search alpha, max atom move = 1 0.000140786 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1709 | 3.1709 | 3.1709 | 0.0 | 74.10 Neigh | 0.49324 | 0.49324 | 0.49324 | 0.0 | 11.53 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 2.66 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.021316 | 0.021316 | 0.021316 | 0.0 | 0.50 Other | | 0.4797 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 111 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 : 1399373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399373 -378.70724 -378.70724 -301.31492 336.48315 17.689348 -1258.1173 -378.70724 0 1399400 -378.71144 -378.71144 1.6958894 94.67645 72.752948 -162.34173 -378.71144 0 1399500 -378.712 -378.712 53.160419 39.552165 33.448823 86.48027 -378.712 0 1399600 -378.71209 -378.71209 9.4565102 -4.8543083 -3.2066679 36.430507 -378.71209 0 1399700 -378.7121 -378.7121 -0.65421908 -1.0601631 -1.3976399 0.49514579 -378.7121 0 1399800 -378.7121 -378.7121 -0.14665445 -0.02081018 -0.3583213 -0.060831872 -378.7121 0 1399900 -378.7121 -378.7121 -0.0029630383 -0.0038256092 -0.0016502801 -0.0034132257 -378.7121 0 1400000 -378.7121 -378.7121 -0.00036621387 -0.00048362015 -0.00027223447 -0.00034278699 -378.7121 0 1400100 -378.7121 -378.7121 -7.5594244e-05 -8.153466e-05 -3.633596e-05 -0.00010891211 -378.7121 0 1400200 -378.7121 -378.7121 -8.402019e-10 7.2672669e-10 -8.3234957e-09 5.0761633e-09 -378.7121 0 1400274 -378.7121 -378.7121 5.471627e-09 4.1189216e-09 1.2067258e-08 2.2870179e-10 -378.7121 0 Loop time of 9.68622 on 1 procs for 901 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 = -378.707240541 -378.712101253 -378.712101253 Force two-norm initial, final = 1.20137 1.14883e-11 Force max component initial, final = 1.1119 1.06623e-11 Final line search alpha, max atom move = 1 1.06623e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8225 | 6.8225 | 6.8225 | 0.0 | 70.44 Neigh | 1.896 | 1.896 | 1.896 | 0.0 | 19.57 Comm | 0.34148 | 0.34148 | 0.34148 | 0.0 | 3.53 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.02 Other | | 0.6238 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 424 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400274 -378.85368 -378.85368 -275.33401 464.12421 47.900644 -1338.0269 -378.85368 0 1400300 -378.85855 -378.85855 -204.75501 -159.96366 -220.90163 -233.39975 -378.85855 0 1400400 -378.85928 -378.85928 100.50545 77.333036 59.50006 164.68324 -378.85928 0 1400500 -378.85935 -378.85935 -2.0409973 -0.96691717 -4.0056637 -1.1504109 -378.85935 0 1400600 -378.85936 -378.85936 -0.66162355 -0.68377042 -0.24545373 -1.0556465 -378.85936 0 1400700 -378.85936 -378.85936 0.14526553 0.25195957 -0.012769967 0.196607 -378.85936 0 1400800 -378.85936 -378.85936 0.19405218 0.35660201 0.0828441 0.14271043 -378.85936 0 1400900 -378.85936 -378.85936 0.0025768624 0.00025872121 0.007854776 -0.00038291013 -378.85936 0 1401000 -378.85936 -378.85936 0.010050054 0.056705398 0.045631492 -0.072186728 -378.85936 0 1401100 -378.85936 -378.85936 4.0992954e-05 -8.5639842e-05 0.0001526085 5.6010204e-05 -378.85936 0 1401200 -378.85936 -378.85936 8.4698309e-09 -4.5265042e-08 1.6223306e-08 5.4451229e-08 -378.85936 0 1401244 -378.85936 -378.85936 -2.0339035e-08 -3.1046298e-08 -1.5334245e-08 -1.4636561e-08 -378.85936 0 Loop time of 9.06726 on 1 procs for 970 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 = -378.853677714 -378.859355222 -378.859355222 Force two-norm initial, final = 1.30539 3.56975e-11 Force max component initial, final = 1.18217 2.74161e-11 Final line search alpha, max atom move = 1 2.74161e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4174 | 7.4174 | 7.4174 | 0.0 | 81.80 Neigh | 0.78628 | 0.78628 | 0.78628 | 0.0 | 8.67 Comm | 0.29922 | 0.29922 | 0.29922 | 0.0 | 3.30 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Modify | 0.018499 | 0.018499 | 0.018499 | 0.0 | 0.20 Other | | 0.5454 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 168 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 : 1401244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401244 -379.00642 -379.00642 -282.36719 450.99756 77.432965 -1375.5321 -379.00642 0 1401300 -379.01224 -379.01224 11.216938 -74.440491 -0.15974039 108.25105 -379.01224 0 1401400 -379.01258 -379.01258 13.446898 -2.8209462 3.4107858 39.750856 -379.01258 0 1401500 -379.0126 -379.0126 0.35821512 0.39728524 0.30256919 0.37479095 -379.0126 0 1401600 -379.0126 -379.0126 0.25743478 0.85931052 0.38896661 -0.4759728 -379.0126 0 1401700 -379.0126 -379.0126 -0.0071051338 -0.0075023563 -0.0054332115 -0.0083798334 -379.0126 0 1401710 -379.0126 -379.0126 -0.00022615419 -0.0028508484 -0.0065364509 0.0087088368 -379.0126 0 Loop time of 5.15357 on 1 procs for 466 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 = -379.006416564 -379.012600436 -379.012600436 Force two-norm initial, final = 1.33683 1.00094e-05 Force max component initial, final = 1.21498 7.69379e-06 Final line search alpha, max atom move = 1 7.69379e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2679 | 3.2679 | 3.2679 | 0.0 | 63.41 Neigh | 1.057 | 1.057 | 1.057 | 0.0 | 20.51 Comm | 0.20674 | 0.20674 | 0.20674 | 0.0 | 4.01 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.018278 | 0.018278 | 0.018278 | 0.0 | 0.35 Other | | 0.6034 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 230 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401710 -379.15823 -379.15823 -275.94268 403.57505 115.21409 -1346.6172 -379.15823 0 1401800 -379.1642 -379.1642 -6.3048091 25.05233 -81.44921 37.482452 -379.1642 0 1401900 -379.16433 -379.16433 4.4316126 -0.41154247 3.8825812 9.8237989 -379.16433 0 1402000 -379.16434 -379.16434 -0.093634699 1.2509954 -0.025626306 -1.5062732 -379.16434 0 1402100 -379.16434 -379.16434 0.09873595 0.89594843 0.36838206 -0.96812264 -379.16434 0 1402200 -379.16434 -379.16434 0.26764977 0.4615868 0.81875391 -0.47739139 -379.16434 0 1402300 -379.16434 -379.16434 -0.14203938 -0.34233436 -0.28461766 0.20083387 -379.16434 0 1402400 -379.16434 -379.16434 0.057376708 0.15564399 0.10664733 -0.090161198 -379.16434 0 1402500 -379.16434 -379.16434 0.0025320098 0.003845579 0.0020966973 0.0016537529 -379.16434 0 1402600 -379.16434 -379.16434 1.0510945e-05 8.6047272e-06 1.2419812e-05 1.0508295e-05 -379.16434 0 1402639 -379.16434 -379.16434 -2.3161896e-06 -1.2171905e-06 -1.209258e-05 6.3612022e-06 -379.16434 0 Loop time of 8.7955 on 1 procs for 929 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 = -379.158229176 -379.164339338 -379.164339338 Force two-norm initial, final = 1.30239 1.34674e-08 Force max component initial, final = 1.18912 1.06758e-08 Final line search alpha, max atom move = 1 1.06758e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9397 | 6.9397 | 6.9397 | 0.0 | 78.90 Neigh | 0.91257 | 0.91257 | 0.91257 | 0.0 | 10.38 Comm | 0.29284 | 0.29284 | 0.29284 | 0.0 | 3.33 Output | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.02 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.02 Other | | 0.6467 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 192 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402639 -379.30084 -379.30084 -303.09704 307.1198 87.221834 -1303.6327 -379.30084 0 1402700 -379.30619 -379.30619 32.772116 -55.279854 6.8965606 146.69964 -379.30619 0 1402800 -379.30647 -379.30647 -18.194598 -13.353901 -29.487438 -11.742454 -379.30647 0 1402900 -379.3065 -379.3065 -0.69296448 -0.57344771 -1.0363028 -0.4691429 -379.3065 0 1403000 -379.3065 -379.3065 -0.082233057 -0.2046231 -0.047433892 0.0053578235 -379.3065 0 1403100 -379.3065 -379.3065 -0.0066163105 0.058275866 0.018003826 -0.096128624 -379.3065 0 1403200 -379.3065 -379.3065 -3.8791309e-06 -3.1898079e-05 3.7611148e-05 -1.7350461e-05 -379.3065 0 1403300 -379.3065 -379.3065 -3.5083123e-08 7.8834236e-08 -6.2330412e-08 -1.2175319e-07 -379.3065 0 1403357 -379.3065 -379.3065 2.2793373e-08 3.1114824e-08 1.979505e-08 1.7470245e-08 -379.3065 0 Loop time of 7.04978 on 1 procs for 718 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 = -379.300836741 -379.30650156 -379.30650156 Force two-norm initial, final = 1.23848 4.09216e-11 Force max component initial, final = 1.15086 2.7454e-11 Final line search alpha, max atom move = 1 2.7454e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2583 | 5.2583 | 5.2583 | 0.0 | 74.59 Neigh | 0.91356 | 0.91356 | 0.91356 | 0.0 | 12.96 Comm | 0.30112 | 0.30112 | 0.30112 | 0.0 | 4.27 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.03 Other | | 0.5742 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 193 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403357 -379.42555 -379.42555 -220.21464 202.91416 209.62939 -1073.1875 -379.42555 0 1403400 -379.42936 -379.42936 134.03099 144.71349 202.91104 54.468424 -379.42936 0 1403500 -379.42992 -379.42992 0.51946435 -8.5245551 -2.4679306 12.550879 -379.42992 0 1403600 -379.42995 -379.42995 -1.0255136 0.82264649 -2.1884682 -1.710719 -379.42995 0 1403700 -379.42995 -379.42995 1.247752 -1.2294221 0.31110217 4.6615759 -379.42995 0 1403800 -379.42995 -379.42995 -0.013312695 0.025574161 0.087495937 -0.15300818 -379.42995 0 1403900 -379.42995 -379.42995 0.03055245 0.044052756 0.039352443 0.0082521496 -379.42995 0 1404000 -379.42995 -379.42995 -0.012711113 -0.052688829 -0.013986839 0.028542329 -379.42995 0 1404100 -379.42995 -379.42995 0.0085130509 -0.016085866 0.029389812 0.012235206 -379.42995 0 1404200 -379.42995 -379.42995 -7.1348306e-07 1.7369542e-06 -3.3823658e-06 -4.9503754e-07 -379.42995 0 1404300 -379.42995 -379.42995 -1.58519e-08 -4.1193638e-08 -1.3289623e-08 6.927561e-09 -379.42995 0 1404388 -379.42995 -379.42995 -4.929956e-09 1.0196634e-08 -1.2396155e-08 -1.2590347e-08 -379.42995 0 Loop time of 9.52253 on 1 procs for 1031 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 = -379.425549224 -379.429947239 -379.429947239 Force two-norm initial, final = 1.02956 1.83538e-11 Force max component initial, final = 0.947135 1.11139e-11 Final line search alpha, max atom move = 1 1.11139e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8394 | 7.8394 | 7.8394 | 0.0 | 82.33 Neigh | 0.66218 | 0.66218 | 0.66218 | 0.0 | 6.95 Comm | 0.37914 | 0.37914 | 0.37914 | 0.0 | 3.98 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.02 Other | | 0.6391 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 159 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 : 1404388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404388 -379.52237 -379.52237 -168.04053 55.510666 268.72336 -828.35564 -379.52237 0 1404400 -379.52432 -379.52432 374.10461 603.53083 405.06726 113.71575 -379.52432 0 1404500 -379.52519 -379.52519 45.02838 36.442564 53.353441 45.289136 -379.52519 0 1404600 -379.52527 -379.52527 -0.73679879 -7.3501948 -7.408953 12.548751 -379.52527 0 1404700 -379.52528 -379.52528 0.066767862 5.3509419 -1.6691636 -3.4814747 -379.52528 0 1404800 -379.52528 -379.52528 0.20271663 0.14291165 -0.079679896 0.54491814 -379.52528 0 1404900 -379.52528 -379.52528 0.26489176 0.33931973 -0.2793139 0.73466947 -379.52528 0 1405000 -379.52528 -379.52528 0.045249949 0.17679305 -0.15106428 0.11002107 -379.52528 0 1405100 -379.52528 -379.52528 -0.0027877238 -0.01337988 0.010492012 -0.0054753042 -379.52528 0 1405200 -379.52528 -379.52528 4.613964e-06 -0.00010567453 -7.7872553e-06 0.00012730368 -379.52528 0 1405210 -379.52528 -379.52528 0.00010624084 -0.00033892227 -0.0001768012 0.00083444599 -379.52528 0 Loop time of 7.90088 on 1 procs for 822 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 = -379.522374563 -379.525279812 -379.525279812 Force two-norm initial, final = 0.807622 8.14884e-07 Force max component initial, final = 0.730881 7.36386e-07 Final line search alpha, max atom move = 1 7.36386e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0213 | 6.0213 | 6.0213 | 0.0 | 76.21 Neigh | 0.86643 | 0.86643 | 0.86643 | 0.0 | 10.97 Comm | 0.37237 | 0.37237 | 0.37237 | 0.0 | 4.71 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.02 Other | | 0.6386 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 186 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405210 -379.58465 -379.58465 -58.123416 0.81407635 300.22311 -475.40743 -379.58465 0 1405300 -379.58562 -379.58562 10.707918 4.7547457 6.2379184 21.131091 -379.58562 0 1405400 -379.58565 -379.58565 1.8880702 1.4486722 0.055170531 4.1603678 -379.58565 0 1405500 -379.58565 -379.58565 -0.77430898 0.012154394 -0.11449713 -2.2205842 -379.58565 0 1405600 -379.58565 -379.58565 0.25702547 0.28643151 0.14077501 0.34386989 -379.58565 0 1405700 -379.58565 -379.58565 0.016137719 0.010343234 0.017658179 0.020411746 -379.58565 0 1405800 -379.58565 -379.58565 0.00018990297 -0.00031406569 0.00043309053 0.00045068406 -379.58565 0 1405900 -379.58565 -379.58565 4.2657969e-06 6.9758442e-06 -1.8586012e-06 7.6801477e-06 -379.58565 0 1406000 -379.58565 -379.58565 1.9347831e-07 1.9752485e-07 1.9427664e-07 1.8863344e-07 -379.58565 0 1406046 -379.58565 -379.58565 -3.7662014e-08 -5.5930122e-08 -2.8753985e-08 -2.8301936e-08 -379.58565 0 Loop time of 7.65871 on 1 procs for 836 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 = -379.584654033 -379.58565235 -379.58565235 Force two-norm initial, final = 0.520412 7.00584e-11 Force max component initial, final = 0.419383 4.93362e-11 Final line search alpha, max atom move = 1 4.93362e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0899 | 6.0899 | 6.0899 | 0.0 | 79.52 Neigh | 0.5203 | 0.5203 | 0.5203 | 0.0 | 6.79 Comm | 0.28368 | 0.28368 | 0.28368 | 0.0 | 3.70 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.02 Other | | 0.7626 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1406046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406046 -379.61085 -379.61085 -116.80123 -345.88027 274.31206 -278.83547 -379.61085 0 1406100 -379.61113 -379.61113 -18.971776 -12.74937 -36.67538 -7.4905777 -379.61113 0 1406200 -379.61115 -379.61115 1.1336947 1.3075197 0.078087957 2.0154766 -379.61115 0 1406300 -379.61115 -379.61115 0.88990062 1.6373972 0.34314059 0.68916411 -379.61115 0 1406400 -379.61115 -379.61115 0.0017509183 0.028209598 -0.014859341 -0.0080975023 -379.61115 0 1406500 -379.61115 -379.61115 0.0038212005 0.0083549585 0.021425122 -0.018316479 -379.61115 0 1406546 -379.61115 -379.61115 0.0020882983 0.0049184527 0.0052372083 -0.0038907659 -379.61115 0 Loop time of 4.46028 on 1 procs for 500 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 = -379.610850167 -379.611146781 -379.611146781 Force two-norm initial, final = 0.46668 7.24658e-06 Force max component initial, final = 0.305105 4.6186e-06 Final line search alpha, max atom move = 1 4.6186e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7372 | 3.7372 | 3.7372 | 0.0 | 83.79 Neigh | 0.29563 | 0.29563 | 0.29563 | 0.0 | 6.63 Comm | 0.095831 | 0.095831 | 0.095831 | 0.0 | 2.15 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.02 Other | | 0.3303 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1406546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406546 -379.6032 -379.6032 59.786013 -435.32806 351.99922 262.68688 -379.6032 0 1406600 -379.60349 -379.60349 49.145681 26.408965 33.315467 87.712612 -379.60349 0 1406700 -379.60354 -379.60354 -2.5213748 -12.485648 -11.126951 16.048474 -379.60354 0 1406800 -379.60355 -379.60355 -6.9986544 -4.0664208 -1.2503393 -15.679203 -379.60355 0 1406900 -379.60355 -379.60355 0.66154514 0.57430369 0.46702875 0.94330298 -379.60355 0 1407000 -379.60355 -379.60355 0.014687297 0.011155092 -0.00057938791 0.033486188 -379.60355 0 1407100 -379.60355 -379.60355 -0.0053456408 -0.0032323329 -0.0071390785 -0.005665511 -379.60355 0 1407151 -379.60355 -379.60355 9.082247e-05 3.9194895e-05 3.5006932e-05 0.00019826558 -379.60355 0 Loop time of 6.00411 on 1 procs for 605 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 = -379.603204917 -379.603552733 -379.603552733 Force two-norm initial, final = 0.547241 1.95626e-07 Force max component initial, final = 0.383973 1.74871e-07 Final line search alpha, max atom move = 1 1.74871e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4621 | 4.4621 | 4.4621 | 0.0 | 74.32 Neigh | 0.75524 | 0.75524 | 0.75524 | 0.0 | 12.58 Comm | 0.20036 | 0.20036 | 0.20036 | 0.0 | 3.34 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.017591 | 0.017591 | 0.017591 | 0.0 | 0.29 Other | | 0.5686 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407151 -379.56601 -379.56601 137.28003 -532.31441 416.12308 528.03141 -379.56601 0 1407200 -379.56672 -379.56672 74.889591 78.58571 63.360298 82.722765 -379.56672 0 1407300 -379.56676 -379.56676 0.41262762 1.0853667 -5.0798685 5.2323847 -379.56676 0 1407400 -379.56676 -379.56676 -0.57194692 -0.9536011 -0.39911224 -0.36312741 -379.56676 0 1407500 -379.56676 -379.56676 -0.25303361 -0.24276588 -0.56345715 0.047122205 -379.56676 0 1407600 -379.56676 -379.56676 0.37692875 0.18217757 0.29137659 0.65723209 -379.56676 0 1407700 -379.56676 -379.56676 -0.0029276184 0.034451019 0.014212138 -0.057446012 -379.56676 0 1407800 -379.56676 -379.56676 -0.0044886687 -0.0043223011 0.018979459 -0.028123164 -379.56676 0 1407900 -379.56676 -379.56676 -0.0030583186 0.0039959333 0.0063838348 -0.019554724 -379.56676 0 1408000 -379.56676 -379.56676 1.5303195e-06 -1.815971e-05 1.7076359e-05 5.67431e-06 -379.56676 0 1408059 -379.56676 -379.56676 -1.174535e-08 -9.8007363e-08 -5.4314538e-09 6.8202767e-08 -379.56676 0 Loop time of 8.21486 on 1 procs for 908 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 = -379.566012358 -379.566758404 -379.566758404 Force two-norm initial, final = 0.764024 5.39479e-10 Force max component initial, final = 0.469556 1.26798e-10 Final line search alpha, max atom move = 1 1.26798e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.877 | 6.877 | 6.877 | 0.0 | 83.71 Neigh | 0.44642 | 0.44642 | 0.44642 | 0.0 | 5.43 Comm | 0.27353 | 0.27353 | 0.27353 | 0.0 | 3.33 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.018295 | 0.018295 | 0.018295 | 0.0 | 0.22 Other | | 0.5992 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408059 -379.50877 -379.50877 125.89651 -446.54846 422.16668 402.07131 -379.50877 0 1408100 -379.5097 -379.5097 30.798178 36.532803 46.028539 9.8331926 -379.5097 0 1408200 -379.50976 -379.50976 8.6375711 17.921654 17.163936 -9.1728767 -379.50976 0 1408300 -379.50978 -379.50978 1.490944 1.2726244 0.16975972 3.0304479 -379.50978 0 1408400 -379.50978 -379.50978 0.5489245 -0.092131274 -0.42826679 2.1671716 -379.50978 0 1408500 -379.50978 -379.50978 0.052409275 0.059879813 0.067541117 0.029806895 -379.50978 0 1408545 -379.50978 -379.50978 -0.01249295 -0.033299856 0.051083711 -0.055262706 -379.50978 0 Loop time of 5.30873 on 1 procs for 486 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 = -379.50877259 -379.509783753 -379.509783753 Force two-norm initial, final = 0.666875 8.0174e-05 Force max component initial, final = 0.393943 4.87507e-05 Final line search alpha, max atom move = 1 4.87507e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5591 | 3.5591 | 3.5591 | 0.0 | 67.04 Neigh | 1.0458 | 1.0458 | 1.0458 | 0.0 | 19.70 Comm | 0.31491 | 0.31491 | 0.31491 | 0.0 | 5.93 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.02 Other | | 0.3876 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 236 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408545 -379.57129 -379.57129 -111.56918 14.550276 192.80167 -542.0595 -379.57129 0 1408600 -379.57231 -379.57231 -13.868601 -20.557492 -17.973243 -3.0750675 -379.57231 0 1408700 -379.57238 -379.57238 0.97146526 0.59202769 1.2839445 1.0384236 -379.57238 0 1408800 -379.57238 -379.57238 -0.62026285 -0.11918512 -0.36412304 -1.3774804 -379.57238 0 1408900 -379.57238 -379.57238 0.2178028 0.12599407 0.25558501 0.27182933 -379.57238 0 1408998 -379.57238 -379.57238 0.074965069 0.032719415 0.015891789 0.176284 -379.57238 0 Loop time of 4.40336 on 1 procs for 453 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 = -379.57128897 -379.572376975 -379.572376975 Force two-norm initial, final = 0.532701 0.000161257 Force max component initial, final = 0.478249 0.000155549 Final line search alpha, max atom move = 1 0.000155549 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5522 | 3.5522 | 3.5522 | 0.0 | 80.67 Neigh | 0.49621 | 0.49621 | 0.49621 | 0.0 | 11.27 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 2.34 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.02 Other | | 0.2508 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408998 -379.50896 -379.50896 113.62077 -655.97947 434.24098 562.60079 -379.50896 0 1409000 -379.5092 -379.5092 150.89711 250.53999 91.747631 110.40372 -379.5092 0 1409100 -379.51019 -379.51019 -6.1604742 -17.512345 15.225349 -16.194427 -379.51019 0 1409200 -379.51022 -379.51022 0.81478912 0.98546148 1.4481591 0.010746737 -379.51022 0 1409300 -379.51022 -379.51022 0.071043452 0.048472983 0.57691124 -0.41225387 -379.51022 0 1409337 -379.51022 -379.51022 0.0067188631 -0.017788453 -0.033475812 0.071420854 -379.51022 0 Loop time of 3.39612 on 1 procs for 339 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 = -379.508962355 -379.510217241 -379.510217241 Force two-norm initial, final = 0.869449 7.29331e-05 Force max component initial, final = 0.578706 6.30004e-05 Final line search alpha, max atom move = 1 6.30004e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.537 | 2.537 | 2.537 | 0.0 | 74.70 Neigh | 0.48242 | 0.48242 | 0.48242 | 0.0 | 14.20 Comm | 0.14196 | 0.14196 | 0.14196 | 0.0 | 4.18 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.02 Other | | 0.2338 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 105 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 : 1409337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409337 -379.43982 -379.43982 128.80768 -644.70534 413.4531 617.67527 -379.43982 0 1409400 -379.44137 -379.44137 26.744046 -14.023622 11.637755 82.618005 -379.44137 0 1409500 -379.44148 -379.44148 0.87713142 2.1697319 2.8504311 -2.3887687 -379.44148 0 1409600 -379.44149 -379.44149 1.1617008 2.1483483 -0.099011998 1.435766 -379.44149 0 1409700 -379.44149 -379.44149 0.0029880867 -0.6938033 -1.3778459 2.0806134 -379.44149 0 1409800 -379.44149 -379.44149 0.026367865 -0.70042561 -0.45697125 1.2365004 -379.44149 0 1409900 -379.44149 -379.44149 -0.31609098 -0.41752733 -0.438633 -0.092112609 -379.44149 0 1410000 -379.44149 -379.44149 -0.016932105 -0.10650859 0.2641943 -0.20848203 -379.44149 0 1410100 -379.44149 -379.44149 0.011539932 0.010245482 0.01030516 0.014069154 -379.44149 0 1410200 -379.44149 -379.44149 0.0002605463 0.00043696459 0.00085984967 -0.00051517535 -379.44149 0 1410300 -379.44149 -379.44149 -2.3385273e-06 1.190166e-06 8.1382333e-07 -9.0195711e-06 -379.44149 0 1410400 -379.44149 -379.44149 -6.8089014e-08 -5.4980622e-07 3.7622955e-07 -3.0690374e-08 -379.44149 0 1410500 -379.44149 -379.44149 -4.184685e-09 -3.9610824e-09 -2.5493675e-09 -6.0436052e-09 -379.44149 0 1410540 -379.44149 -379.44149 -6.257733e-09 -6.554912e-09 -8.1664048e-09 -4.0518821e-09 -379.44149 0 Loop time of 10.7574 on 1 procs for 1203 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 = -379.439823238 -379.441487589 -379.441487589 Force two-norm initial, final = 0.887265 1.41803e-11 Force max component initial, final = 0.568811 7.20464e-12 Final line search alpha, max atom move = 1 7.20464e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7771 | 8.7771 | 8.7771 | 0.0 | 81.59 Neigh | 0.51416 | 0.51416 | 0.51416 | 0.0 | 4.78 Comm | 0.44646 | 0.44646 | 0.44646 | 0.0 | 4.15 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.022987 | 0.022987 | 0.022987 | 0.0 | 0.21 Other | | 0.9962 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 105 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 : 1410540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410540 -379.37298 -379.37298 103.46874 -590.51547 309.6713 591.25039 -379.37298 0 1410600 -379.3742 -379.3742 15.523906 23.095152 21.493462 1.9831033 -379.3742 0 1410700 -379.37426 -379.37426 1.9951979 -5.1271682 0.94384354 10.168918 -379.37426 0 1410800 -379.37426 -379.37426 -0.34030171 -0.04699953 -0.88064973 -0.093255875 -379.37426 0 1410900 -379.37426 -379.37426 0.24942838 0.11391064 0.5857499 0.048624608 -379.37426 0 1411000 -379.37426 -379.37426 -0.00051766397 0.060159739 -0.0040668894 -0.057645841 -379.37426 0 1411075 -379.37426 -379.37426 0.00070580938 0.0010636545 0.0007036713 0.00035010235 -379.37426 0 Loop time of 5.05652 on 1 procs for 535 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 = -379.372981879 -379.3742606 -379.3742606 Force two-norm initial, final = 0.80531 1.25233e-06 Force max component initial, final = 0.521731 9.38938e-07 Final line search alpha, max atom move = 1 9.38938e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0559 | 4.0559 | 4.0559 | 0.0 | 80.21 Neigh | 0.48203 | 0.48203 | 0.48203 | 0.0 | 9.53 Comm | 0.18839 | 0.18839 | 0.18839 | 0.0 | 3.73 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.02 Other | | 0.3288 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1411075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411075 -379.31452 -379.31452 111.72717 -434.44905 242.09108 527.53949 -379.31452 0 1411100 -379.31532 -379.31532 -56.060443 20.747732 -228.38916 39.460103 -379.31532 0 1411200 -379.31548 -379.31548 -10.810322 -1.5252847 -10.183404 -20.722278 -379.31548 0 1411300 -379.3155 -379.3155 -1.4632424 -1.4987199 -1.9651015 -0.92590578 -379.3155 0 1411400 -379.3155 -379.3155 0.17004306 -0.063109368 0.11075496 0.46248359 -379.3155 0 1411500 -379.3155 -379.3155 -0.095426933 -0.32530501 -0.32874669 0.36777091 -379.3155 0 1411600 -379.3155 -379.3155 0.15365936 0.14290994 0.15298713 0.16508099 -379.3155 0 1411700 -379.3155 -379.3155 -0.13550848 -0.023792917 -0.037481007 -0.34525151 -379.3155 0 1411800 -379.3155 -379.3155 -0.18487071 -0.38329225 -0.25882974 0.087509859 -379.3155 0 1411812 -379.3155 -379.3155 0.027445869 0.040346895 0.015168616 0.026822096 -379.3155 0 Loop time of 6.61686 on 1 procs for 737 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 = -379.314523163 -379.315500174 -379.315500174 Force two-norm initial, final = 0.65789 4.7878e-05 Force max component initial, final = 0.465551 3.56161e-05 Final line search alpha, max atom move = 1 3.56161e-05 Iterations, force evaluations = 737 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4922 | 5.4922 | 5.4922 | 0.0 | 83.00 Neigh | 0.28017 | 0.28017 | 0.28017 | 0.0 | 4.23 Comm | 0.23196 | 0.23196 | 0.23196 | 0.0 | 3.51 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.02 Other | | 0.6105 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 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 : 1411812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411812 -379.26944 -379.26944 39.190571 -379.60569 142.9035 354.27391 -379.26944 0 1411900 -379.26996 -379.26996 2.6326155 -1.8651455 3.4213808 6.3416111 -379.26996 0 1412000 -379.26996 -379.26996 -1.7162771 -0.93643795 0.14300215 -4.3553955 -379.26996 0 1412100 -379.26996 -379.26996 -0.057744668 -0.077263456 -1.0462968 0.95032624 -379.26996 0 1412200 -379.26996 -379.26996 0.085748886 0.12546186 0.080867882 0.050916913 -379.26996 0 1412300 -379.26996 -379.26996 -0.11687737 -0.15937766 -0.062052961 -0.12920149 -379.26996 0 1412400 -379.26996 -379.26996 0.0020127814 -0.00071734631 -0.0011823324 0.0079380229 -379.26996 0 1412453 -379.26996 -379.26996 -0.00015751206 -7.0751231e-05 -0.00016610253 -0.00023568243 -379.26996 0 Loop time of 5.68279 on 1 procs for 641 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 = -379.269442134 -379.269964121 -379.269964121 Force two-norm initial, final = 0.489038 3.88215e-07 Force max component initial, final = 0.335037 2.07993e-07 Final line search alpha, max atom move = 1 2.07993e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9351 | 4.9351 | 4.9351 | 0.0 | 86.84 Neigh | 0.15908 | 0.15908 | 0.15908 | 0.0 | 2.80 Comm | 0.17149 | 0.17149 | 0.17149 | 0.0 | 3.02 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.03 Other | | 0.4154 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412453 -379.24003 -379.24003 57.445051 -213.00477 120.62044 264.71948 -379.24003 0 1412500 -379.24026 -379.24026 -3.7767207 -3.4890051 -3.0125855 -4.8285715 -379.24026 0 1412600 -379.24027 -379.24027 -0.82057692 -0.56617793 -0.39415086 -1.501402 -379.24027 0 1412700 -379.24027 -379.24027 0.51382906 1.5684471 1.0691683 -1.0961282 -379.24027 0 1412800 -379.24027 -379.24027 -0.27076924 -0.27776603 -0.38855742 -0.14598429 -379.24027 0 1412900 -379.24027 -379.24027 -0.002574507 -0.0092268703 0.023543792 -0.022040442 -379.24027 0 1412956 -379.24027 -379.24027 0.022757407 0.051839593 0.0040467794 0.012385848 -379.24027 0 Loop time of 4.43468 on 1 procs for 503 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 = -379.24002948 -379.240273618 -379.240273618 Force two-norm initial, final = 0.327237 6.40473e-05 Force max component initial, final = 0.233648 4.57616e-05 Final line search alpha, max atom move = 1 4.57616e-05 Iterations, force evaluations = 503 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6741 | 3.6741 | 3.6741 | 0.0 | 82.85 Neigh | 0.13669 | 0.13669 | 0.13669 | 0.0 | 3.08 Comm | 0.23512 | 0.23512 | 0.23512 | 0.0 | 5.30 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.02 Other | | 0.3875 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 1412956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412956 -379.22933 -379.22933 -144.79984 -196.218 -25.744899 -212.43663 -379.22933 0 1413000 -379.22942 -379.22942 -1.0600516 -3.4409844 0.13403218 0.12679729 -379.22942 0 1413100 -379.22944 -379.22944 8.1241954 8.3791065 19.948267 -3.954787 -379.22944 0 1413200 -379.22945 -379.22945 0.12852631 -0.43949365 0.82934612 -0.0042735365 -379.22945 0 1413300 -379.22945 -379.22945 0.13750031 0.31214745 -0.18283999 0.28319348 -379.22945 0 1413400 -379.22945 -379.22945 -0.014423916 -0.0042275534 -0.009298306 -0.029745889 -379.22945 0 1413500 -379.22945 -379.22945 -4.2245478e-07 1.2197782e-05 1.8878772e-06 -1.5353024e-05 -379.22945 0 1413569 -379.22945 -379.22945 -1.1306602e-07 -7.8087086e-07 -2.8235011e-07 7.2402292e-07 -379.22945 0 Loop time of 5.44019 on 1 procs for 613 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 = -379.229325987 -379.229446148 -379.229446148 Force two-norm initial, final = 0.257992 1.02897e-09 Force max component initial, final = 0.187511 6.89228e-10 Final line search alpha, max atom move = 1 6.89228e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5545 | 4.5545 | 4.5545 | 0.0 | 83.72 Neigh | 0.25644 | 0.25644 | 0.25644 | 0.0 | 4.71 Comm | 0.18434 | 0.18434 | 0.18434 | 0.0 | 3.39 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.32 Other | | 0.4271 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1413569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413569 -379.23808 -379.23808 -63.447193 -14.31768 -35.995598 -140.0283 -379.23808 0 1413600 -379.23812 -379.23812 3.070419 2.104727 1.7634317 5.3430982 -379.23812 0 1413700 -379.23812 -379.23812 -0.73563981 -0.83306255 0.19226141 -1.5661183 -379.23812 0 1413800 -379.23812 -379.23812 -0.0017498073 0.038553918 -0.062983893 0.019180553 -379.23812 0 1413900 -379.23812 -379.23812 0.00024102351 -0.00046473852 0.00071823847 0.00046957057 -379.23812 0 1414000 -379.23812 -379.23812 -4.7950731e-08 -7.8992299e-07 1.0469844e-06 -4.0091358e-07 -379.23812 0 1414100 -379.23812 -379.23812 2.9334746e-09 3.8312953e-09 3.3241909e-10 4.6367093e-09 -379.23812 0 1414123 -379.23812 -379.23812 7.4980394e-09 1.1390455e-08 8.3188194e-09 2.7848443e-09 -379.23812 0 Loop time of 4.88173 on 1 procs for 554 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 = -379.238077621 -379.238122059 -379.238122059 Force two-norm initial, final = 0.131469 1.295e-11 Force max component initial, final = 0.123585 1.00525e-11 Final line search alpha, max atom move = 1 1.00525e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3101 | 4.3101 | 4.3101 | 0.0 | 88.29 Neigh | 0.06956 | 0.06956 | 0.06956 | 0.0 | 1.42 Comm | 0.18333 | 0.18333 | 0.18333 | 0.0 | 3.76 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.03 Other | | 0.3173 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1414123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414123 -379.26535 -379.26535 -122.21571 200.75501 -123.48625 -443.9159 -379.26535 0 1414200 -379.26573 -379.26573 -24.103541 -3.3711502 -38.330235 -30.609237 -379.26573 0 1414300 -379.26574 -379.26574 -1.4057555 1.6426917 -1.9109189 -3.9490392 -379.26574 0 1414400 -379.26574 -379.26574 0.64315525 0.84738922 -0.022391766 1.1044683 -379.26574 0 1414500 -379.26574 -379.26574 0.076687411 0.14546758 0.66770868 -0.58311403 -379.26574 0 1414600 -379.26574 -379.26574 -0.076258368 0.09102077 -0.15343843 -0.16635744 -379.26574 0 1414700 -379.26574 -379.26574 -0.0038170469 -0.0085121779 -0.019471524 0.016532561 -379.26574 0 1414760 -379.26574 -379.26574 0.002243375 -0.010265007 0.02371772 -0.0067225878 -379.26574 0 Loop time of 5.71854 on 1 procs for 637 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 = -379.26535319 -379.265740227 -379.265740227 Force two-norm initial, final = 0.450329 2.3698e-05 Force max component initial, final = 0.391769 2.09304e-05 Final line search alpha, max atom move = 1 2.09304e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8239 | 4.8239 | 4.8239 | 0.0 | 84.36 Neigh | 0.22573 | 0.22573 | 0.22573 | 0.0 | 3.95 Comm | 0.18631 | 0.18631 | 0.18631 | 0.0 | 3.26 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Modify | 0.017707 | 0.017707 | 0.017707 | 0.0 | 0.31 Other | | 0.4642 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 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 : 1414760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414760 -379.30874 -379.30874 -79.198832 345.93402 -184.97049 -398.56003 -379.30874 0 1414800 -379.30925 -379.30925 -6.1528749 8.3441854 -16.550861 -10.251949 -379.30925 0 1414900 -379.30929 -379.30929 -7.5681102 -9.3896241 -7.2856257 -6.0290807 -379.30929 0 1415000 -379.30929 -379.30929 -0.21259077 0.40627145 -0.1178974 -0.92614638 -379.30929 0 1415100 -379.30929 -379.30929 0.0027822547 0.0073764321 -0.0016858465 0.0026561785 -379.30929 0 1415181 -379.30929 -379.30929 -1.2900776e-05 -0.00019767631 -6.536152e-05 0.0002243355 -379.30929 0 Loop time of 3.91869 on 1 procs for 421 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 = -379.3087377 -379.309290802 -379.309290802 Force two-norm initial, final = 0.506358 3.92246e-07 Force max component initial, final = 0.351706 1.97977e-07 Final line search alpha, max atom move = 1 1.97977e-07 Iterations, force evaluations = 421 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1488 | 3.1488 | 3.1488 | 0.0 | 80.35 Neigh | 0.25739 | 0.25739 | 0.25739 | 0.0 | 6.57 Comm | 0.24423 | 0.24423 | 0.24423 | 0.0 | 6.23 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.02 Other | | 0.2672 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1415181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415181 -379.36563 -379.36563 -127.45094 365.78538 -227.06875 -521.06946 -379.36563 0 1415200 -379.36642 -379.36642 -18.019982 -20.99575 15.92793 -48.992128 -379.36642 0 1415300 -379.36657 -379.36657 0.31289398 -0.092782675 -0.40179374 1.4332584 -379.36657 0 1415400 -379.36658 -379.36658 -0.13079405 -0.059759804 -0.27028639 -0.062335951 -379.36658 0 1415500 -379.36658 -379.36658 -0.063656457 -0.073275722 -0.058829046 -0.058864604 -379.36658 0 1415600 -379.36658 -379.36658 0.010162528 0.006539049 0.01519425 0.0087542842 -379.36658 0 1415700 -379.36658 -379.36658 3.7032067e-06 -1.6604405e-05 -4.9457168e-06 3.2659742e-05 -379.36658 0 1415800 -379.36658 -379.36658 3.4255532e-08 4.380264e-08 1.8208614e-08 4.0755342e-08 -379.36658 0 1415900 -379.36658 -379.36658 -6.7120839e-09 -3.9129461e-09 -1.0583889e-08 -5.6394167e-09 -379.36658 0 1415991 -379.36658 -379.36658 -1.5374041e-09 -2.9543423e-09 -4.8530797e-09 3.1952098e-09 -379.36658 0 Loop time of 7.25315 on 1 procs for 810 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 = -379.36562986 -379.366579131 -379.366579131 Force two-norm initial, final = 0.614907 6.86484e-12 Force max component initial, final = 0.459782 4.28225e-12 Final line search alpha, max atom move = 1 4.28225e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1126 | 6.1126 | 6.1126 | 0.0 | 84.27 Neigh | 0.27813 | 0.27813 | 0.27813 | 0.0 | 3.83 Comm | 0.24471 | 0.24471 | 0.24471 | 0.0 | 3.37 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017502 | 0.0017502 | 0.0017502 | 0.0 | 0.02 Other | | 0.6157 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1415991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415991 -379.4323 -379.4323 -144.99759 512.24276 -309.629 -637.60653 -379.4323 0 1416000 -379.43312 -379.43312 90.40808 132.49256 -31.483003 170.21468 -379.43312 0 1416100 -379.43366 -379.43366 15.098631 6.4739669 3.0981888 35.723738 -379.43366 0 1416200 -379.43368 -379.43368 1.1781022 1.9387 0.34826722 1.2473394 -379.43368 0 1416300 -379.43368 -379.43368 0.44339082 -0.39645444 0.56755849 1.1590684 -379.43368 0 1416400 -379.43368 -379.43368 0.049106723 0.081105551 0.040661947 0.025552673 -379.43368 0 1416500 -379.43368 -379.43368 0.00012358816 0.00053891509 0.00041854772 -0.00058669834 -379.43368 0 1416557 -379.43368 -379.43368 -0.00031802041 -0.00037353528 -0.0003864295 -0.00019409645 -379.43368 0 Loop time of 5.38767 on 1 procs for 566 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 = -379.432303792 -379.433678693 -379.433678693 Force two-norm initial, final = 0.790674 5.31316e-07 Force max component initial, final = 0.562551 3.40953e-07 Final line search alpha, max atom move = 1 3.40953e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0064 | 4.0064 | 4.0064 | 0.0 | 74.36 Neigh | 0.57178 | 0.57178 | 0.57178 | 0.0 | 10.61 Comm | 0.24359 | 0.24359 | 0.24359 | 0.0 | 4.52 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.02 Other | | 0.5643 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 1416557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416557 -379.50237 -379.50237 -173.56784 540.66001 -393.91383 -667.44969 -379.50237 0 1416600 -379.50378 -379.50378 -20.281584 -23.75641 -20.567858 -16.520483 -379.50378 0 1416700 -379.50391 -379.50391 0.29114836 0.37468517 -0.43217893 0.93093883 -379.50391 0 1416800 -379.50391 -379.50391 0.24882187 -0.16032123 -0.40919692 1.3159838 -379.50391 0 1416900 -379.50391 -379.50391 0.00098216526 0.38717386 0.12384993 -0.5080773 -379.50391 0 1416962 -379.50391 -379.50391 0.024826294 0.023426672 0.026758759 0.024293452 -379.50391 0 Loop time of 3.93504 on 1 procs for 405 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 = -379.502365205 -379.50390976 -379.50390976 Force two-norm initial, final = 0.853231 5.48089e-05 Force max component initial, final = 0.58881 2.36074e-05 Final line search alpha, max atom move = 1 2.36074e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0522 | 3.0522 | 3.0522 | 0.0 | 77.57 Neigh | 0.37477 | 0.37477 | 0.37477 | 0.0 | 9.52 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 3.24 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.02 Other | | 0.3796 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1416962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416962 -379.56786 -379.56786 -68.750033 701.76439 -396.32774 -511.68675 -379.56786 0 1417000 -379.56895 -379.56895 33.679019 29.388153 28.558131 43.090772 -379.56895 0 1417100 -379.56905 -379.56905 5.6982141 13.504943 12.485165 -8.895465 -379.56905 0 1417200 -379.56905 -379.56905 0.16176943 3.89662 1.2303909 -4.6417026 -379.56905 0 1417300 -379.56905 -379.56905 0.048346655 0.19100431 0.084052711 -0.13001706 -379.56905 0 1417333 -379.56905 -379.56905 0.048199506 0.059188494 0.04184525 0.043564774 -379.56905 0 Loop time of 3.95539 on 1 procs for 371 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 = -379.567858722 -379.569049568 -379.569049568 Force two-norm initial, final = 0.857503 9.13571e-05 Force max component initial, final = 0.618995 5.21848e-05 Final line search alpha, max atom move = 1 5.21848e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8805 | 2.8805 | 2.8805 | 0.0 | 72.82 Neigh | 0.69995 | 0.69995 | 0.69995 | 0.0 | 17.70 Comm | 0.16588 | 0.16588 | 0.16588 | 0.0 | 4.19 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.2081 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 148 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 : 1417333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417333 -379.61938 -379.61938 -66.640666 631.7793 -433.17383 -398.52747 -379.61938 0 1417400 -379.62023 -379.62023 -4.63036 -1.9490261 -3.6535728 -8.288481 -379.62023 0 1417500 -379.62026 -379.62026 -0.17319931 0.054448113 -0.28475875 -0.2892873 -379.62026 0 1417600 -379.62026 -379.62026 0.44625969 0.45758122 0.49868496 0.38251288 -379.62026 0 1417700 -379.62026 -379.62026 -0.38355361 -0.33390795 -0.32305712 -0.49369577 -379.62026 0 1417800 -379.62026 -379.62026 -0.0041610707 -0.015569863 -0.040492466 0.043579117 -379.62026 0 1417900 -379.62026 -379.62026 -0.015908585 0.40565503 -0.12302052 -0.33036027 -379.62026 0 1418000 -379.62026 -379.62026 -0.00090453153 -0.006274086 -0.025401076 0.028961567 -379.62026 0 1418100 -379.62026 -379.62026 0.00015706913 0.0007367226 0.00068018592 -0.00094570113 -379.62026 0 1418200 -379.62026 -379.62026 4.7979064e-07 -2.9552742e-05 -1.2790265e-06 3.227114e-05 -379.62026 0 1418300 -379.62026 -379.62026 1.1325142e-06 1.0329243e-06 1.019743e-06 1.3448751e-06 -379.62026 0 1418400 -379.62026 -379.62026 4.6510186e-08 -1.1425074e-07 2.7412911e-07 -2.0347817e-08 -379.62026 0 1418482 -379.62026 -379.62026 2.3099727e-09 4.6321813e-09 2.0955018e-10 2.0881866e-09 -379.62026 0 Loop time of 10.4637 on 1 procs for 1149 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 = -379.619384765 -379.620258391 -379.620258391 Force two-norm initial, final = 0.772527 4.9492e-12 Force max component initial, final = 0.557231 4.08386e-12 Final line search alpha, max atom move = 1 4.08386e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4603 | 8.4603 | 8.4603 | 0.0 | 80.85 Neigh | 0.54654 | 0.54654 | 0.54654 | 0.0 | 5.22 Comm | 0.33954 | 0.33954 | 0.33954 | 0.0 | 3.24 Output | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.16 Modify | 0.035125 | 0.035125 | 0.035125 | 0.0 | 0.34 Other | | 1.066 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 122 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 : 1418482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418482 -379.6495 -379.6495 -76.89809 505.27459 -473.72142 -262.24744 -379.6495 0 1418500 -379.64984 -379.64984 -52.445316 -47.494821 -75.473134 -34.367994 -379.64984 0 1418600 -379.64988 -379.64988 -1.7373578 -2.1000388 -1.6520067 -1.4600278 -379.64988 0 1418700 -379.64988 -379.64988 -0.026229081 -0.14123349 0.00048952837 0.062056716 -379.64988 0 1418800 -379.64988 -379.64988 -0.062450226 -0.13042281 -0.017883882 -0.03904398 -379.64988 0 1418812 -379.64988 -379.64988 0.0013279018 0.00042617334 0.010016669 -0.0064591376 -379.64988 0 Loop time of 3.16799 on 1 procs for 330 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 = -379.649500433 -379.6498774 -379.6498774 Force two-norm initial, final = 0.657817 3.90603e-05 Force max component initial, final = 0.445613 9.48793e-06 Final line search alpha, max atom move = 1 9.48793e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5681 | 2.5681 | 2.5681 | 0.0 | 81.06 Neigh | 0.30349 | 0.30349 | 0.30349 | 0.0 | 9.58 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 4.49 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.1533 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1418812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418812 -379.64852 -379.64852 2.576935 484.19866 -445.65354 -30.814317 -379.64852 0 1418900 -379.64867 -379.64867 -2.3241087 -3.1065307 -0.91972504 -2.9460703 -379.64867 0 1419000 -379.64868 -379.64868 1.1844583 -1.1088643 2.4492765 2.2129626 -379.64868 0 1419100 -379.64868 -379.64868 0.52825434 0.80818326 0.087861302 0.68871847 -379.64868 0 1419200 -379.64868 -379.64868 0.11534222 0.089786579 -0.10167036 0.35791044 -379.64868 0 1419300 -379.64868 -379.64868 0.39891011 0.74849652 0.3229928 0.12524101 -379.64868 0 1419400 -379.64868 -379.64868 0.049475846 0.069502046 0.053425753 0.025499739 -379.64868 0 1419500 -379.64868 -379.64868 0.0046966704 -0.023159924 0.016229963 0.021019972 -379.64868 0 1419600 -379.64868 -379.64868 6.5783424e-05 6.5023519e-05 6.5784215e-05 6.6542539e-05 -379.64868 0 1419700 -379.64868 -379.64868 -3.8216983e-08 -1.2351002e-07 1.0745723e-07 -9.8598158e-08 -379.64868 0 1419800 -379.64868 -379.64868 -1.2585194e-08 -1.7175668e-08 -1.5049996e-09 -1.9074914e-08 -379.64868 0 1419824 -379.64868 -379.64868 -6.432589e-10 -1.2666272e-09 4.3167865e-10 -1.0948281e-09 -379.64868 0 Loop time of 8.85039 on 1 procs for 1012 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 = -379.648519215 -379.648678063 -379.648678063 Force two-norm initial, final = 0.581724 2.78946e-12 Force max component initial, final = 0.427 1.1167e-12 Final line search alpha, max atom move = 1 1.1167e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.558 | 7.558 | 7.558 | 0.0 | 85.40 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 1.62 Comm | 0.22216 | 0.22216 | 0.22216 | 0.0 | 2.51 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.034926 | 0.034926 | 0.034926 | 0.0 | 0.39 Other | | 0.8919 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 1419824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419824 -379.61106 -379.61106 91.910738 328.9837 -430.05743 376.80594 -379.61106 0 1419900 -379.61158 -379.61158 21.225703 7.2568689 8.6600548 47.760186 -379.61158 0 1420000 -379.6116 -379.6116 -0.20604236 0.031191175 -0.44959606 -0.1997222 -379.6116 0 1420100 -379.61161 -379.61161 0.47774276 0.99217611 1.0165573 -0.57550515 -379.61161 0 1420200 -379.61161 -379.61161 -0.047633577 -0.10022408 -0.11641118 0.073734528 -379.61161 0 1420300 -379.61161 -379.61161 -0.083315163 0.059474101 0.18953824 -0.49895783 -379.61161 0 1420400 -379.61161 -379.61161 -0.21746702 -0.34814412 -0.13098664 -0.17327031 -379.61161 0 1420500 -379.61161 -379.61161 -0.0084210609 -0.065879675 -0.013926922 0.054543413 -379.61161 0 1420600 -379.61161 -379.61161 -0.080788851 -0.072192139 -0.11650837 -0.053666042 -379.61161 0 1420618 -379.61161 -379.61161 -0.00051166635 0.00090195444 0.0030626481 -0.0054996016 -379.61161 0 Loop time of 7.71254 on 1 procs for 794 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 = -379.611057138 -379.61160638 -379.61160638 Force two-norm initial, final = 0.590829 7.33871e-06 Force max component initial, final = 0.379255 4.84962e-06 Final line search alpha, max atom move = 1 4.84962e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0332 | 6.0332 | 6.0332 | 0.0 | 78.23 Neigh | 0.75004 | 0.75004 | 0.75004 | 0.0 | 9.72 Comm | 0.30499 | 0.30499 | 0.30499 | 0.0 | 3.95 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.03 Other | | 0.6219 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 150 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 : 1420618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420618 -379.5364 -379.5364 183.29505 171.11606 -339.15373 717.92281 -379.5364 0 1420700 -379.53806 -379.53806 -4.1155167 -26.133173 28.991956 -15.205334 -379.53806 0 1420800 -379.5381 -379.5381 1.5610911 3.9728669 2.0559093 -1.3455029 -379.5381 0 1420900 -379.5381 -379.5381 -0.54444415 -0.45651889 -0.37361256 -0.80320098 -379.5381 0 1421000 -379.5381 -379.5381 0.015047537 0.024046071 -0.029340935 0.050437474 -379.5381 0 1421100 -379.5381 -379.5381 -0.0024092813 -0.036804849 0.020499936 0.0090770687 -379.5381 0 1421200 -379.5381 -379.5381 0.0011005978 0.00025809831 0.0019953688 0.0010483262 -379.5381 0 1421250 -379.5381 -379.5381 -3.268447e-05 -1.7286824e-06 -5.6302891e-05 -4.0021837e-05 -379.5381 0 Loop time of 5.92515 on 1 procs for 632 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 = -379.536403589 -379.538099274 -379.538099274 Force two-norm initial, final = 0.743837 1.23689e-07 Force max component initial, final = 0.63316 4.96706e-08 Final line search alpha, max atom move = 1 4.96706e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7538 | 4.7538 | 4.7538 | 0.0 | 80.23 Neigh | 0.43984 | 0.43984 | 0.43984 | 0.0 | 7.42 Comm | 0.18834 | 0.18834 | 0.18834 | 0.0 | 3.18 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.03 Other | | 0.5414 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 1421250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421250 -379.42797 -379.42797 223.30905 -25.782229 -289.56357 985.27295 -379.42797 0 1421300 -379.43111 -379.43111 103.1862 66.435462 34.925507 208.19762 -379.43111 0 1421400 -379.43124 -379.43124 -2.6546291 -3.4570818 0.34058128 -4.8473867 -379.43124 0 1421500 -379.43125 -379.43125 1.940716 3.4912919 3.9686473 -1.6377913 -379.43125 0 1421600 -379.43125 -379.43125 0.29003596 0.14805301 0.36859464 0.35346024 -379.43125 0 1421700 -379.43125 -379.43125 -0.034019365 -0.030955559 -0.032492211 -0.038610323 -379.43125 0 1421800 -379.43125 -379.43125 -2.2006642e-05 3.8673124e-05 -8.8574679e-05 -1.611837e-05 -379.43125 0 1421900 -379.43125 -379.43125 2.3739948e-06 3.6728925e-06 1.1082947e-06 2.3407971e-06 -379.43125 0 1422000 -379.43125 -379.43125 8.3472755e-08 6.4820304e-08 8.9280063e-08 9.6317898e-08 -379.43125 0 1422100 -379.43125 -379.43125 -9.3304782e-09 -9.5766278e-09 -1.7779824e-08 -6.3498235e-10 -379.43125 0 1422112 -379.43125 -379.43125 -6.3951281e-09 -2.0827201e-09 -1.6878376e-08 -2.2428856e-10 -379.43125 0 Loop time of 8.07202 on 1 procs for 862 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 = -379.427973988 -379.431251396 -379.431251396 Force two-norm initial, final = 0.950922 1.62619e-11 Force max component initial, final = 0.869068 1.48919e-11 Final line search alpha, max atom move = 1 1.48919e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.305 | 6.305 | 6.305 | 0.0 | 78.11 Neigh | 0.58423 | 0.58423 | 0.58423 | 0.0 | 7.24 Comm | 0.45968 | 0.45968 | 0.45968 | 0.0 | 5.69 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.02 Other | | 0.7208 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 1422112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422112 -379.2915 -379.2915 256.54009 -203.72173 -275.42417 1248.7662 -379.2915 0 1422200 -379.29652 -379.29652 76.604351 50.063757 101.60887 78.140426 -379.29652 0 1422300 -379.29655 -379.29655 0.29702631 1.0457133 0.86626526 -1.0208997 -379.29655 0 1422400 -379.29656 -379.29656 0.46158286 0.084678314 1.1531041 0.14696613 -379.29656 0 1422500 -379.29656 -379.29656 0.0025291656 0.012929471 0.044883594 -0.050225568 -379.29656 0 1422598 -379.29656 -379.29656 0.0001925621 0.0004299052 -0.0023074336 0.0024552147 -379.29656 0 Loop time of 4.73126 on 1 procs for 486 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 = -379.291496955 -379.296557765 -379.296557765 Force two-norm initial, final = 1.19814 3.21105e-06 Force max component initial, final = 1.10168 2.16555e-06 Final line search alpha, max atom move = 1 2.16555e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7492 | 3.7492 | 3.7492 | 0.0 | 79.24 Neigh | 0.44039 | 0.44039 | 0.44039 | 0.0 | 9.31 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 3.50 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.02 Other | | 0.3746 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 117 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 : 1422598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422598 -379.1367 -379.1367 368.24891 -313.85866 -214.73675 1633.3421 -379.1367 0 1422600 -379.13736 -379.13736 318.77608 506.8072 482.60906 -33.088027 -379.13736 0 1422700 -379.14379 -379.14379 87.710376 128.56113 130.62313 3.946868 -379.14379 0 1422800 -379.14392 -379.14392 -1.8161421 -2.6494258 -2.5437277 -0.25527274 -379.14392 0 1422900 -379.14393 -379.14393 1.0424982 4.6890647 2.6921552 -4.2537253 -379.14393 0 1423000 -379.14393 -379.14393 -0.023219057 -0.0061061404 0.38939793 -0.45294896 -379.14393 0 1423100 -379.14393 -379.14393 -0.025025674 -0.03139651 -0.025170412 -0.018510099 -379.14393 0 1423200 -379.14393 -379.14393 0.00091568199 0.0043519549 0.00029020523 -0.0018951141 -379.14393 0 1423263 -379.14393 -379.14393 -1.1503875e-05 0.0010606852 -3.4528515e-05 -0.0010606683 -379.14393 0 Loop time of 6.74471 on 1 procs for 665 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 = -379.13670074 -379.143934966 -379.143934966 Force two-norm initial, final = 1.53806 1.81755e-06 Force max component initial, final = 1.44126 9.36432e-07 Final line search alpha, max atom move = 1 9.36432e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0548 | 5.0548 | 5.0548 | 0.0 | 74.95 Neigh | 0.91949 | 0.91949 | 0.91949 | 0.0 | 13.63 Comm | 0.19855 | 0.19855 | 0.19855 | 0.0 | 2.94 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.017812 | 0.017812 | 0.017812 | 0.0 | 0.26 Other | | 0.5537 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 216 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423263 -378.97601 -378.97601 362.29436 -346.95894 -160.56718 1594.4092 -378.97601 0 1423300 -378.98346 -378.98346 16.012244 97.97714 32.68449 -82.624898 -378.98346 0 1423400 -378.98407 -378.98407 9.0485396 4.3348912 -6.2418029 29.052531 -378.98407 0 1423500 -378.98414 -378.98414 3.4114315 1.6446081 2.1288026 6.460884 -378.98414 0 1423600 -378.98414 -378.98414 3.6989034 3.1014258 1.4705625 6.524722 -378.98414 0 1423700 -378.98414 -378.98414 0.13566271 0.2061836 0.068108258 0.13269626 -378.98414 0 1423800 -378.98414 -378.98414 -0.0061582311 -0.0091529642 -0.0075165787 -0.0018051505 -378.98414 0 1423900 -378.98414 -378.98414 -1.8949191e-05 4.3164257e-05 0.0005930397 -0.00069305154 -378.98414 0 1424000 -378.98414 -378.98414 -3.1721453e-07 -8.2191983e-06 1.286423e-05 -5.5966752e-06 -378.98414 0 1424100 -378.98414 -378.98414 1.8593759e-08 3.9152805e-08 -6.4873951e-08 8.1502422e-08 -378.98414 0 1424101 -378.98414 -378.98414 -1.9745299e-07 -1.8583262e-07 -2.6865072e-07 -1.3787562e-07 -378.98414 0 Loop time of 8.09234 on 1 procs for 838 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 = -378.976014655 -378.984140378 -378.984140378 Force two-norm initial, final = 1.51276 3.13794e-10 Force max component initial, final = 1.40733 2.37214e-10 Final line search alpha, max atom move = 1 2.37214e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1049 | 6.1049 | 6.1049 | 0.0 | 75.44 Neigh | 0.94532 | 0.94532 | 0.94532 | 0.0 | 11.68 Comm | 0.20587 | 0.20587 | 0.20587 | 0.0 | 2.54 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.02 Other | | 0.8341 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 192 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424101 -378.8189 -378.8189 406.66072 -373.70612 -61.542783 1655.2311 -378.8189 0 1424200 -378.82643 -378.82643 49.500599 41.56737 4.201328 102.7331 -378.82643 0 1424300 -378.82654 -378.82654 -4.3682566 5.2608101 -4.3813178 -13.984262 -378.82654 0 1424400 -378.82654 -378.82654 0.7518901 0.69146291 0.71926452 0.84494288 -378.82654 0 1424500 -378.82654 -378.82654 -0.040719639 -0.042735474 -0.046260506 -0.033162937 -378.82654 0 1424600 -378.82654 -378.82654 -0.019907909 -0.025836627 -0.020418345 -0.013468755 -378.82654 0 1424700 -378.82654 -378.82654 -0.00020210016 -0.00026249755 -0.00020633887 -0.00013746406 -378.82654 0 1424800 -378.82654 -378.82654 -3.9032417e-06 -5.1034082e-06 -3.5315629e-06 -3.0747539e-06 -378.82654 0 1424900 -378.82654 -378.82654 5.4547866e-09 2.2497174e-09 9.4862534e-09 4.6283891e-09 -378.82654 0 1424988 -378.82654 -378.82654 3.645041e-09 6.0243844e-09 9.3481001e-10 3.9759287e-09 -378.82654 0 Loop time of 8.29936 on 1 procs for 887 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 = -378.818903876 -378.826541964 -378.826541964 Force two-norm initial, final = 1.56333 6.83102e-12 Force max component initial, final = 1.46155 5.32247e-12 Final line search alpha, max atom move = 1 5.32247e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5206 | 6.5206 | 6.5206 | 0.0 | 78.57 Neigh | 0.71321 | 0.71321 | 0.71321 | 0.0 | 8.59 Comm | 0.30928 | 0.30928 | 0.30928 | 0.0 | 3.73 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.02 Other | | 0.754 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 156 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 : 1424988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424988 -378.67056 -378.67056 344.40551 -473.71336 -28.902586 1535.8325 -378.67056 0 1425000 -378.6758 -378.6758 -77.467553 -56.638743 -22.703679 -153.06024 -378.6758 0 1425100 -378.67714 -378.67714 -0.73735752 18.56964 -3.4690407 -17.312671 -378.67714 0 1425200 -378.6772 -378.6772 1.2275711 1.0215171 1.2957789 1.3654173 -378.6772 0 1425300 -378.67721 -378.67721 0.36178175 0.62318016 0.099631996 0.36253309 -378.67721 0 1425400 -378.67721 -378.67721 -0.072733817 0.2358284 0.42447496 -0.87850481 -378.67721 0 1425485 -378.67721 -378.67721 -0.007813807 0.0045278962 -0.017444761 -0.010524556 -378.67721 0 Loop time of 4.85845 on 1 procs for 497 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 = -378.670559896 -378.677205774 -378.677205774 Force two-norm initial, final = 1.47997 1.8837e-05 Force max component initial, final = 1.3566 1.54125e-05 Final line search alpha, max atom move = 1 1.54125e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6458 | 3.6458 | 3.6458 | 0.0 | 75.04 Neigh | 0.59708 | 0.59708 | 0.59708 | 0.0 | 12.29 Comm | 0.18459 | 0.18459 | 0.18459 | 0.0 | 3.80 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.017309 | 0.017309 | 0.017309 | 0.0 | 0.36 Other | | 0.4134 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 130 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 : 1425485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425485 -378.53595 -378.53595 342.65312 -363.60597 7.9486211 1383.6167 -378.53595 0 1425500 -378.54062 -378.54062 89.248896 -28.426148 145.39464 150.7782 -378.54062 0 1425600 -378.54139 -378.54139 -11.130074 -15.249012 9.7191016 -27.860313 -378.54139 0 1425700 -378.54141 -378.54141 -0.071787878 2.7778944 2.4572301 -5.4504881 -378.54141 0 1425800 -378.54141 -378.54141 0.12047534 0.95852265 1.7491358 -2.3462324 -378.54141 0 1425900 -378.54141 -378.54141 0.41927849 0.65275557 0.363607 0.24147291 -378.54141 0 1426000 -378.54141 -378.54141 -0.011380675 0.02328119 -0.12487628 0.067453067 -378.54141 0 1426100 -378.54141 -378.54141 0.016037799 0.067031962 -0.0056027657 -0.0133158 -378.54141 0 1426108 -378.54141 -378.54141 -0.013977403 0.034133487 -0.065768579 -0.010297117 -378.54141 0 Loop time of 5.81857 on 1 procs for 623 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 = -378.535953884 -378.541410877 -378.541410877 Force two-norm initial, final = 1.3207 6.96048e-05 Force max component initial, final = 1.22253 5.81247e-05 Final line search alpha, max atom move = 1 5.81247e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6498 | 4.6498 | 4.6498 | 0.0 | 79.91 Neigh | 0.46831 | 0.46831 | 0.46831 | 0.0 | 8.05 Comm | 0.21123 | 0.21123 | 0.21123 | 0.0 | 3.63 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.035123 | 0.035123 | 0.035123 | 0.0 | 0.60 Other | | 0.4538 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 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 : 1426108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426108 -378.41955 -378.41955 259.68452 -384.5412 -39.51279 1203.1075 -378.41955 0 1426200 -378.42344 -378.42344 50.991837 17.391361 2.0193367 133.56481 -378.42344 0 1426300 -378.42358 -378.42358 13.253975 0.77029483 2.7892906 36.202339 -378.42358 0 1426400 -378.42359 -378.42359 -3.5904434 -5.5082003 -3.6652337 -1.5978961 -378.42359 0 1426500 -378.42359 -378.42359 -0.52197215 0.56490947 -1.6803488 -0.45047716 -378.42359 0 1426600 -378.42359 -378.42359 -0.11444071 0.41769443 -1.1666064 0.40558986 -378.42359 0 1426700 -378.42359 -378.42359 -0.12568722 -0.0033329489 -0.25489856 -0.11883016 -378.42359 0 1426800 -378.42359 -378.42359 0.043353521 0.30400561 -0.094635333 -0.079309712 -378.42359 0 1426877 -378.42359 -378.42359 0.056325223 0.05136974 0.085802025 0.031803905 -378.42359 0 Loop time of 8.52924 on 1 procs for 769 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 = -378.419546524 -378.423590664 -378.423590664 Force two-norm initial, final = 1.16437 9.33292e-05 Force max component initial, final = 1.06339 7.58525e-05 Final line search alpha, max atom move = 1 7.58525e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7203 | 5.7203 | 5.7203 | 0.0 | 67.07 Neigh | 1.7844 | 1.7844 | 1.7844 | 0.0 | 20.92 Comm | 0.40283 | 0.40283 | 0.40283 | 0.0 | 4.72 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.02 Other | | 0.6195 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 397 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426877 -378.32393 -378.32393 288.9634 -270.72904 51.006573 1086.6127 -378.32393 0 1426900 -378.32651 -378.32651 -133.07232 -120.17706 -182.5578 -96.48211 -378.32651 0 1427000 -378.32707 -378.32707 19.679022 68.11935 28.767574 -37.849858 -378.32707 0 1427100 -378.32716 -378.32716 -1.3200661 -1.5980491 -1.4221139 -0.94003535 -378.32716 0 1427200 -378.32717 -378.32717 1.816801 2.7897669 0.79995912 1.8606771 -378.32717 0 1427300 -378.32717 -378.32717 0.16204249 -0.37035331 -0.2679446 1.1244254 -378.32717 0 1427400 -378.32717 -378.32717 0.22645256 0.25743755 0.09624667 0.32567346 -378.32717 0 1427500 -378.32717 -378.32717 0.23770024 0.29927748 0.31566525 0.098157973 -378.32717 0 1427600 -378.32717 -378.32717 -0.067827259 -0.023816661 0.0081107724 -0.18777589 -378.32717 0 1427624 -378.32717 -378.32717 -0.0018789837 0.006952549 -0.0054017309 -0.0071877691 -378.32717 0 Loop time of 7.20598 on 1 procs for 747 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 = -378.323929537 -378.32716677 -378.32716677 Force two-norm initial, final = 1.02889 1.04098e-05 Force max component initial, final = 0.960665 6.35436e-06 Final line search alpha, max atom move = 1 6.35436e-06 Iterations, force evaluations = 747 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8242 | 5.8242 | 5.8242 | 0.0 | 80.82 Neigh | 0.76845 | 0.76845 | 0.76845 | 0.0 | 10.66 Comm | 0.25428 | 0.25428 | 0.25428 | 0.0 | 3.53 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.02 Other | | 0.357 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 168 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 : 1427624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427624 -378.25156 -378.25156 148.47718 -299.04647 -19.683053 764.16106 -378.25156 0 1427700 -378.25332 -378.25332 11.551244 25.347805 16.670775 -7.3648466 -378.25332 0 1427800 -378.25337 -378.25337 5.8836008 5.0598074 6.9694526 5.6215423 -378.25337 0 1427900 -378.25337 -378.25337 2.932943 1.8421939 3.9446193 3.0120156 -378.25337 0 1428000 -378.25337 -378.25337 0.21196117 0.21389501 0.40846112 0.013527374 -378.25337 0 1428100 -378.25337 -378.25337 0.00067492654 -0.0041943162 0.00033531534 0.0058837805 -378.25337 0 1428200 -378.25337 -378.25337 8.9692838e-05 -0.00088242408 0.00063489067 0.00051661193 -378.25337 0 1428229 -378.25337 -378.25337 -0.00011295593 -9.1306e-05 -0.00011875637 -0.00012880541 -378.25337 0 Loop time of 5.59929 on 1 procs for 605 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 = -378.251560525 -378.253370285 -378.253370285 Force two-norm initial, final = 0.754377 2.90426e-07 Force max component initial, final = 0.675808 1.13905e-07 Final line search alpha, max atom move = 1 1.13905e-07 Iterations, force evaluations = 605 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5563 | 4.5563 | 4.5563 | 0.0 | 81.37 Neigh | 0.42796 | 0.42796 | 0.42796 | 0.0 | 7.64 Comm | 0.08967 | 0.08967 | 0.08967 | 0.0 | 1.60 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.02 Other | | 0.5238 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1428229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428229 -378.20165 -378.20165 103.11394 -168.74606 27.969311 450.11856 -378.20165 0 1428300 -378.20245 -378.20245 4.0357053 3.0987398 4.2194105 4.7889655 -378.20245 0 1428400 -378.20248 -378.20248 2.1858641 0.18800949 -0.52739313 6.896976 -378.20248 0 1428500 -378.20248 -378.20248 -0.26133696 -0.13154454 -0.61273913 -0.039727223 -378.20248 0 1428551 -378.20248 -378.20248 0.00013037979 0.0034804095 0.0080433464 -0.011132617 -378.20248 0 Loop time of 3.03183 on 1 procs for 322 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 = -378.201652761 -378.202482926 -378.202482926 Force two-norm initial, final = 0.447741 2.01026e-05 Force max component initial, final = 0.398151 9.84713e-06 Final line search alpha, max atom move = 1 9.84713e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5006 | 2.5006 | 2.5006 | 0.0 | 82.48 Neigh | 0.27793 | 0.27793 | 0.27793 | 0.0 | 9.17 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 3.97 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.02 Other | | 0.1322 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 1428551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428551 -378.17584 -378.17584 6.4252827 -107.84999 -6.925214 134.05105 -378.17584 0 1428600 -378.17607 -378.17607 4.0312695 1.1745379 4.3108746 6.6083962 -378.17607 0 1428700 -378.17609 -378.17609 0.69335211 0.86538985 1.9654904 -0.75082389 -378.17609 0 1428800 -378.17609 -378.17609 0.2053104 0.47675154 1.3803477 -1.241168 -378.17609 0 1428900 -378.17609 -378.17609 1.0104825 0.30353455 2.0162059 0.71170713 -378.17609 0 1429000 -378.17609 -378.17609 -0.074180089 -0.099895177 -0.072028116 -0.050616974 -378.17609 0 1429100 -378.17609 -378.17609 -0.036449177 -0.080440184 0.0051762006 -0.034083547 -378.17609 0 1429200 -378.17609 -378.17609 -0.010866477 -0.0050687478 -0.0022353611 -0.025295322 -378.17609 0 1429300 -378.17609 -378.17609 2.8553448e-06 -0.00088896159 -0.00090203576 0.0017995634 -378.17609 0 1429400 -378.17609 -378.17609 1.2907511e-05 2.9937919e-05 -1.335952e-05 2.2144134e-05 -378.17609 0 1429494 -378.17609 -378.17609 -1.0715419e-07 -1.1706727e-07 -1.3349105e-07 -7.0904257e-08 -378.17609 0 Loop time of 8.22157 on 1 procs for 943 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 = -378.175841662 -378.176093756 -378.176093756 Force two-norm initial, final = 0.167442 1.71987e-10 Force max component initial, final = 0.118592 1.18099e-10 Final line search alpha, max atom move = 1 1.18099e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6232 | 6.6232 | 6.6232 | 0.0 | 80.56 Neigh | 0.24429 | 0.24429 | 0.24429 | 0.0 | 2.97 Comm | 0.36405 | 0.36405 | 0.36405 | 0.0 | 4.43 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.02 Other | | 0.9877 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429494 -378.17496 -378.17496 26.424737 7.1358116 67.53594 4.6024589 -378.17496 0 1429500 -378.17497 -378.17497 20.764092 -3.4375924 5.9812557 59.748614 -378.17497 0 1429600 -378.17498 -378.17498 -0.47708027 -5.7278786 2.2583794 2.0382584 -378.17498 0 1429700 -378.17498 -378.17498 -0.16302547 0.26772671 -0.14978932 -0.6070138 -378.17498 0 1429800 -378.17498 -378.17498 0.043867514 0.0038990977 0.19483504 -0.067131594 -378.17498 0 1429900 -378.17498 -378.17498 0.021822183 0.042947202 -0.026750821 0.049270169 -378.17498 0 1430000 -378.17498 -378.17498 -0.012141539 -0.022723815 0.010759642 -0.024460444 -378.17498 0 1430100 -378.17498 -378.17498 0.018360977 0.0092623565 -0.021720559 0.067541133 -378.17498 0 1430200 -378.17498 -378.17498 0.071428736 0.076610536 0.065461776 0.072213895 -378.17498 0 1430285 -378.17498 -378.17498 2.7831077e-05 0.00020876383 0.00030579942 -0.00043107002 -378.17498 0 Loop time of 6.73763 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 = -378.174963381 -378.1749777 -378.1749777 Force two-norm initial, final = 0.0624328 5.16922e-07 Force max component initial, final = 0.0597507 3.81387e-07 Final line search alpha, max atom move = 1 3.81387e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0074 | 6.0074 | 6.0074 | 0.0 | 89.16 Neigh | 0.061646 | 0.061646 | 0.061646 | 0.0 | 0.91 Comm | 0.19671 | 0.19671 | 0.19671 | 0.0 | 2.92 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.03 Other | | 0.4697 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 1430285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430285 -378.19808 -378.19808 -68.635907 103.85271 71.328526 -381.08896 -378.19808 0 1430300 -378.19826 -378.19826 37.452588 -42.377294 124.47718 30.257882 -378.19826 0 1430400 -378.19833 -378.19833 1.7594175 -4.4604786 8.9508033 0.78792777 -378.19833 0 1430500 -378.19833 -378.19833 0.2725885 1.6650418 1.3528207 -2.2000969 -378.19833 0 1430600 -378.19833 -378.19833 0.13765418 0.12525374 0.2428916 0.0448172 -378.19833 0 1430700 -378.19833 -378.19833 0.0093001232 -0.0030865966 0.0098483655 0.021138601 -378.19833 0 1430724 -378.19833 -378.19833 0.0036300135 0.01282841 -0.0097477769 0.0078094072 -378.19833 0 Loop time of 4.05229 on 1 procs for 439 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.198078293 -378.198330309 -378.198330309 Force two-norm initial, final = 0.36183 1.8793e-05 Force max component initial, final = 0.337165 1.13487e-05 Final line search alpha, max atom move = 1 1.13487e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.157 | 3.157 | 3.157 | 0.0 | 77.91 Neigh | 0.3248 | 0.3248 | 0.3248 | 0.0 | 8.02 Comm | 0.2246 | 0.2246 | 0.2246 | 0.0 | 5.54 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.03 Other | | 0.3447 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 1430724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430724 -378.2453 -378.2453 -139.40432 126.39974 2.3893192 -547.002 -378.2453 0 1430800 -378.24607 -378.24607 -15.251537 56.743829 -2.9857505 -99.512691 -378.24607 0 1430900 -378.24609 -378.24609 -0.70067524 -1.1696947 -1.0633856 0.13105464 -378.24609 0 1431000 -378.24609 -378.24609 -0.22190919 0.4609293 -1.2872591 0.16060221 -378.24609 0 1431100 -378.24609 -378.24609 -0.0066672552 0.019191879 -0.086023286 0.046829641 -378.24609 0 1431200 -378.24609 -378.24609 -0.12654722 -0.16919606 -0.18406614 -0.026379447 -378.24609 0 1431300 -378.24609 -378.24609 0.00018811959 0.0010273403 -0.0018413633 0.0013783818 -378.24609 0 1431400 -378.24609 -378.24609 5.3939102e-05 5.1630074e-05 -7.6587507e-06 0.00011784598 -378.24609 0 1431500 -378.24609 -378.24609 4.2540824e-08 -7.1003412e-07 6.5081888e-07 1.8683771e-07 -378.24609 0 1431600 -378.24609 -378.24609 -3.823344e-08 -7.3380912e-08 -2.8664067e-08 -1.265534e-08 -378.24609 0 1431700 -378.24609 -378.24609 2.4978269e-09 7.9417105e-09 1.2131034e-08 -1.2579264e-08 -378.24609 0 1431736 -378.24609 -378.24609 -8.9978265e-09 -1.1156652e-08 -1.672772e-08 8.9089268e-10 -378.24609 0 Loop time of 8.89577 on 1 procs for 1012 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 = -378.245295406 -378.246092348 -378.246092348 Force two-norm initial, final = 0.514973 2.01849e-11 Force max component initial, final = 0.483922 1.4797e-11 Final line search alpha, max atom move = 1 1.4797e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6089 | 7.6089 | 7.6089 | 0.0 | 85.53 Neigh | 0.2985 | 0.2985 | 0.2985 | 0.0 | 3.36 Comm | 0.23144 | 0.23144 | 0.23144 | 0.0 | 2.60 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.03 Other | | 0.7542 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 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 : 1431736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431736 -378.31616 -378.31616 -184.85103 212.61689 10.8814 -778.05136 -378.31616 0 1431800 -378.31772 -378.31772 11.970252 15.161013 18.539478 2.2102639 -378.31772 0 1431900 -378.31778 -378.31778 0.04095337 1.6256823 -6.6699996 5.1671774 -378.31778 0 1432000 -378.31779 -378.31779 0.17334187 -1.9501697 0.026697877 2.4434974 -378.31779 0 1432100 -378.31779 -378.31779 -0.0016316801 -0.011072975 -0.015925791 0.022103725 -378.31779 0 1432200 -378.31779 -378.31779 -1.9145185e-05 6.080809e-05 0.00014579051 -0.00026403416 -378.31779 0 1432300 -378.31779 -378.31779 -1.0481165e-06 4.7291645e-07 -2.5925837e-06 -1.0246823e-06 -378.31779 0 1432400 -378.31779 -378.31779 3.2939231e-09 6.3402632e-10 8.2955355e-09 9.5220754e-10 -378.31779 0 1432500 -378.31779 -378.31779 -3.6587653e-10 4.4114238e-10 3.8665839e-10 -1.9254304e-09 -378.31779 0 1432527 -378.31779 -378.31779 9.5987594e-10 1.1817672e-09 1.0126721e-09 6.8518854e-10 -378.31779 0 Loop time of 7.46525 on 1 procs for 791 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 = -378.3161614 -378.317786284 -378.317786284 Force two-norm initial, final = 0.740188 2.47652e-12 Force max component initial, final = 0.688233 1.04507e-12 Final line search alpha, max atom move = 1 1.04507e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.475 | 5.475 | 5.475 | 0.0 | 73.34 Neigh | 0.71907 | 0.71907 | 0.71907 | 0.0 | 9.63 Comm | 0.33706 | 0.33706 | 0.33706 | 0.0 | 4.52 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Modify | 0.039089 | 0.039089 | 0.039089 | 0.0 | 0.52 Other | | 0.8946 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 158 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432527 -378.41082 -378.41082 -302.01689 174.39886 -61.076049 -1019.3735 -378.41082 0 1432600 -378.41357 -378.41357 44.098819 46.626546 71.75726 13.912651 -378.41357 0 1432700 -378.41371 -378.41371 7.148292 2.9639146 14.509789 3.9711719 -378.41371 0 1432800 -378.41372 -378.41372 -3.678198 2.2136782 -6.6757482 -6.5725241 -378.41372 0 1432900 -378.41372 -378.41372 -0.039337217 -0.068605579 0.49551265 -0.54491872 -378.41372 0 1433000 -378.41372 -378.41372 -0.0025189221 -0.00043745176 -0.0022082103 -0.0049111044 -378.41372 0 1433066 -378.41372 -378.41372 -0.007251468 -0.012570877 -0.0016750173 -0.0075085099 -378.41372 0 Loop time of 5.27055 on 1 procs for 539 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 = -378.410820125 -378.413719057 -378.413719057 Force two-norm initial, final = 0.953061 1.30591e-05 Force max component initial, final = 0.90153 1.11136e-05 Final line search alpha, max atom move = 1 1.11136e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9792 | 3.9792 | 3.9792 | 0.0 | 75.50 Neigh | 0.59399 | 0.59399 | 0.59399 | 0.0 | 11.27 Comm | 0.30739 | 0.30739 | 0.30739 | 0.0 | 5.83 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.017581 | 0.017581 | 0.017581 | 0.0 | 0.33 Other | | 0.3722 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 132 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 : 1433066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433066 -378.52841 -378.52841 -297.99569 276.67076 22.565732 -1193.2236 -378.52841 0 1433100 -378.53202 -378.53202 91.107079 147.13514 74.367203 51.818898 -378.53202 0 1433200 -378.53241 -378.53241 -22.731196 -65.217892 -8.1931557 5.2174608 -378.53241 0 1433300 -378.53245 -378.53245 -0.58627065 0.10042823 -0.77853476 -1.0807054 -378.53245 0 1433400 -378.53245 -378.53245 -1.8863805 -0.049019479 -2.4133718 -3.1967503 -378.53245 0 1433500 -378.53245 -378.53245 0.051224019 -0.3050014 0.21808969 0.24058377 -378.53245 0 1433600 -378.53245 -378.53245 0.032800809 0.011526368 0.028238329 0.058637731 -378.53245 0 1433700 -378.53245 -378.53245 0.041648196 -0.063618607 0.065008664 0.12355453 -378.53245 0 1433800 -378.53245 -378.53245 6.8024028e-05 -0.012843541 0.013115826 -6.8213079e-05 -378.53245 0 1433900 -378.53245 -378.53245 1.5635395e-07 3.4439797e-06 1.772877e-06 -4.7477948e-06 -378.53245 0 1433963 -378.53245 -378.53245 1.2571635e-08 4.3085467e-09 1.1620769e-09 3.2244282e-08 -378.53245 0 Loop time of 8.70905 on 1 procs for 897 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.528414993 -378.532454455 -378.532454455 Force two-norm initial, final = 1.12663 3.44197e-11 Force max component initial, final = 1.05498 2.85106e-11 Final line search alpha, max atom move = 1 2.85106e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.757 | 6.757 | 6.757 | 0.0 | 77.59 Neigh | 0.96044 | 0.96044 | 0.96044 | 0.0 | 11.03 Comm | 0.34876 | 0.34876 | 0.34876 | 0.0 | 4.00 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.02 Other | | 0.6404 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 209 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433963 -378.66462 -378.66462 -354.68598 318.93733 -75.890211 -1307.1051 -378.66462 0 1434000 -378.66934 -378.66934 -5.9023789 -56.384066 -31.937783 70.614712 -378.66934 0 1434100 -378.66978 -378.66978 -25.534851 -35.035399 -53.206596 11.637444 -378.66978 0 1434200 -378.66983 -378.66983 9.2964048 5.851288 7.9420006 14.095926 -378.66983 0 1434300 -378.66984 -378.66984 0.85064045 0.36985159 0.61114772 1.570922 -378.66984 0 1434400 -378.66984 -378.66984 0.05715701 0.21795422 -0.0010819331 -0.045401255 -378.66984 0 1434500 -378.66984 -378.66984 0.0001167484 0.00030996855 0.00019825661 -0.00015797997 -378.66984 0 1434600 -378.66984 -378.66984 5.74544e-07 9.3682848e-07 1.1310489e-06 -3.4424537e-07 -378.66984 0 1434700 -378.66984 -378.66984 5.6241472e-09 -3.6351985e-08 1.2180417e-07 -6.857974e-08 -378.66984 0 1434800 -378.66984 -378.66984 2.0054704e-09 1.9760459e-09 5.257612e-09 -1.2172466e-09 -378.66984 0 1434827 -378.66984 -378.66984 -1.0158455e-10 9.6917654e-10 -1.0094197e-09 -2.6451051e-10 -378.66984 0 Loop time of 9.3073 on 1 procs for 864 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 = -378.66462016 -378.669839198 -378.669839198 Force two-norm initial, final = 1.24327 2.64002e-12 Force max component initial, final = 1.15533 8.92006e-13 Final line search alpha, max atom move = 1 8.92006e-13 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4805 | 6.4805 | 6.4805 | 0.0 | 69.63 Neigh | 1.7513 | 1.7513 | 1.7513 | 0.0 | 18.82 Comm | 0.40044 | 0.40044 | 0.40044 | 0.0 | 4.30 Output | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Modify | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.02 Other | | 0.6721 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 394 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434827 -378.81518 -378.81518 -283.37531 457.54681 72.289471 -1379.9622 -378.81518 0 1434900 -378.82099 -378.82099 -44.319917 -77.22712 -1.691782 -54.04085 -378.82099 0 1435000 -378.82117 -378.82117 -3.2311209 -7.8710923 8.8711535 -10.693424 -378.82117 0 1435100 -378.82118 -378.82118 1.1238407 2.1412527 0.40987905 0.82039017 -378.82118 0 1435200 -378.82118 -378.82118 -0.56082435 -1.96897 -0.22728825 0.51378519 -378.82118 0 1435300 -378.82118 -378.82118 -0.00036172769 -0.00032954131 0.00028925956 -0.0010449013 -378.82118 0 1435400 -378.82118 -378.82118 -0.00014701714 3.0875781e-05 0.00034298027 -0.00081490747 -378.82118 0 1435500 -378.82118 -378.82118 -1.2167052e-07 1.0620323e-06 -1.0690054e-06 -3.5803844e-07 -378.82118 0 1435600 -378.82118 -378.82118 8.0294373e-07 4.4919065e-07 7.0900152e-07 1.250639e-06 -378.82118 0 1435673 -378.82118 -378.82118 2.0730996e-09 2.1590094e-09 4.7685202e-10 3.5834373e-09 -378.82118 0 Loop time of 7.87033 on 1 procs for 846 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 = -378.815184829 -378.821182795 -378.821182795 Force two-norm initial, final = 1.34117 5.76477e-12 Force max component initial, final = 1.21932 3.1668e-12 Final line search alpha, max atom move = 1 3.1668e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6021 | 6.6021 | 6.6021 | 0.0 | 83.89 Neigh | 0.57968 | 0.57968 | 0.57968 | 0.0 | 7.37 Comm | 0.28631 | 0.28631 | 0.28631 | 0.0 | 3.64 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.018161 | 0.018161 | 0.018161 | 0.0 | 0.23 Other | | 0.3838 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 138 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 : 1435673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435673 -378.97318 -378.97318 -292.57586 444.26762 105.37619 -1427.3714 -378.97318 0 1435700 -378.97886 -378.97886 32.209343 225.13768 166.00174 -294.51139 -378.97886 0 1435800 -378.97968 -378.97968 -25.308175 -27.746152 -31.770166 -16.408207 -378.97968 0 1435900 -378.97979 -378.97979 0.77345747 0.74185901 0.40422002 1.1742934 -378.97979 0 1436000 -378.97979 -378.97979 -0.037111773 -0.047476157 -0.1308363 0.066977135 -378.97979 0 1436100 -378.97979 -378.97979 -0.0098334376 -0.0084946177 -0.0034852106 -0.017520485 -378.97979 0 1436200 -378.97979 -378.97979 -3.4269399e-07 1.5344343e-06 -2.4332299e-06 -1.2928637e-07 -378.97979 0 1436201 -378.97979 -378.97979 3.6891258e-06 -2.8961183e-05 3.9888301e-05 1.4025854e-07 -378.97979 0 Loop time of 5.48812 on 1 procs for 528 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 = -378.973176558 -378.97979342 -378.97979342 Force two-norm initial, final = 1.3822 4.46908e-08 Force max component initial, final = 1.26085 3.52266e-08 Final line search alpha, max atom move = 1 3.52266e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8226 | 3.8226 | 3.8226 | 0.0 | 69.65 Neigh | 0.86818 | 0.86818 | 0.86818 | 0.0 | 15.82 Comm | 0.21534 | 0.21534 | 0.21534 | 0.0 | 3.92 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.050006 | 0.050006 | 0.050006 | 0.0 | 0.91 Other | | 0.5318 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 205 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436201 -379.13178 -379.13178 -288.7063 397.14006 146.71639 -1409.9753 -379.13178 0 1436300 -379.13831 -379.13831 -28.166705 -34.716611 1.3126189 -51.096124 -379.13831 0 1436400 -379.13844 -379.13844 2.3456048 1.9429747 1.525522 3.5683178 -379.13844 0 1436500 -379.13844 -379.13844 0.066089194 0.093992445 0.022236475 0.082038661 -379.13844 0 1436600 -379.13844 -379.13844 -0.00085863646 0.048189332 0.064484154 -0.1152494 -379.13844 0 1436642 -379.13844 -379.13844 0.0032738953 0.0061801373 0.00020867775 0.003432871 -379.13844 0 Loop time of 4.75379 on 1 procs for 441 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 = -379.131775017 -379.13843678 -379.13843678 Force two-norm initial, final = 1.35947 6.31682e-06 Force max component initial, final = 1.24513 5.45483e-06 Final line search alpha, max atom move = 1 5.45483e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4842 | 3.4842 | 3.4842 | 0.0 | 73.29 Neigh | 0.87484 | 0.87484 | 0.87484 | 0.0 | 18.40 Comm | 0.089192 | 0.089192 | 0.089192 | 0.0 | 1.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.02 Other | | 0.3044 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 206 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436642 -379.28245 -379.28245 -269.79538 313.93625 196.46414 -1319.7865 -379.28245 0 1436700 -379.28805 -379.28805 -37.755798 -19.352554 -20.214092 -73.700749 -379.28805 0 1436800 -379.28845 -379.28845 -18.227999 48.097917 -38.134696 -64.647218 -379.28845 0 1436900 -379.28848 -379.28848 -6.1094441 -6.3161902 -10.072203 -1.9399392 -379.28848 0 1437000 -379.28849 -379.28849 -0.18712205 -0.041830064 -0.42901139 -0.090524701 -379.28849 0 1437100 -379.28849 -379.28849 -0.46313451 -0.46612392 -0.14265422 -0.7806254 -379.28849 0 1437171 -379.28849 -379.28849 0.0015518616 -0.025517094 0.052423177 -0.022250498 -379.28849 0 Loop time of 6.08905 on 1 procs for 529 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 = -379.282452077 -379.288486061 -379.288486061 Force two-norm initial, final = 1.26754 5.63145e-05 Force max component initial, final = 1.16517 4.62694e-05 Final line search alpha, max atom move = 1 4.62694e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9974 | 3.9974 | 3.9974 | 0.0 | 65.65 Neigh | 1.3496 | 1.3496 | 1.3496 | 0.0 | 22.16 Comm | 0.2718 | 0.2718 | 0.2718 | 0.0 | 4.46 Output | 0.016459 | 0.016459 | 0.016459 | 0.0 | 0.27 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.02 Other | | 0.4525 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 314 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437171 -379.41645 -379.41645 -236.67311 196.67702 251.05369 -1157.75 -379.41645 0 1437200 -379.42079 -379.42079 -26.37788 -36.542694 -199.39927 156.80833 -379.42079 0 1437300 -379.42127 -379.42127 -0.49471201 -10.504104 -2.9477822 11.96775 -379.42127 0 1437400 -379.42127 -379.42127 1.1003034 2.0187267 0.66553271 0.61665063 -379.42127 0 1437500 -379.42127 -379.42127 0.0081064987 -0.029269954 0.162591 -0.10900155 -379.42127 0 1437600 -379.42127 -379.42127 0.11851497 0.39184481 0.19689904 -0.23319894 -379.42127 0 1437700 -379.42127 -379.42127 0.044398027 0.0084627334 -0.076829132 0.20156048 -379.42127 0 1437800 -379.42127 -379.42127 0.022750496 0.087090121 -0.0017665531 -0.01707208 -379.42127 0 1437900 -379.42127 -379.42127 0.0073788577 0.011322167 0.0029690417 0.0078453643 -379.42127 0 1437933 -379.42127 -379.42127 -0.0011844629 -0.0041861761 -0.0065135357 0.0071463232 -379.42127 0 Loop time of 7.00078 on 1 procs for 762 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 = -379.41645169 -379.421273054 -379.421273054 Force two-norm initial, final = 1.11158 9.41829e-06 Force max component initial, final = 1.02183 6.30856e-06 Final line search alpha, max atom move = 1 6.30856e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4807 | 5.4807 | 5.4807 | 0.0 | 78.29 Neigh | 0.48868 | 0.48868 | 0.48868 | 0.0 | 6.98 Comm | 0.43372 | 0.43372 | 0.43372 | 0.0 | 6.20 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.03 Other | | 0.5954 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1437933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437933 -379.52457 -379.52457 -212.19659 32.94934 262.26399 -931.8031 -379.52457 0 1438000 -379.52786 -379.52786 22.736225 15.182524 7.8883634 45.137788 -379.52786 0 1438100 -379.52808 -379.52808 4.0615348 2.8052917 2.3979174 6.9813952 -379.52808 0 1438200 -379.52809 -379.52809 0.029065948 1.6512961 1.5400815 -3.1041797 -379.52809 0 1438300 -379.52809 -379.52809 1.3501778 1.9924153 -0.63472102 2.6928392 -379.52809 0 1438400 -379.52809 -379.52809 0.16060041 0.14294016 0.19262023 0.14624085 -379.52809 0 1438500 -379.52809 -379.52809 0.038492178 0.040578437 0.048939989 0.025958108 -379.52809 0 1438510 -379.52809 -379.52809 0.021355508 -0.022229838 0.0096255275 0.076670834 -379.52809 0 Loop time of 6.00332 on 1 procs for 577 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 = -379.524566431 -379.528090602 -379.528090602 Force two-norm initial, final = 0.897367 7.18662e-05 Force max component initial, final = 0.82221 6.76653e-05 Final line search alpha, max atom move = 1 6.76653e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2859 | 4.2859 | 4.2859 | 0.0 | 71.39 Neigh | 0.98102 | 0.98102 | 0.98102 | 0.0 | 16.34 Comm | 0.23945 | 0.23945 | 0.23945 | 0.0 | 3.99 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.017705 | 0.017705 | 0.017705 | 0.0 | 0.29 Other | | 0.479 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 215 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438510 -379.59968 -379.59968 -128.23044 -81.240643 332.74922 -636.19992 -379.59968 0 1438600 -379.60155 -379.60155 59.600858 82.06363 92.541505 4.1974389 -379.60155 0 1438700 -379.60165 -379.60165 -0.27041231 -2.8626181 -4.4433171 6.4946982 -379.60165 0 1438800 -379.60167 -379.60167 4.4332331 6.5764457 4.6228205 2.1004333 -379.60167 0 1438900 -379.60167 -379.60167 -0.19000073 0.14139801 -2.3991341 1.6877339 -379.60167 0 1439000 -379.60167 -379.60167 0.057760456 0.1385841 -0.0040438761 0.038741146 -379.60167 0 1439054 -379.60167 -379.60167 -0.0089392189 -0.013539314 -0.029516053 0.01623771 -379.60167 0 Loop time of 5.97018 on 1 procs for 544 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 = -379.599678956 -379.601668901 -379.601668901 Force two-norm initial, final = 0.665646 3.77286e-05 Force max component initial, final = 0.561245 2.60305e-05 Final line search alpha, max atom move = 1 2.60305e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1382 | 4.1382 | 4.1382 | 0.0 | 69.31 Neigh | 1.1964 | 1.1964 | 1.1964 | 0.0 | 20.04 Comm | 0.21336 | 0.21336 | 0.21336 | 0.0 | 3.57 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.02 Other | | 0.4207 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 260 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439054 -379.63913 -379.63913 4.3430725 -194.49227 400.87298 -193.35149 -379.63913 0 1439100 -379.63953 -379.63953 -3.4956198 -23.993409 -16.652091 30.158641 -379.63953 0 1439200 -379.63956 -379.63956 -0.47441908 -0.54309146 -1.6599869 0.77982112 -379.63956 0 1439300 -379.63956 -379.63956 -0.0039439501 -0.021925875 0.46070528 -0.45061126 -379.63956 0 1439400 -379.63956 -379.63956 0.03513651 -0.025049619 -0.073690061 0.20414921 -379.63956 0 1439500 -379.63956 -379.63956 -0.0057069849 -0.0052294493 -0.0065104688 -0.0053810367 -379.63956 0 1439600 -379.63956 -379.63956 7.8466139e-08 -9.42851e-07 -1.3152574e-06 2.4935068e-06 -379.63956 0 1439700 -379.63956 -379.63956 -3.0513891e-08 -4.2465591e-08 -2.1556809e-08 -2.7519273e-08 -379.63956 0 1439800 -379.63956 -379.63956 2.4812305e-09 -6.2972773e-09 6.4392847e-09 7.3016842e-09 -379.63956 0 1439900 -379.63956 -379.63956 8.0715173e-10 1.6566522e-09 -1.569097e-11 7.8049399e-10 -379.63956 0 1439943 -379.63956 -379.63956 2.8050101e-09 7.0875471e-10 3.7240742e-09 3.9822013e-09 -379.63956 0 Loop time of 7.8514 on 1 procs for 889 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 = -379.63913017 -379.639561062 -379.639561062 Force two-norm initial, final = 0.439051 5.43571e-12 Force max component initial, final = 0.353587 3.51278e-12 Final line search alpha, max atom move = 1 3.51278e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4725 | 6.4725 | 6.4725 | 0.0 | 82.44 Neigh | 0.2665 | 0.2665 | 0.2665 | 0.0 | 3.39 Comm | 0.27063 | 0.27063 | 0.27063 | 0.0 | 3.45 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.018292 | 0.018292 | 0.018292 | 0.0 | 0.23 Other | | 0.8231 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1439943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439943 -379.64335 -379.64335 63.306306 -399.5926 385.70023 203.81129 -379.64335 0 1440000 -379.64356 -379.64356 -34.580007 -6.5031696 -21.27859 -75.958262 -379.64356 0 1440100 -379.6436 -379.6436 1.4410541 1.221076 1.8233722 1.2787142 -379.6436 0 1440200 -379.64361 -379.64361 -2.644172 -5.7876227 -2.6388607 0.49396744 -379.64361 0 1440300 -379.64361 -379.64361 -0.96181683 -1.5635434 -1.15337 -0.16853708 -379.64361 0 1440400 -379.64361 -379.64361 -0.03445705 0.016735208 -0.055982741 -0.064123618 -379.64361 0 1440500 -379.64361 -379.64361 -0.010893544 -0.016386115 -0.00085861936 -0.015435899 -379.64361 0 1440594 -379.64361 -379.64361 -0.00042415061 -0.00059062574 -0.00068459133 2.7652363e-06 -379.64361 0 Loop time of 6.32395 on 1 procs for 651 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 = -379.643354655 -379.643614812 -379.643614812 Force two-norm initial, final = 0.523206 1.14404e-06 Force max component initial, final = 0.352445 6.0372e-07 Final line search alpha, max atom move = 1 6.0372e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9281 | 4.9281 | 4.9281 | 0.0 | 77.93 Neigh | 0.61635 | 0.61635 | 0.61635 | 0.0 | 9.75 Comm | 0.1791 | 0.1791 | 0.1791 | 0.0 | 2.83 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.034525 | 0.034525 | 0.034525 | 0.0 | 0.55 Other | | 0.5656 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 158 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440594 -379.61752 -379.61752 116.39828 -543.50927 466.41186 426.29225 -379.61752 0 1440600 -379.61782 -379.61782 158.43622 181.95774 69.409452 223.94147 -379.61782 0 1440700 -379.618 -379.618 -5.9152363 -21.511401 -20.44736 24.213052 -379.618 0 1440800 -379.61802 -379.61802 1.9869716 1.0591934 1.0147125 3.8870088 -379.61802 0 1440900 -379.61802 -379.61802 -0.051341928 0.19185664 -0.33557497 -0.010307449 -379.61802 0 1441000 -379.61802 -379.61802 -0.65276209 0.060453563 -1.8372218 -0.18151802 -379.61802 0 1441100 -379.61802 -379.61802 -0.056911067 -0.012108846 -0.20092403 0.042299679 -379.61802 0 1441200 -379.61802 -379.61802 0.01606684 -0.00035327142 0.0037156305 0.04483816 -379.61802 0 1441227 -379.61802 -379.61802 -0.034905124 -0.030080275 -0.024018477 -0.050616622 -379.61802 0 Loop time of 6.35143 on 1 procs for 633 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 = -379.617515258 -379.618022415 -379.618022415 Force two-norm initial, final = 0.739373 5.82757e-05 Force max component initial, final = 0.479404 4.46435e-05 Final line search alpha, max atom move = 1 4.46435e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8845 | 4.8845 | 4.8845 | 0.0 | 76.90 Neigh | 0.77207 | 0.77207 | 0.77207 | 0.0 | 12.16 Comm | 0.16286 | 0.16286 | 0.16286 | 0.0 | 2.56 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.28 Other | | 0.514 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 197 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441227 -379.57019 -379.57019 106.75062 -462.69063 470.53017 312.41231 -379.57019 0 1441300 -379.57092 -379.57092 40.116139 19.417175 52.432542 48.498699 -379.57092 0 1441400 -379.57094 -379.57094 -8.6050493 -5.3675546 -11.782946 -8.6646471 -379.57094 0 1441500 -379.57094 -379.57094 -0.30974866 -0.84553353 -0.2591882 0.17547576 -379.57094 0 1441600 -379.57094 -379.57094 0.53640175 0.95418581 1.1414618 -0.48644239 -379.57094 0 1441700 -379.57094 -379.57094 -0.019784597 -0.072814035 -0.025942054 0.039402297 -379.57094 0 1441800 -379.57094 -379.57094 -0.00010428583 7.001569e-05 -0.00029290095 -8.9972219e-05 -379.57094 0 1441802 -379.57094 -379.57094 -0.00035929158 -0.0010635302 0.0003632788 -0.00037762333 -379.57094 0 Loop time of 5.11727 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 = -379.570188237 -379.570938576 -379.570938576 Force two-norm initial, final = 0.657569 1.09631e-06 Force max component initial, final = 0.415069 9.38507e-07 Final line search alpha, max atom move = 1 9.38507e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.498 | 4.498 | 4.498 | 0.0 | 87.90 Neigh | 0.11917 | 0.11917 | 0.11917 | 0.0 | 2.33 Comm | 0.15785 | 0.15785 | 0.15785 | 0.0 | 3.08 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.02 Other | | 0.3407 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 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 : 1441802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441802 -379.62595 -379.62595 -3.6612499 14.627313 206.94908 -232.56014 -379.62595 0 1441900 -379.62674 -379.62674 43.029732 49.846567 21.127671 58.114959 -379.62674 0 1442000 -379.62677 -379.62677 -0.539425 -1.187625 -0.45092753 0.020277575 -379.62677 0 1442100 -379.62677 -379.62677 -0.4005915 0.17535632 -0.19521705 -1.1819138 -379.62677 0 1442200 -379.62677 -379.62677 0.2908347 0.49780412 0.13569013 0.23900986 -379.62677 0 1442300 -379.62677 -379.62677 0.012686382 0.076765778 -0.046809588 0.0081029575 -379.62677 0 1442400 -379.62677 -379.62677 -0.027973503 0.0050090098 -0.047422574 -0.041506945 -379.62677 0 1442500 -379.62677 -379.62677 -0.0078198037 0.0090099152 -0.028197221 -0.0042721053 -379.62677 0 1442600 -379.62677 -379.62677 2.1706633e-07 -9.4019158e-07 -6.5216403e-07 2.2435546e-06 -379.62677 0 1442700 -379.62677 -379.62677 -6.1099693e-08 -1.1502099e-07 -1.0649362e-08 -5.7628725e-08 -379.62677 0 1442800 -379.62677 -379.62677 9.3030822e-10 -6.241444e-10 -7.3387875e-09 1.0753857e-08 -379.62677 0 1442804 -379.62677 -379.62677 -1.4267734e-09 -1.6871173e-09 -2.299203e-10 -2.3632827e-09 -379.62677 0 Loop time of 9.21994 on 1 procs for 1002 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 = -379.625952769 -379.626768391 -379.626768391 Force two-norm initial, final = 0.308361 6.30418e-12 Force max component initial, final = 0.205165 2.08511e-12 Final line search alpha, max atom move = 1 2.08511e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6245 | 7.6245 | 7.6245 | 0.0 | 82.70 Neigh | 0.68372 | 0.68372 | 0.68372 | 0.0 | 7.42 Comm | 0.23076 | 0.23076 | 0.23076 | 0.0 | 2.50 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.03 Other | | 0.6782 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 142 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 : 1442804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442804 -379.57065 -379.57065 100.27965 -668.75002 475.70719 493.88179 -379.57065 0 1442900 -379.57193 -379.57193 -14.062414 -73.42408 -0.70103293 31.937871 -379.57193 0 1443000 -379.572 -379.572 0.85449058 -0.21885822 0.28763572 2.4946942 -379.572 0 1443100 -379.572 -379.572 0.61436443 0.14416286 1.2008921 0.49803839 -379.572 0 1443200 -379.572 -379.572 -0.010661097 0.016527838 0.047473267 -0.095984396 -379.572 0 1443300 -379.572 -379.572 -0.00032322718 -0.00015299634 0.00061922196 -0.0014359072 -379.572 0 1443377 -379.572 -379.572 6.1339351e-06 1.0094463e-05 3.6475913e-06 4.6597512e-06 -379.572 0 Loop time of 5.39136 on 1 procs for 573 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 = -379.570649009 -379.572003011 -379.572003011 Force two-norm initial, final = 0.857734 1.82036e-08 Force max component initial, final = 0.589927 8.90973e-09 Final line search alpha, max atom move = 1 8.90973e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1846 | 4.1846 | 4.1846 | 0.0 | 77.62 Neigh | 0.54311 | 0.54311 | 0.54311 | 0.0 | 10.07 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 2.01 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.02 Other | | 0.5539 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443377 -379.50799 -379.50799 22.170559 -689.69774 395.81903 360.39038 -379.50799 0 1443400 -379.50892 -379.50892 -11.672862 5.549642 -20.646275 -19.921953 -379.50892 0 1443500 -379.50899 -379.50899 1.3937859 0.85187249 0.36464755 2.9648378 -379.50899 0 1443600 -379.509 -379.509 -0.11464678 0.05117039 0.47374446 -0.8688552 -379.509 0 1443700 -379.509 -379.509 -0.51824764 -0.076419443 -0.39956575 -1.0787577 -379.509 0 1443800 -379.509 -379.509 0.00027091958 0.00049984793 0.00037359211 -6.0681288e-05 -379.509 0 1443900 -379.509 -379.509 1.6559153e-06 1.1403137e-06 6.59048e-07 3.1683843e-06 -379.509 0 1444000 -379.509 -379.509 3.4620312e-07 3.8479296e-07 3.7039273e-07 2.8342367e-07 -379.509 0 1444100 -379.509 -379.509 -1.4663245e-09 -9.5063436e-10 -1.5230479e-09 -1.9252912e-09 -379.509 0 1444137 -379.509 -379.509 -1.0977413e-09 -4.2569356e-11 -1.894934e-09 -1.3557206e-09 -379.509 0 Loop time of 6.70738 on 1 procs for 760 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 = -379.507990209 -379.508999447 -379.508999447 Force two-norm initial, final = 0.786158 2.88349e-12 Force max component initial, final = 0.608517 1.67156e-12 Final line search alpha, max atom move = 1 1.67156e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5291 | 5.5291 | 5.5291 | 0.0 | 82.43 Neigh | 0.29328 | 0.29328 | 0.29328 | 0.0 | 4.37 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 2.60 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.02 Other | | 0.7086 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1444137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444137 -379.44547 -379.44547 69.760206 -642.03314 312.59005 538.72371 -379.44547 0 1444200 -379.44654 -379.44654 82.368222 173.80296 46.654678 26.647027 -379.44654 0 1444300 -379.44658 -379.44658 -0.034911525 0.62602378 0.27166636 -1.0024247 -379.44658 0 1444400 -379.44658 -379.44658 0.2563787 0.039272963 0.023618588 0.70624454 -379.44658 0 1444500 -379.44658 -379.44658 0.0006304681 -0.00094721687 0.02913164 -0.026293018 -379.44658 0 1444600 -379.44658 -379.44658 -0.000185117 0.0011247346 0.00049999525 -0.0021800809 -379.44658 0 1444700 -379.44658 -379.44658 -0.00014940051 -6.4580634e-05 0.00039174 -0.00077536091 -379.44658 0 1444766 -379.44658 -379.44658 -1.2925692e-06 1.4441331e-06 -6.180121e-06 8.5828019e-07 -379.44658 0 Loop time of 5.80382 on 1 procs for 629 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 = -379.445474691 -379.446581809 -379.446581809 Force two-norm initial, final = 0.805073 6.54955e-09 Force max component initial, final = 0.566485 5.45229e-09 Final line search alpha, max atom move = 1 5.45229e-09 Iterations, force evaluations = 629 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5939 | 4.5939 | 4.5939 | 0.0 | 79.15 Neigh | 0.43805 | 0.43805 | 0.43805 | 0.0 | 7.55 Comm | 0.20658 | 0.20658 | 0.20658 | 0.0 | 3.56 Output | 0.016572 | 0.016572 | 0.016572 | 0.0 | 0.29 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.02 Other | | 0.5474 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1444766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444766 -379.39032 -379.39032 81.185024 -439.24032 239.82086 442.97453 -379.39032 0 1444800 -379.39104 -379.39104 -38.683427 -36.332064 26.154979 -105.8732 -379.39104 0 1444900 -379.39112 -379.39112 3.3008777 1.089552 7.3700602 1.4430209 -379.39112 0 1445000 -379.39112 -379.39112 0.27136906 -0.070926547 -0.041880427 0.92691416 -379.39112 0 1445100 -379.39112 -379.39112 -0.063460064 -0.11112211 -0.27513896 0.19588088 -379.39112 0 1445200 -379.39112 -379.39112 0.0023573933 -0.020345806 0.0087426951 0.01867529 -379.39112 0 1445300 -379.39112 -379.39112 4.5702501e-05 -2.7433404e-05 0.00044237812 -0.00027783722 -379.39112 0 1445400 -379.39112 -379.39112 3.1243074e-05 3.9232554e-05 2.5457057e-05 2.9039611e-05 -379.39112 0 1445500 -379.39112 -379.39112 4.7677648e-08 2.375998e-07 3.3896237e-07 -4.3352923e-07 -379.39112 0 1445590 -379.39112 -379.39112 1.0645554e-09 3.8830485e-09 5.2442228e-10 -1.2138045e-09 -379.39112 0 Loop time of 7.30279 on 1 procs for 824 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 = -379.390315248 -379.391118509 -379.391118509 Force two-norm initial, final = 0.606594 4.52287e-12 Force max component initial, final = 0.390873 3.42727e-12 Final line search alpha, max atom move = 1 3.42727e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.051 | 6.051 | 6.051 | 0.0 | 82.86 Neigh | 0.23838 | 0.23838 | 0.23838 | 0.0 | 3.26 Comm | 0.21155 | 0.21155 | 0.21155 | 0.0 | 2.90 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.25 Other | | 0.7834 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445590 -379.34796 -379.34796 -14.648852 -335.7467 148.03304 143.7671 -379.34796 0 1445600 -379.34831 -379.34831 -40.833089 -72.422869 -4.0201218 -46.056276 -379.34831 0 1445700 -379.34842 -379.34842 -6.0886163 -13.716048 14.79938 -19.349181 -379.34842 0 1445800 -379.34842 -379.34842 -1.1162006 -0.75262381 -1.6545712 -0.94140673 -379.34842 0 1445900 -379.34842 -379.34842 -0.86967242 -1.3399146 -2.1079062 0.83880352 -379.34842 0 1446000 -379.34842 -379.34842 -0.38771721 -0.3955432 -0.53602618 -0.23158226 -379.34842 0 1446100 -379.34842 -379.34842 -0.012608508 -0.012632296 -0.005672108 -0.019521121 -379.34842 0 1446200 -379.34842 -379.34842 0.00024893662 0.00040279382 0.00026324539 8.0770654e-05 -379.34842 0 1446300 -379.34842 -379.34842 -1.0944772e-05 -6.9406376e-06 -4.1783361e-05 1.5889681e-05 -379.34842 0 1446400 -379.34842 -379.34842 2.5328625e-08 3.8967918e-08 3.9384889e-08 -2.3669316e-09 -379.34842 0 1446473 -379.34842 -379.34842 -7.2914559e-10 -5.61648e-09 9.7660854e-10 2.4524347e-09 -379.34842 0 Loop time of 7.71501 on 1 procs for 883 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 = -379.347964772 -379.348419057 -379.348419057 Force two-norm initial, final = 0.363258 8.53057e-12 Force max component initial, final = 0.296277 4.95732e-12 Final line search alpha, max atom move = 1 4.95732e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6454 | 6.6454 | 6.6454 | 0.0 | 86.14 Neigh | 0.20441 | 0.20441 | 0.20441 | 0.0 | 2.65 Comm | 0.21163 | 0.21163 | 0.21163 | 0.0 | 2.74 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.03 Other | | 0.6511 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446473 -379.32118 -379.32118 -67.757206 -258.1001 62.408236 -7.5797571 -379.32118 0 1446500 -379.32131 -379.32131 14.157263 19.273618 54.968175 -31.770004 -379.32131 0 1446600 -379.32132 -379.32132 -2.9471391 -3.5403266 -1.1030148 -4.1980757 -379.32132 0 1446700 -379.32132 -379.32132 0.52369551 0.37491752 0.43839848 0.75777052 -379.32132 0 1446800 -379.32132 -379.32132 -0.086383561 -0.18399785 -0.082698236 0.007545399 -379.32132 0 1446900 -379.32132 -379.32132 -0.00092238403 0.012951787 -0.022454749 0.0067358101 -379.32132 0 1446904 -379.32132 -379.32132 -0.00033919701 -0.0015127922 -0.0018302725 0.0023254737 -379.32132 0 Loop time of 3.71261 on 1 procs for 431 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 = -379.321180799 -379.321320507 -379.321320507 Force two-norm initial, final = 0.242788 7.23453e-06 Force max component initial, final = 0.227778 2.05217e-06 Final line search alpha, max atom move = 1 2.05217e-06 Iterations, force evaluations = 431 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9769 | 2.9769 | 2.9769 | 0.0 | 80.18 Neigh | 0.064626 | 0.064626 | 0.064626 | 0.0 | 1.74 Comm | 0.17155 | 0.17155 | 0.17155 | 0.0 | 4.62 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.017232 | 0.017232 | 0.017232 | 0.0 | 0.46 Other | | 0.4821 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1446904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446904 -379.31185 -379.31185 -77.192199 -163.65307 35.396689 -103.32022 -379.31185 0 1447000 -379.31187 -379.31187 0.77904768 0.28168909 1.5491588 0.50629512 -379.31187 0 1447100 -379.31187 -379.31187 -0.24672916 -0.19980801 -0.54527224 0.004892777 -379.31187 0 1447200 -379.31187 -379.31187 0.024019121 0.028196227 0.058156562 -0.014295427 -379.31187 0 1447265 -379.31187 -379.31187 0.0073941836 0.0051485459 0.0015497104 0.015484294 -379.31187 0 Loop time of 3.15915 on 1 procs for 361 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.311845035 -379.311871849 -379.311871849 Force two-norm initial, final = 0.174923 1.4714e-05 Force max component initial, final = 0.14442 1.36641e-05 Final line search alpha, max atom move = 1 1.36641e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7691 | 2.7691 | 2.7691 | 0.0 | 87.65 Neigh | 0.084689 | 0.084689 | 0.084689 | 0.0 | 2.68 Comm | 0.052997 | 0.052997 | 0.052997 | 0.0 | 1.68 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.2514 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1447265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447265 -379.32145 -379.32145 -89.836592 -13.08946 -45.724427 -210.69589 -379.32145 0 1447300 -379.32152 -379.32152 -1.4780423 -4.2318806 -0.3641409 0.16189462 -379.32152 0 1447400 -379.32154 -379.32154 -3.6016962 -0.63398291 -4.2344276 -5.9366782 -379.32154 0 1447500 -379.32154 -379.32154 0.0093291073 0.080959352 -0.030597009 -0.022375021 -379.32154 0 1447577 -379.32154 -379.32154 0.016429367 0.010877675 -0.0017266183 0.040137045 -379.32154 0 Loop time of 2.84491 on 1 procs for 312 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 = -379.321451647 -379.321536081 -379.321536081 Force two-norm initial, final = 0.193313 3.68812e-05 Force max component initial, final = 0.185923 3.54179e-05 Final line search alpha, max atom move = 1 3.54179e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3802 | 2.3802 | 2.3802 | 0.0 | 83.67 Neigh | 0.18377 | 0.18377 | 0.18377 | 0.0 | 6.46 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 0.69 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.02 Other | | 0.2606 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1447577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447577 -379.34837 -379.34837 -50.173098 221.03176 -125.35938 -246.19168 -379.34837 0 1447600 -379.34856 -379.34856 10.494234 5.9534425 38.869603 -13.340344 -379.34856 0 1447700 -379.34858 -379.34858 1.716313 3.9322389 1.9589451 -0.74224496 -379.34858 0 1447800 -379.34858 -379.34858 -0.58686081 -1.7471677 -0.28765563 0.27424092 -379.34858 0 1447900 -379.34858 -379.34858 1.1332868 1.4106183 1.400138 0.58910421 -379.34858 0 1448000 -379.34858 -379.34858 0.0030517232 0.0024417663 0.0037411768 0.0029722264 -379.34858 0 1448100 -379.34858 -379.34858 6.800415e-06 -4.3706054e-05 2.7883141e-05 3.6224159e-05 -379.34858 0 1448108 -379.34858 -379.34858 5.482204e-06 -7.769319e-07 1.6643783e-06 1.5559165e-05 -379.34858 0 Loop time of 4.66867 on 1 procs for 531 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 = -379.348370871 -379.34858169 -379.34858169 Force two-norm initial, final = 0.319848 2.69215e-08 Force max component initial, final = 0.21723 1.37294e-08 Final line search alpha, max atom move = 1 1.37294e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0396 | 4.0396 | 4.0396 | 0.0 | 86.53 Neigh | 0.16353 | 0.16353 | 0.16353 | 0.0 | 3.50 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 2.17 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.03 Other | | 0.363 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1448108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448108 -379.39004 -379.39004 -99.789031 294.81906 -206.03246 -388.15369 -379.39004 0 1448200 -379.39056 -379.39056 -7.193523 3.0431786 -23.814402 -0.80934565 -379.39056 0 1448300 -379.39057 -379.39057 -0.22926716 -0.71433254 -0.41582955 0.4423606 -379.39057 0 1448400 -379.39057 -379.39057 0.12358953 0.27079611 -0.11551049 0.21548298 -379.39057 0 1448500 -379.39057 -379.39057 0.013362756 0.012474052 0.011694973 0.015919244 -379.39057 0 1448600 -379.39057 -379.39057 -4.6994853e-06 -4.1490687e-05 1.3258486e-05 1.4133745e-05 -379.39057 0 1448698 -379.39057 -379.39057 3.853113e-07 3.4328786e-07 5.45074e-07 2.6757205e-07 -379.39057 0 Loop time of 5.3443 on 1 procs for 590 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 = -379.390038242 -379.390568399 -379.390568399 Force two-norm initial, final = 0.479981 7.31773e-10 Force max component initial, final = 0.342478 4.80936e-10 Final line search alpha, max atom move = 1 4.80936e-10 Iterations, force evaluations = 590 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4394 | 4.4394 | 4.4394 | 0.0 | 83.07 Neigh | 0.28141 | 0.28141 | 0.28141 | 0.0 | 5.27 Comm | 0.18262 | 0.18262 | 0.18262 | 0.0 | 3.42 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.017701 | 0.017701 | 0.017701 | 0.0 | 0.33 Other | | 0.423 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1448698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448698 -379.44436 -379.44436 -122.43487 407.412 -282.03747 -492.67915 -379.44436 0 1448700 -379.44448 -379.44448 -39.3191 -170.27692 -23.510118 75.829736 -379.44448 0 1448800 -379.44523 -379.44523 -0.74971795 -11.059532 -2.668202 11.47858 -379.44523 0 1448900 -379.44523 -379.44523 -1.4934735 -1.5078404 -2.559761 -0.41281902 -379.44523 0 1449000 -379.44523 -379.44523 0.0047621353 -0.19399627 0.048171992 0.16011068 -379.44523 0 1449100 -379.44523 -379.44523 0.00170047 -0.014532006 0.023761419 -0.0041280034 -379.44523 0 1449200 -379.44523 -379.44523 7.7219534e-06 2.8732414e-06 1.3166648e-05 7.1259704e-06 -379.44523 0 1449226 -379.44523 -379.44523 1.6562054e-05 1.8356434e-05 1.6985866e-05 1.4343864e-05 -379.44523 0 Loop time of 4.77385 on 1 procs for 528 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 = -379.44435701 -379.445234564 -379.445234564 Force two-norm initial, final = 0.632681 2.71363e-08 Force max component initial, final = 0.434667 1.61901e-08 Final line search alpha, max atom move = 1 1.61901e-08 Iterations, force evaluations = 528 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0627 | 4.0627 | 4.0627 | 0.0 | 85.10 Neigh | 0.17892 | 0.17892 | 0.17892 | 0.0 | 3.75 Comm | 0.097099 | 0.097099 | 0.097099 | 0.0 | 2.03 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.37 Other | | 0.4174 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1449226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449226 -379.50625 -379.50625 -134.95693 533.14547 -342.78643 -595.22984 -379.50625 0 1449300 -379.50743 -379.50743 15.695708 9.5837023 18.128266 19.375156 -379.50743 0 1449400 -379.50747 -379.50747 1.9049783 3.0667588 3.4754116 -0.82723554 -379.50747 0 1449500 -379.50747 -379.50747 2.4010467 1.0023527 2.8825153 3.3182722 -379.50747 0 1449600 -379.50747 -379.50747 -0.02023598 -0.13187121 0.12891669 -0.057753418 -379.50747 0 1449700 -379.50747 -379.50747 0.10724928 -0.0065546785 -0.15988831 0.48819082 -379.50747 0 1449800 -379.50747 -379.50747 -0.0064787966 0.010708446 -0.026549515 -0.0035953207 -379.50747 0 1449900 -379.50747 -379.50747 0.0019257489 0.004388358 0.0020800939 -0.00069120521 -379.50747 0 1449917 -379.50747 -379.50747 -0.0016400978 -0.0019328122 -0.0020505293 -0.00093695186 -379.50747 0 Loop time of 6.33083 on 1 procs for 691 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 = -379.50624596 -379.507471439 -379.507471439 Force two-norm initial, final = 0.78383 2.97153e-06 Force max component initial, final = 0.52509 1.80901e-06 Final line search alpha, max atom move = 1 1.80901e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1174 | 5.1174 | 5.1174 | 0.0 | 80.83 Neigh | 0.45752 | 0.45752 | 0.45752 | 0.0 | 7.23 Comm | 0.15857 | 0.15857 | 0.15857 | 0.0 | 2.50 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.28 Other | | 0.5791 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1449917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449917 -379.57035 -379.57035 -138.49364 596.3933 -407.75769 -604.11654 -379.57035 0 1450000 -379.57163 -379.57163 3.9622493 7.7961257 -9.4735422 13.564165 -379.57163 0 1450100 -379.57166 -379.57166 1.5453878 0.79729968 1.8774588 1.9614049 -379.57166 0 1450200 -379.57166 -379.57166 -0.53352168 -0.40473193 0.41250907 -1.6083422 -379.57166 0 1450300 -379.57166 -379.57166 0.050976903 0.021971797 0.056184326 0.074774588 -379.57166 0 1450400 -379.57166 -379.57166 0.0093184553 0.0060186209 0.0061342181 0.015802527 -379.57166 0 1450500 -379.57166 -379.57166 0.00015898166 -0.0037832019 0.0023163048 0.0019438421 -379.57166 0 1450600 -379.57166 -379.57166 1.402742e-06 1.5225515e-06 -5.3610826e-06 8.0467571e-06 -379.57166 0 1450698 -379.57166 -379.57166 -3.4787143e-09 -4.1387685e-09 -3.0309375e-09 -3.2664369e-09 -379.57166 0 Loop time of 7.00583 on 1 procs for 781 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 = -379.570348092 -379.571659059 -379.571659059 Force two-norm initial, final = 0.846838 9.37202e-12 Force max component initial, final = 0.532871 3.64908e-12 Final line search alpha, max atom move = 1 3.64908e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0389 | 6.0389 | 6.0389 | 0.0 | 86.20 Neigh | 0.37978 | 0.37978 | 0.37978 | 0.0 | 5.42 Comm | 0.21515 | 0.21515 | 0.21515 | 0.0 | 3.07 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0017946 | 0.0017946 | 0.0017946 | 0.0 | 0.03 Other | | 0.37 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450698 -379.62779 -379.62779 -101.33815 657.99193 -466.17948 -495.82688 -379.62779 0 1450700 -379.62801 -379.62801 -89.829906 -130.68536 -73.865611 -64.938751 -379.62801 0 1450800 -379.62881 -379.62881 20.063577 11.277878 12.770933 36.141921 -379.62881 0 1450900 -379.62883 -379.62883 -1.1562787 -1.7956931 -0.53046979 -1.1426732 -379.62883 0 1451000 -379.62883 -379.62883 0.011774931 -0.34530603 0.26033571 0.12029511 -379.62883 0 1451100 -379.62883 -379.62883 -0.0079199879 -0.21950893 0.21768237 -0.021933405 -379.62883 0 1451156 -379.62883 -379.62883 -0.0018558164 -0.0019258416 -0.0015955941 -0.0020460136 -379.62883 0 Loop time of 4.79714 on 1 procs for 458 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 = -379.627786676 -379.628830108 -379.628830108 Force two-norm initial, final = 0.847549 2.96781e-06 Force max component initial, final = 0.580327 1.80471e-06 Final line search alpha, max atom move = 1 1.80471e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4133 | 3.4133 | 3.4133 | 0.0 | 71.15 Neigh | 0.94441 | 0.94441 | 0.94441 | 0.0 | 19.69 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 3.50 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.02 Other | | 0.2703 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 184 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451156 -379.66917 -379.66917 -95.212327 587.40265 -506.4667 -366.57293 -379.66917 0 1451200 -379.66977 -379.66977 -14.878038 -3.9642597 -10.295274 -30.374581 -379.66977 0 1451300 -379.66981 -379.66981 -11.39309 -9.765913 -5.4038517 -19.009505 -379.66981 0 1451400 -379.66982 -379.66982 0.84299719 1.2933149 0.63549373 0.60018293 -379.66982 0 1451500 -379.66982 -379.66982 0.45609641 -0.28851531 0.40224386 1.2545607 -379.66982 0 1451600 -379.66982 -379.66982 -0.010997622 -0.087720381 -0.02712889 0.081856404 -379.66982 0 1451700 -379.66982 -379.66982 -0.00088537747 0.0003193516 0.00017735893 -0.0031528429 -379.66982 0 1451800 -379.66982 -379.66982 1.4250679e-05 3.7330101e-05 -6.9157271e-07 6.1135086e-06 -379.66982 0 1451900 -379.66982 -379.66982 2.4255053e-07 -8.1095795e-07 5.7721217e-07 9.6139736e-07 -379.66982 0 1451966 -379.66982 -379.66982 1.0187166e-07 2.183324e-07 9.3281552e-08 -5.9989653e-09 -379.66982 0 Loop time of 7.87415 on 1 procs for 810 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 = -379.6691694 -379.669816609 -379.669816609 Force two-norm initial, final = 0.764361 2.19254e-10 Force max component initial, final = 0.518028 1.92466e-10 Final line search alpha, max atom move = 1 1.92466e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0505 | 6.0505 | 6.0505 | 0.0 | 76.84 Neigh | 0.74058 | 0.74058 | 0.74058 | 0.0 | 9.41 Comm | 0.354 | 0.354 | 0.354 | 0.0 | 4.50 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0182 | 0.0182 | 0.0182 | 0.0 | 0.23 Other | | 0.7105 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 192 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 : 1451966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451966 -379.68721 -379.68721 -31.225792 560.72587 -501.76809 -152.63516 -379.68721 0 1452000 -379.68745 -379.68745 1.5317029 -3.2829656 4.3171628 3.5609116 -379.68745 0 1452100 -379.68747 -379.68747 -2.6991756 -7.0351553 3.8348646 -4.897236 -379.68747 0 1452200 -379.68747 -379.68747 0.97735077 -0.39645981 2.5619993 0.76651284 -379.68747 0 1452300 -379.68747 -379.68747 -0.3054427 -1.0666231 -0.86672977 1.0170248 -379.68747 0 1452400 -379.68747 -379.68747 0.013986657 0.0060262388 0.020598999 0.015334734 -379.68747 0 1452406 -379.68747 -379.68747 0.0053940815 -0.027071116 0.076130912 -0.032877551 -379.68747 0 Loop time of 3.93779 on 1 procs for 440 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 = -379.687214313 -379.68746754 -379.68746754 Force two-norm initial, final = 0.678966 7.73205e-05 Force max component initial, final = 0.494465 6.71523e-05 Final line search alpha, max atom move = 1 6.71523e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3044 | 3.3044 | 3.3044 | 0.0 | 83.91 Neigh | 0.17952 | 0.17952 | 0.17952 | 0.0 | 4.56 Comm | 0.12379 | 0.12379 | 0.12379 | 0.0 | 3.14 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.44 Other | | 0.3125 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1452406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452406 -379.67373 -379.67373 47.708708 501.91533 -488.07248 129.28327 -379.67373 0 1452500 -379.67393 -379.67393 1.6248352 -6.3448436 11.033178 0.18617103 -379.67393 0 1452600 -379.67393 -379.67393 1.8926891 -0.43440095 0.62882332 5.483645 -379.67393 0 1452700 -379.67393 -379.67393 -0.25438141 -0.12003007 -0.17103823 -0.47207594 -379.67393 0 1452800 -379.67393 -379.67393 -0.016009595 -0.034939194 0.0079054447 -0.020995037 -379.67393 0 1452900 -379.67393 -379.67393 2.9926015e-05 1.113808e-05 0.00023021097 -0.00015157101 -379.67393 0 1452925 -379.67393 -379.67393 0.00014120733 -5.0129816e-05 0.00032359666 0.00015015515 -379.67393 0 Loop time of 4.65966 on 1 procs for 519 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 = -379.673728462 -379.673932383 -379.673932383 Force two-norm initial, final = 0.62945 3.26594e-07 Force max component initial, final = 0.442593 2.85441e-07 Final line search alpha, max atom move = 1 2.85441e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9994 | 3.9994 | 3.9994 | 0.0 | 85.83 Neigh | 0.25252 | 0.25252 | 0.25252 | 0.0 | 5.42 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 2.76 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.03 Other | | 0.2779 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1452925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452925 -379.62291 -379.62291 91.509776 272.93161 -486.88966 488.48738 -379.62291 0 1453000 -379.62376 -379.62376 31.948261 22.514891 36.551183 36.77871 -379.62376 0 1453100 -379.62379 -379.62379 2.2239015 1.3843636 1.2184556 4.0688853 -379.62379 0 1453200 -379.62379 -379.62379 0.188939 0.15912447 -0.25427397 0.66196648 -379.62379 0 1453300 -379.62379 -379.62379 -0.40367211 -0.42792434 -0.98689354 0.20380155 -379.62379 0 1453400 -379.62379 -379.62379 -0.066900295 -0.26715503 -0.090282617 0.15673676 -379.62379 0 1453500 -379.62379 -379.62379 -0.011466256 -0.01536471 -0.013171442 -0.0058626153 -379.62379 0 1453532 -379.62379 -379.62379 -0.025040389 -0.031090823 -0.023719227 -0.020311116 -379.62379 0 Loop time of 5.55376 on 1 procs for 607 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 = -379.622910444 -379.623789851 -379.623789851 Force two-norm initial, final = 0.668092 3.92123e-05 Force max component initial, final = 0.430768 2.74153e-05 Final line search alpha, max atom move = 1 2.74153e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9886 | 3.9886 | 3.9886 | 0.0 | 71.82 Neigh | 0.4709 | 0.4709 | 0.4709 | 0.0 | 8.48 Comm | 0.25779 | 0.25779 | 0.25779 | 0.0 | 4.64 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.018359 | 0.018359 | 0.018359 | 0.0 | 0.33 Other | | 0.8179 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 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 : 1453532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453532 -379.53492 -379.53492 207.72075 200.23123 -413.70084 836.63184 -379.53492 0 1453600 -379.53716 -379.53716 4.2396301 18.594262 4.4029291 -10.278301 -379.53716 0 1453700 -379.53723 -379.53723 -0.47511293 -1.8322005 -0.67775656 1.0846182 -379.53723 0 1453800 -379.53723 -379.53723 -0.12903997 2.1552692 -1.3098174 -1.2325717 -379.53723 0 1453900 -379.53723 -379.53723 0.00018800237 -0.61600803 0.060956468 0.55561557 -379.53723 0 1454000 -379.53723 -379.53723 -0.028917581 0.35043843 -0.35144962 -0.085741558 -379.53723 0 1454076 -379.53723 -379.53723 -0.0051625059 0.021949977 0.0057697884 -0.043207284 -379.53723 0 Loop time of 5.16527 on 1 procs for 544 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 = -379.534917412 -379.537229857 -379.537229857 Force two-norm initial, final = 0.874017 5.73778e-05 Force max component initial, final = 0.737827 3.80993e-05 Final line search alpha, max atom move = 1 3.80993e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5992 | 3.5992 | 3.5992 | 0.0 | 69.68 Neigh | 0.51871 | 0.51871 | 0.51871 | 0.0 | 10.04 Comm | 0.24897 | 0.24897 | 0.24897 | 0.0 | 4.82 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.03 Other | | 0.7967 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1454076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454076 -379.41364 -379.41364 248.78163 -28.143376 -324.15932 1098.6476 -379.41364 0 1454100 -379.41727 -379.41727 132.46097 172.57937 174.03248 50.771073 -379.41727 0 1454200 -379.41768 -379.41768 5.3317895 -0.23339182 5.0076068 11.221154 -379.41768 0 1454300 -379.41769 -379.41769 -0.46392805 2.2740631 0.17126621 -3.8371135 -379.41769 0 1454400 -379.41769 -379.41769 -0.1890072 -0.19926255 -0.82240616 0.45464711 -379.41769 0 1454500 -379.41769 -379.41769 -0.33432716 -0.1013689 -0.5164573 -0.3851553 -379.41769 0 1454600 -379.41769 -379.41769 -0.16422033 0.027119871 -0.27929713 -0.24048371 -379.41769 0 1454700 -379.41769 -379.41769 -0.11596767 -0.053870888 -0.010354573 -0.28367756 -379.41769 0 1454800 -379.41769 -379.41769 -0.030830905 -0.31282495 -0.085822958 0.30615519 -379.41769 0 1454900 -379.41769 -379.41769 -0.011150827 -0.018270029 -0.014189674 -0.00099277623 -379.41769 0 1454939 -379.41769 -379.41769 0.0024611977 -0.00913736 0.0076111093 0.0089098436 -379.41769 0 Loop time of 7.80803 on 1 procs for 863 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 = -379.41363785 -379.417692073 -379.417692073 Force two-norm initial, final = 1.06062 1.31569e-05 Force max component initial, final = 0.969054 8.06169e-06 Final line search alpha, max atom move = 1 8.06169e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6442 | 6.6442 | 6.6442 | 0.0 | 85.09 Neigh | 0.43473 | 0.43473 | 0.43473 | 0.0 | 5.57 Comm | 0.21641 | 0.21641 | 0.21641 | 0.0 | 2.77 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.02 Other | | 0.5104 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 1454939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454939 -379.26674 -379.26674 301.40873 -188.26788 -263.08208 1355.5761 -379.26674 0 1455000 -379.27243 -379.27243 0.64434439 -47.238567 -24.108006 73.279606 -379.27243 0 1455100 -379.27264 -379.27264 6.6236123 -2.473409 0.36034633 21.9839 -379.27264 0 1455200 -379.27265 -379.27265 -0.43441176 -0.011950947 -1.8659161 0.57463173 -379.27265 0 1455300 -379.27265 -379.27265 -1.1096724 -0.81926505 -1.9502062 -0.55954579 -379.27265 0 1455389 -379.27266 -379.27266 0.040970659 0.046292243 0.029460185 0.047159549 -379.27266 0 Loop time of 4.56762 on 1 procs for 450 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 = -379.266744405 -379.272655045 -379.272655045 Force two-norm initial, final = 1.29036 8.86003e-05 Force max component initial, final = 1.19591 4.15961e-05 Final line search alpha, max atom move = 1 4.15961e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1971 | 3.1971 | 3.1971 | 0.0 | 69.99 Neigh | 0.67407 | 0.67407 | 0.67407 | 0.0 | 14.76 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 4.44 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.02 Other | | 0.4924 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 151 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 : 1455389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455389 -379.10404 -379.10404 384.99141 -314.81113 -245.8121 1715.5975 -379.10404 0 1455400 -379.11038 -379.11038 468.21383 -249.1692 793.9383 859.87239 -379.11038 0 1455500 -379.11191 -379.11191 51.846897 25.637032 89.562038 40.34162 -379.11191 0 1455600 -379.112 -379.112 -13.978499 -21.558074 -15.429828 -4.9475972 -379.112 0 1455700 -379.11201 -379.11201 -0.33883745 -2.5343922 0.31519162 1.2026882 -379.11201 0 1455800 -379.11201 -379.11201 0.11553031 -0.13681506 0.16852377 0.31488221 -379.11201 0 1455900 -379.11201 -379.11201 0.059879945 0.0095633747 0.049086572 0.12098989 -379.11201 0 1455943 -379.11201 -379.11201 -0.0094261729 -0.0097724784 -0.00018595762 -0.018320083 -379.11201 0 Loop time of 5.55236 on 1 procs for 554 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.10404416 -379.11201287 -379.11201287 Force two-norm initial, final = 1.61607 1.88055e-05 Force max component initial, final = 1.5139 1.61623e-05 Final line search alpha, max atom move = 1 1.61623e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0339 | 4.0339 | 4.0339 | 0.0 | 72.65 Neigh | 0.7119 | 0.7119 | 0.7119 | 0.0 | 12.82 Comm | 0.20411 | 0.20411 | 0.20411 | 0.0 | 3.68 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.02 Other | | 0.6009 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 176 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 : 1455943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455943 -378.93751 -378.93751 398.97241 -338.75925 -188.1797 1723.8562 -378.93751 0 1456000 -378.94603 -378.94603 -32.942655 -129.86707 2.5191844 28.519924 -378.94603 0 1456100 -378.94628 -378.94628 3.6100172 -18.838019 19.267692 10.400379 -378.94628 0 1456200 -378.94629 -378.94629 0.51756465 -1.3138109 -0.13043794 2.9969428 -378.94629 0 1456300 -378.9463 -378.9463 -4.1919427 -5.9902743 -2.362926 -4.2226278 -378.9463 0 1456400 -378.9463 -378.9463 -0.11692894 -0.063327067 0.024892564 -0.31235231 -378.9463 0 1456500 -378.9463 -378.9463 -0.0010433736 0.0018766032 0.0013759061 -0.00638263 -378.9463 0 1456600 -378.9463 -378.9463 -0.00013965729 0.00019782877 0.00035116918 -0.00096796982 -378.9463 0 1456640 -378.9463 -378.9463 -4.1696157e-05 -2.8145258e-05 -5.7594476e-05 -3.9348736e-05 -378.9463 0 Loop time of 6.54015 on 1 procs for 697 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 = -378.937508136 -378.946295906 -378.946295906 Force two-norm initial, final = 1.62557 9.90753e-08 Force max component initial, final = 1.52167 5.08585e-08 Final line search alpha, max atom move = 1 5.08585e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4105 | 5.4105 | 5.4105 | 0.0 | 82.73 Neigh | 0.59097 | 0.59097 | 0.59097 | 0.0 | 9.04 Comm | 0.20993 | 0.20993 | 0.20993 | 0.0 | 3.21 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.02 Other | | 0.327 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456640 -378.77614 -378.77614 393.22213 -395.5927 -79.806883 1655.066 -378.77614 0 1456700 -378.78375 -378.78375 33.693784 61.289144 -2.35745 42.14966 -378.78375 0 1456800 -378.78401 -378.78401 1.0941216 3.620493 -5.4533933 5.115265 -378.78401 0 1456900 -378.78402 -378.78402 -2.2773574 5.2400373 -4.7456711 -7.3264384 -378.78402 0 1457000 -378.78402 -378.78402 0.0076659523 -0.0088580615 0.041145558 -0.0092896392 -378.78402 0 1457100 -378.78402 -378.78402 -0.00046292976 -0.0015470562 -1.0007879e-05 0.00016827481 -378.78402 0 1457133 -378.78402 -378.78402 0.00018199756 -0.00051292596 -0.0009067414 0.00196566 -378.78402 0 Loop time of 4.81209 on 1 procs for 493 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 = -378.776144021 -378.784024005 -378.784024005 Force two-norm initial, final = 1.57126 2.28373e-06 Force max component initial, final = 1.4615 1.73554e-06 Final line search alpha, max atom move = 1 1.73554e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7549 | 3.7549 | 3.7549 | 0.0 | 78.03 Neigh | 0.59342 | 0.59342 | 0.59342 | 0.0 | 12.33 Comm | 0.18143 | 0.18143 | 0.18143 | 0.0 | 3.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.02 Other | | 0.2811 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 132 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 : 1457133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457133 -378.62503 -378.62503 327.15113 -492.5216 -46.86808 1520.8431 -378.62503 0 1457200 -378.63162 -378.63162 15.898941 58.300613 70.752323 -81.356111 -378.63162 0 1457300 -378.63179 -378.63179 -8.9194875 -26.820826 2.7525562 -2.6901928 -378.63179 0 1457400 -378.6318 -378.6318 0.12199179 -1.9344661 -2.2085084 4.5089498 -378.6318 0 1457500 -378.6318 -378.6318 0.43457277 -0.20942203 0.58959236 0.92354799 -378.6318 0 1457600 -378.6318 -378.6318 0.50231421 0.43726582 0.62194999 0.44772684 -378.6318 0 1457700 -378.6318 -378.6318 0.016584858 0.21278238 -0.43093828 0.26791048 -378.6318 0 1457800 -378.6318 -378.6318 -0.23046411 -0.2148619 -0.15153082 -0.32499961 -378.6318 0 1457900 -378.6318 -378.6318 -0.01641939 0.010508455 -0.090685518 0.030918894 -378.6318 0 1458000 -378.6318 -378.6318 -0.00032141852 -0.00011670947 0.00014862682 -0.0009961729 -378.6318 0 1458007 -378.6318 -378.6318 -9.3172315e-05 -0.0024111202 0.001769448 0.00036215522 -378.6318 0 Loop time of 8.04817 on 1 procs for 874 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 = -378.625033599 -378.631796931 -378.631796931 Force two-norm initial, final = 1.47504 2.682e-06 Force max component initial, final = 1.34349 2.13117e-06 Final line search alpha, max atom move = 1 2.13117e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2016 | 6.2016 | 6.2016 | 0.0 | 77.06 Neigh | 0.65561 | 0.65561 | 0.65561 | 0.0 | 8.15 Comm | 0.38938 | 0.38938 | 0.38938 | 0.0 | 4.84 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.02 Other | | 0.7994 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 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 : 1458007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458007 -378.48894 -378.48894 322.56887 -359.24722 -71.909976 1398.8638 -378.48894 0 1458100 -378.49435 -378.49435 -26.4017 -36.909554 -21.040857 -21.25469 -378.49435 0 1458200 -378.49446 -378.49446 -1.0556428 3.7627719 -0.68264163 -6.2470586 -378.49446 0 1458300 -378.49446 -378.49446 -0.84479288 0.12200038 -0.27889446 -2.3774846 -378.49446 0 1458400 -378.49446 -378.49446 0.25183509 -0.40233898 0.66430974 0.49353451 -378.49446 0 1458463 -378.49446 -378.49446 0.0023553423 -0.00097749906 -0.025562967 0.033606493 -378.49446 0 Loop time of 4.34458 on 1 procs for 456 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 = -378.488942314 -378.494461095 -378.494461095 Force two-norm initial, final = 1.33484 5.45308e-05 Force max component initial, final = 1.23616 2.96945e-05 Final line search alpha, max atom move = 1 2.96945e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3756 | 3.3756 | 3.3756 | 0.0 | 77.70 Neigh | 0.48595 | 0.48595 | 0.48595 | 0.0 | 11.19 Comm | 0.1788 | 0.1788 | 0.1788 | 0.0 | 4.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Other | | 0.303 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458463 -378.37185 -378.37185 285.14415 -353.54192 -17.807538 1226.7819 -378.37185 0 1458500 -378.37556 -378.37556 25.123926 2.0132391 -1.955738 75.314278 -378.37556 0 1458600 -378.37597 -378.37597 -45.347371 -33.799957 -55.434513 -46.807643 -378.37597 0 1458700 -378.37602 -378.37602 0.84005031 1.2683237 1.4629154 -0.21108827 -378.37602 0 1458800 -378.37602 -378.37602 -3.1903018 0.1094815 -8.9516523 -0.72873445 -378.37602 0 1458900 -378.37602 -378.37602 0.054302395 0.090914022 -0.0033885232 0.075381685 -378.37602 0 1459000 -378.37602 -378.37602 0.019134973 0.027349795 0.073968853 -0.04391373 -378.37602 0 1459100 -378.37602 -378.37602 -0.0099421583 -0.0078474653 -0.01352537 -0.0084536393 -378.37602 0 1459200 -378.37602 -378.37602 0.00099661358 0.0011224491 0.00088077517 0.00098661642 -378.37602 0 1459300 -378.37602 -378.37602 2.262249e-10 2.5068069e-08 -4.216597e-08 1.7776576e-08 -378.37602 0 1459336 -378.37602 -378.37602 -2.8444256e-09 -6.1445289e-09 8.6440511e-09 -1.1032799e-08 -378.37602 0 Loop time of 8.14593 on 1 procs for 873 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 = -378.371852489 -378.376022872 -378.376022872 Force two-norm initial, final = 1.17718 1.63177e-11 Force max component initial, final = 1.08442 9.75171e-12 Final line search alpha, max atom move = 1 9.75171e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3775 | 6.3775 | 6.3775 | 0.0 | 78.29 Neigh | 0.75076 | 0.75076 | 0.75076 | 0.0 | 9.22 Comm | 0.35965 | 0.35965 | 0.35965 | 0.0 | 4.42 Output | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.01 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.02 Other | | 0.6555 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 163 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459336 -378.27659 -378.27659 264.57239 -293.00048 0.15776364 1086.5599 -378.27659 0 1459400 -378.27948 -378.27948 -33.187797 -80.458255 -27.528451 8.4233152 -378.27948 0 1459500 -378.27967 -378.27967 35.923902 45.99432 26.42355 35.353838 -378.27967 0 1459600 -378.2797 -378.2797 -0.11792355 -1.7178585 0.11751174 1.2465761 -378.2797 0 1459700 -378.2797 -378.2797 0.0087226809 -0.81772625 0.02349117 0.82040313 -378.2797 0 1459800 -378.2797 -378.2797 -0.64531388 -0.46042625 -0.43948327 -1.0360321 -378.2797 0 1459900 -378.2797 -378.2797 0.047374482 0.37167831 -0.31965123 0.090096364 -378.2797 0 1460000 -378.2797 -378.2797 -0.00065731792 0.0045553798 -0.0038956021 -0.0026317315 -378.2797 0 1460035 -378.2797 -378.2797 -0.00094669139 -0.00079556136 -0.0010972749 -0.00094723786 -378.2797 0 Loop time of 6.69934 on 1 procs for 699 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 = -378.276593782 -378.279697602 -378.279697602 Force two-norm initial, final = 1.03255 1.80629e-06 Force max component initial, final = 0.960728 9.70427e-07 Final line search alpha, max atom move = 1 9.70427e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1331 | 5.1331 | 5.1331 | 0.0 | 76.62 Neigh | 0.85606 | 0.85606 | 0.85606 | 0.0 | 12.78 Comm | 0.26606 | 0.26606 | 0.26606 | 0.0 | 3.97 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.02 Other | | 0.4423 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 176 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460035 -378.20393 -378.20393 172.86824 -292.9824 -24.524622 836.11173 -378.20393 0 1460100 -378.20565 -378.20565 4.7044634 54.053275 -2.8830932 -37.056792 -378.20565 0 1460200 -378.20578 -378.20578 38.505317 55.152505 26.391904 33.971541 -378.20578 0 1460300 -378.20579 -378.20579 3.5655708 1.629493 6.3688605 2.698359 -378.20579 0 1460400 -378.2058 -378.2058 0.02035563 -0.17391187 0.16117164 0.073807123 -378.2058 0 1460500 -378.2058 -378.2058 0.016834823 0.043480052 -0.015692218 0.022716636 -378.2058 0 1460581 -378.2058 -378.2058 -0.010194984 -0.0097637799 -0.013520763 -0.0073004104 -378.2058 0 Loop time of 5.30642 on 1 procs for 546 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 = -378.203931909 -378.205795825 -378.205795825 Force two-norm initial, final = 0.810566 1.94949e-05 Force max component initial, final = 0.739498 1.19604e-05 Final line search alpha, max atom move = 1 1.19604e-05 Iterations, force evaluations = 546 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1875 | 4.1875 | 4.1875 | 0.0 | 78.91 Neigh | 0.58463 | 0.58463 | 0.58463 | 0.0 | 11.02 Comm | 0.17536 | 0.17536 | 0.17536 | 0.0 | 3.30 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.3575 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460581 -378.15529 -378.15529 194.7194 -151.94094 94.558946 641.54019 -378.15529 0 1460600 -378.15603 -378.15603 -33.153451 29.761574 -46.272896 -82.949031 -378.15603 0 1460700 -378.15623 -378.15623 6.7763496 10.702027 2.2249187 7.4021034 -378.15623 0 1460800 -378.15623 -378.15623 2.1993556 3.2299783 1.6082369 1.7598515 -378.15623 0 1460900 -378.15623 -378.15623 0.30697779 0.53522737 0.34805345 0.037652558 -378.15623 0 1461000 -378.15623 -378.15623 0.36288431 0.51147487 0.47069403 0.10648402 -378.15623 0 1461100 -378.15623 -378.15623 -0.04686217 -0.035800098 -0.032067078 -0.072719335 -378.15623 0 1461200 -378.15623 -378.15623 -0.00021044533 -0.033876058 -0.03594271 0.069187432 -378.15623 0 1461221 -378.15623 -378.15623 0.0033813558 -0.0091401109 -0.0056425586 0.024926737 -378.15623 0 Loop time of 5.72161 on 1 procs for 640 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 = -378.155287798 -378.156234749 -378.156234749 Force two-norm initial, final = 0.607217 2.88e-05 Force max component initial, final = 0.56753 2.20512e-05 Final line search alpha, max atom move = 1 2.20512e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7648 | 4.7648 | 4.7648 | 0.0 | 83.28 Neigh | 0.35102 | 0.35102 | 0.35102 | 0.0 | 6.13 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 2.47 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.02 Other | | 0.4626 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 1461221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461221 -378.13128 -378.13128 96.70193 -58.172607 99.573799 248.7046 -378.13128 0 1461300 -378.13159 -378.13159 7.9134557 7.0036448 7.3334365 9.4032859 -378.13159 0 1461400 -378.13161 -378.13161 7.7265667 16.67881 0.93771576 5.5631739 -378.13161 0 1461500 -378.13162 -378.13162 -0.19452738 -0.046205911 -0.37352488 -0.16385134 -378.13162 0 1461600 -378.13162 -378.13162 -0.0021525957 -0.022231089 -0.014319097 0.030092398 -378.13162 0 1461700 -378.13162 -378.13162 -0.00028409904 -0.0001771187 -0.00018446094 -0.00049071748 -378.13162 0 1461800 -378.13162 -378.13162 3.8938596e-06 2.793406e-05 5.0295098e-06 -2.1281991e-05 -378.13162 0 1461855 -378.13162 -378.13162 -2.2135926e-06 -1.3509896e-05 5.9777998e-06 8.9131837e-07 -378.13162 0 Loop time of 5.71708 on 1 procs for 634 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 = -378.131276258 -378.131617493 -378.131617493 Force two-norm initial, final = 0.255509 1.32072e-08 Force max component initial, final = 0.220053 1.19549e-08 Final line search alpha, max atom move = 1 1.19549e-08 Iterations, force evaluations = 634 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7048 | 4.7048 | 4.7048 | 0.0 | 82.29 Neigh | 0.37655 | 0.37655 | 0.37655 | 0.0 | 6.59 Comm | 0.17189 | 0.17189 | 0.17189 | 0.0 | 3.01 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.02 Other | | 0.4623 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 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 : 1461855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461855 -378.13143 -378.13143 -23.163708 3.5801488 -7.5402362 -65.531036 -378.13143 0 1461900 -378.13146 -378.13146 0.17507374 1.5978728 1.1822208 -2.2548724 -378.13146 0 1462000 -378.13147 -378.13147 -0.24867676 -0.29677357 -0.29990552 -0.14935119 -378.13147 0 1462100 -378.13147 -378.13147 0.04391339 -0.063902404 0.036051813 0.15959076 -378.13147 0 1462200 -378.13147 -378.13147 0.001866248 -0.0046204622 0.0049194807 0.0052997254 -378.13147 0 1462300 -378.13147 -378.13147 -3.4167027e-09 1.8527492e-06 -1.4264299e-06 -4.3656945e-07 -378.13147 0 1462400 -378.13147 -378.13147 1.4879592e-08 -8.6847457e-09 3.0807117e-08 2.2516404e-08 -378.13147 0 1462416 -378.13147 -378.13147 1.0521515e-08 1.713009e-08 9.6682699e-10 1.3467626e-08 -378.13147 0 Loop time of 4.8379 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 = -378.131433025 -378.131469476 -378.131469476 Force two-norm initial, final = 0.0621653 2.43448e-11 Force max component initial, final = 0.0579867 1.51576e-11 Final line search alpha, max atom move = 1 1.51576e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8775 | 3.8775 | 3.8775 | 0.0 | 80.15 Neigh | 0.1763 | 0.1763 | 0.1763 | 0.0 | 3.64 Comm | 0.15479 | 0.15479 | 0.15479 | 0.0 | 3.20 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.03 Other | | 0.6278 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1462416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462416 -378.15526 -378.15526 -93.739029 101.41941 1.2547424 -383.89124 -378.15526 0 1462500 -378.15552 -378.15552 -1.6147518 -11.207777 -2.4823842 8.8459058 -378.15552 0 1462600 -378.15554 -378.15554 -0.33825382 -0.18320453 -2.7358608 1.9043038 -378.15554 0 1462700 -378.15554 -378.15554 0.65664431 1.9030059 0.27609375 -0.20916669 -378.15554 0 1462800 -378.15554 -378.15554 -0.052049231 -0.066401015 -0.0033205282 -0.086426151 -378.15554 0 1462872 -378.15554 -378.15554 -0.00055256538 0.00043666133 -0.00073014099 -0.0013642165 -378.15554 0 Loop time of 4.29994 on 1 procs for 456 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 = -378.155256893 -378.155542541 -378.155542541 Force two-norm initial, final = 0.359233 2.35397e-06 Force max component initial, final = 0.339689 1.20717e-06 Final line search alpha, max atom move = 1 1.20717e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4501 | 3.4501 | 3.4501 | 0.0 | 80.23 Neigh | 0.40475 | 0.40475 | 0.40475 | 0.0 | 9.41 Comm | 0.096347 | 0.096347 | 0.096347 | 0.0 | 2.24 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.017306 | 0.017306 | 0.017306 | 0.0 | 0.40 Other | | 0.3313 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1462872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462872 -378.20329 -378.20329 -141.00508 127.56054 7.8069095 -558.38268 -378.20329 0 1462900 -378.20403 -378.20403 -57.865089 -3.6062504 -113.01802 -56.970993 -378.20403 0 1463000 -378.20411 -378.20411 -5.0516381 -2.2620562 -7.8793898 -5.0134684 -378.20411 0 1463100 -378.20412 -378.20412 1.97073 5.9721559 -2.059316 1.99935 -378.20412 0 1463200 -378.20412 -378.20412 0.085633018 0.19093141 0.074546274 -0.0085786339 -378.20412 0 1463269 -378.20412 -378.20412 -0.00067420288 -0.022891614 0.029956528 -0.0090875219 -378.20412 0 Loop time of 3.7741 on 1 procs for 397 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 = -378.203292264 -378.204119409 -378.204119409 Force two-norm initial, final = 0.525492 3.52101e-05 Force max component initial, final = 0.494035 2.65012e-05 Final line search alpha, max atom move = 1 2.65012e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9372 | 2.9372 | 2.9372 | 0.0 | 77.83 Neigh | 0.40131 | 0.40131 | 0.40131 | 0.0 | 10.63 Comm | 0.092833 | 0.092833 | 0.092833 | 0.0 | 2.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.02 Other | | 0.3416 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1463269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463269 -378.27521 -378.27521 -163.34137 214.45565 20.722368 -725.20214 -378.27521 0 1463300 -378.27671 -378.27671 74.90342 113.87366 89.942839 20.893758 -378.27671 0 1463400 -378.27697 -378.27697 -3.4989334 -6.3200799 4.0014979 -8.1782181 -378.27697 0 1463500 -378.27699 -378.27699 1.9067669 1.6087871 -1.8475051 5.9590188 -378.27699 0 1463600 -378.27699 -378.27699 -0.71309618 -0.66989475 -0.47115577 -0.99823801 -378.27699 0 1463700 -378.27699 -378.27699 0.022866239 0.018989735 0.024184409 0.025424572 -378.27699 0 1463800 -378.27699 -378.27699 0.00036970327 -0.00058655277 0.0010934336 0.00060222894 -378.27699 0 1463900 -378.27699 -378.27699 3.1957704e-05 1.842142e-05 4.0479969e-05 3.6971723e-05 -378.27699 0 1464000 -378.27699 -378.27699 6.8809255e-08 5.719379e-07 5.3434959e-07 -8.9985972e-07 -378.27699 0 1464007 -378.27699 -378.27699 -1.5245339e-07 8.6073684e-07 -1.5784534e-06 2.6035641e-07 -378.27699 0 Loop time of 6.94503 on 1 procs for 738 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 = -378.275205426 -378.276990654 -378.276990654 Force two-norm initial, final = 0.698674 2.23587e-09 Force max component initial, final = 0.64154 1.39608e-09 Final line search alpha, max atom move = 1 1.39608e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4413 | 5.4413 | 5.4413 | 0.0 | 78.35 Neigh | 0.72426 | 0.72426 | 0.72426 | 0.0 | 10.43 Comm | 0.27859 | 0.27859 | 0.27859 | 0.0 | 4.01 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.01 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.02 Other | | 0.4988 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464007 -378.37132 -378.37132 -186.08367 336.71401 -0.23729695 -894.72771 -378.37132 0 1464100 -378.37404 -378.37404 1.8647711 10.668011 5.663724 -10.737422 -378.37404 0 1464200 -378.37407 -378.37407 -1.8375717 -8.1114503 4.3700907 -1.7713554 -378.37407 0 1464300 -378.37407 -378.37407 -0.12348367 -0.93640844 1.2648287 -0.69887133 -378.37407 0 1464400 -378.37407 -378.37407 0.2740591 0.3697567 0.14912447 0.30329613 -378.37407 0 1464438 -378.37407 -378.37407 -0.0079534097 -0.0087291242 -0.029396719 0.014265614 -378.37407 0 Loop time of 4.06027 on 1 procs for 431 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.371321813 -378.374071207 -378.374071207 Force two-norm initial, final = 0.884059 3.02776e-05 Force max component initial, final = 0.79133 2.59938e-05 Final line search alpha, max atom move = 1 2.59938e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1109 | 3.1109 | 3.1109 | 0.0 | 76.62 Neigh | 0.37641 | 0.37641 | 0.37641 | 0.0 | 9.27 Comm | 0.15948 | 0.15948 | 0.15948 | 0.0 | 3.93 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.02 Other | | 0.4123 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1464438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464438 -378.4907 -378.4907 -254.73954 324.36018 10.500205 -1099.079 -378.4907 0 1464500 -378.4945 -378.4945 4.744375 27.328135 -125.43965 112.34464 -378.4945 0 1464600 -378.49469 -378.49469 18.053709 8.5653797 12.385308 33.210438 -378.49469 0 1464700 -378.4947 -378.4947 0.42416332 -1.8148224 1.8650526 1.2222598 -378.4947 0 1464800 -378.4947 -378.4947 -1.0158184 -1.2166128 -0.72620354 -1.104639 -378.4947 0 1464888 -378.4947 -378.4947 0.0014382161 0.020020099 -0.0256819 0.009976449 -378.4947 0 Loop time of 4.8853 on 1 procs for 450 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 = -378.490695175 -378.494699371 -378.494699371 Force two-norm initial, final = 1.06081 3.05716e-05 Force max component initial, final = 0.971802 2.27031e-05 Final line search alpha, max atom move = 1 2.27031e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2237 | 3.2237 | 3.2237 | 0.0 | 65.99 Neigh | 1.0447 | 1.0447 | 1.0447 | 0.0 | 21.39 Comm | 0.21168 | 0.21168 | 0.21168 | 0.0 | 4.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.02 Other | | 0.4039 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 221 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464888 -378.62939 -378.62939 -312.85988 320.67438 60.892823 -1320.1468 -378.62939 0 1464900 -378.63316 -378.63316 473.77872 464.99619 596.3972 359.94278 -378.63316 0 1465000 -378.63462 -378.63462 118.63643 121.02314 140.19728 94.688867 -378.63462 0 1465100 -378.63467 -378.63467 -1.3618752 -3.3205722 -5.4534571 4.6884038 -378.63467 0 1465200 -378.63468 -378.63468 1.0931126 0.08627937 0.79944866 2.3936098 -378.63468 0 1465300 -378.63468 -378.63468 -0.41956749 -0.0090676247 0.44267815 -1.692313 -378.63468 0 1465400 -378.63468 -378.63468 -0.52834242 -0.27468059 -0.21398181 -1.0963649 -378.63468 0 1465500 -378.63468 -378.63468 0.099809764 0.20582444 0.11720309 -0.023598243 -378.63468 0 1465600 -378.63468 -378.63468 -0.001466386 0.016526821 0.031559754 -0.052485733 -378.63468 0 1465700 -378.63468 -378.63468 4.6107e-06 5.7117348e-05 -7.6738242e-05 3.3452995e-05 -378.63468 0 1465800 -378.63468 -378.63468 2.5866582e-07 2.5844984e-07 2.6058156e-07 2.5696607e-07 -378.63468 0 1465900 -378.63468 -378.63468 -9.8324633e-09 -1.8800834e-08 -1.1312022e-08 6.1546583e-10 -378.63468 0 1465945 -378.63468 -378.63468 6.5146593e-10 1.0277028e-09 6.0553269e-10 3.2116228e-10 -378.63468 0 Loop time of 9.82023 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.629388288 -378.634676689 -378.634676689 Force two-norm initial, final = 1.25455 3.16305e-12 Force max component initial, final = 1.16695 9.08023e-13 Final line search alpha, max atom move = 1 9.08023e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6824 | 7.6824 | 7.6824 | 0.0 | 78.23 Neigh | 0.80224 | 0.80224 | 0.80224 | 0.0 | 8.17 Comm | 0.425 | 0.425 | 0.425 | 0.0 | 4.33 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.01 Modify | 0.055262 | 0.055262 | 0.055262 | 0.0 | 0.56 Other | | 0.8548 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465945 -378.78272 -378.78272 -288.84277 451.02085 96.830244 -1414.3794 -378.78272 0 1466000 -378.78869 -378.78869 -28.701158 132.03828 -72.494863 -145.64689 -378.78869 0 1466100 -378.78902 -378.78902 -4.0595624 8.0356278 -4.3733336 -15.840981 -378.78902 0 1466200 -378.78905 -378.78905 -2.146129 0.66058748 -1.9657342 -5.1332403 -378.78905 0 1466300 -378.78905 -378.78905 0.4723735 0.41861774 0.49689463 0.50160813 -378.78905 0 1466382 -378.78905 -378.78905 0.00071903293 -0.00058248399 0.0023650546 0.00037452816 -378.78905 0 Loop time of 4.5564 on 1 procs for 437 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 = -378.782722219 -378.789045921 -378.789045921 Force two-norm initial, final = 1.3709 7.468e-06 Force max component initial, final = 1.24986 2.08948e-06 Final line search alpha, max atom move = 1 2.08948e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3884 | 3.3884 | 3.3884 | 0.0 | 74.37 Neigh | 0.58344 | 0.58344 | 0.58344 | 0.0 | 12.80 Comm | 0.15036 | 0.15036 | 0.15036 | 0.0 | 3.30 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.02 Other | | 0.433 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 174 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 : 1466382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466382 -378.94506 -378.94506 -324.58409 434.50123 70.666879 -1478.9204 -378.94506 0 1466400 -378.95066 -378.95066 -108.00989 -156.19217 -120.14346 -47.694053 -378.95066 0 1466500 -378.95202 -378.95202 -38.738574 -50.382058 31.834204 -97.667868 -378.95202 0 1466600 -378.95213 -378.95213 -9.9827391 -0.24696835 -18.952248 -10.749001 -378.95213 0 1466700 -378.95213 -378.95213 -1.048731 0.12819285 -2.4210513 -0.85333463 -378.95213 0 1466800 -378.95213 -378.95213 -0.0016557615 -0.0022652905 -0.0028406794 0.00013868545 -378.95213 0 1466850 -378.95213 -378.95213 -0.011160327 -0.012851612 -0.007178342 -0.013451026 -378.95213 0 Loop time of 4.88161 on 1 procs for 468 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 = -378.945064311 -378.952133815 -378.952133815 Force two-norm initial, final = 1.42375 1.76447e-05 Force max component initial, final = 1.30649 1.18848e-05 Final line search alpha, max atom move = 1 1.18848e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.526 | 3.526 | 3.526 | 0.0 | 72.23 Neigh | 0.94351 | 0.94351 | 0.94351 | 0.0 | 19.33 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 2.12 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.02 Other | | 0.3071 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 193 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466850 -379.1095 -379.1095 -299.56874 391.4679 173.8393 -1464.0134 -379.1095 0 1466900 -379.11618 -379.11618 88.890278 106.2202 114.91275 45.537888 -379.11618 0 1467000 -379.11663 -379.11663 1.0188959 2.2689831 6.4857649 -5.6980603 -379.11663 0 1467100 -379.11665 -379.11665 -10.133169 -7.6749051 -13.122342 -9.6022605 -379.11665 0 1467200 -379.11665 -379.11665 2.8031319 1.8419061 4.9214858 1.6460039 -379.11665 0 1467300 -379.11665 -379.11665 0.31212875 0.16885485 0.11817995 0.64935145 -379.11665 0 1467400 -379.11665 -379.11665 -0.0017313492 0.0016423943 -0.0096444149 0.0028079729 -379.11665 0 1467500 -379.11665 -379.11665 -0.00050832914 -0.00051972157 -0.00072630649 -0.00027895935 -379.11665 0 1467600 -379.11665 -379.11665 -2.2415986e-06 -9.4766312e-06 3.5787492e-06 -8.2691392e-07 -379.11665 0 1467640 -379.11665 -379.11665 5.0273252e-09 -9.4937616e-08 1.704424e-07 -6.0422809e-08 -379.11665 0 Loop time of 7.79901 on 1 procs for 790 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 = -379.109500862 -379.116651476 -379.116651476 Force two-norm initial, final = 1.40868 1.81662e-10 Force max component initial, final = 1.29292 1.50483e-10 Final line search alpha, max atom move = 1 1.50483e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4859 | 5.4859 | 5.4859 | 0.0 | 70.34 Neigh | 1.1213 | 1.1213 | 1.1213 | 0.0 | 14.38 Comm | 0.35689 | 0.35689 | 0.35689 | 0.0 | 4.58 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.01804 | 0.01804 | 0.01804 | 0.0 | 0.23 Other | | 0.8165 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 238 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467640 -379.26744 -379.26744 -283.07348 308.63361 226.77597 -1384.63 -379.26744 0 1467700 -379.27372 -379.27372 182.24934 223.26972 250.58022 72.898069 -379.27372 0 1467800 -379.27402 -379.27402 61.319448 67.028962 67.789295 49.140088 -379.27402 0 1467900 -379.27405 -379.27405 0.64536141 3.8896303 6.4197518 -8.3732978 -379.27405 0 1468000 -379.27405 -379.27405 -0.34182258 1.5874629 -3.2008962 0.58796559 -379.27405 0 1468100 -379.27405 -379.27405 0.046771923 0.020082275 -0.30452014 0.42475364 -379.27405 0 1468200 -379.27405 -379.27405 0.061775433 0.03422575 0.084569424 0.066531125 -379.27405 0 1468300 -379.27405 -379.27405 0.00097420605 0.0020041252 0.0010880213 -0.00016952835 -379.27405 0 1468400 -379.27405 -379.27405 -4.4409496e-06 -1.8209882e-05 8.8261637e-06 -3.9391302e-06 -379.27405 0 1468420 -379.27405 -379.27405 2.2174337e-08 2.2803179e-08 2.7592823e-08 1.612701e-08 -379.27405 0 Loop time of 8.16993 on 1 procs for 780 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 = -379.267442814 -379.274046848 -379.274046848 Force two-norm initial, final = 1.32837 2.22365e-10 Force max component initial, final = 1.22246 5.3678e-11 Final line search alpha, max atom move = 1 5.3678e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8682 | 5.8682 | 5.8682 | 0.0 | 71.83 Neigh | 1.3731 | 1.3731 | 1.3731 | 0.0 | 16.81 Comm | 0.35894 | 0.35894 | 0.35894 | 0.0 | 4.39 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.22 Other | | 0.5513 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 348 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468420 -379.40962 -379.40962 -274.51764 172.76874 240.82212 -1237.1438 -379.40962 0 1468500 -379.41491 -379.41491 98.039663 69.419243 57.237147 167.4626 -379.41491 0 1468600 -379.41508 -379.41508 -9.0566763 -23.022945 13.977018 -18.124102 -379.41508 0 1468700 -379.41509 -379.41509 -0.097741419 -0.68304153 -0.28168842 0.67150569 -379.41509 0 1468800 -379.41509 -379.41509 -0.42099272 -0.41247958 1.0154671 -1.8659657 -379.41509 0 1468900 -379.41509 -379.41509 0.15008096 0.086265741 0.44329844 -0.079321291 -379.41509 0 1469000 -379.41509 -379.41509 0.0024490673 -0.01335408 0.00064877651 0.020052506 -379.41509 0 1469072 -379.41509 -379.41509 -0.014589847 0.003088131 0.0083370739 -0.055194746 -379.41509 0 Loop time of 6.16593 on 1 procs for 652 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 = -379.409616652 -379.415086749 -379.415086749 Force two-norm initial, final = 1.17846 5.0702e-05 Force max component initial, final = 1.09197 4.87268e-05 Final line search alpha, max atom move = 1 4.87268e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8524 | 4.8524 | 4.8524 | 0.0 | 78.70 Neigh | 0.61991 | 0.61991 | 0.61991 | 0.0 | 10.05 Comm | 0.224 | 0.224 | 0.224 | 0.0 | 3.63 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.29 Other | | 0.4517 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 143 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 : 1469072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469072 -379.52794 -379.52794 -230.22138 26.237197 298.34174 -1015.2431 -379.52794 0 1469100 -379.53109 -379.53109 59.280707 81.319169 75.926302 20.596649 -379.53109 0 1469200 -379.53173 -379.53173 -7.5374507 11.414628 7.8688411 -41.895822 -379.53173 0 1469300 -379.53178 -379.53178 -0.98256127 1.6976962 -2.1599938 -2.4853861 -379.53178 0 1469400 -379.53179 -379.53179 -0.19836666 -0.51160776 -0.35489681 0.2714046 -379.53179 0 1469500 -379.53179 -379.53179 0.00514915 -0.0099797171 -0.033643047 0.059070214 -379.53179 0 1469600 -379.53179 -379.53179 -0.0096692833 -0.022777987 -0.0083339017 0.0021040392 -379.53179 0 1469679 -379.53179 -379.53179 -0.0025069859 -0.0056288216 0.0038844295 -0.0057765658 -379.53179 0 Loop time of 5.98542 on 1 procs for 607 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 = -379.527944797 -379.531785477 -379.531785477 Force two-norm initial, final = 0.980437 1.47779e-05 Force max component initial, final = 0.895861 5.09811e-06 Final line search alpha, max atom move = 1 5.09811e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6496 | 4.6496 | 4.6496 | 0.0 | 77.68 Neigh | 0.69029 | 0.69029 | 0.69029 | 0.0 | 11.53 Comm | 0.24954 | 0.24954 | 0.24954 | 0.0 | 4.17 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.02 Other | | 0.3943 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 180 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469679 -379.61385 -379.61385 -147.55297 -119.46914 404.27464 -727.46442 -379.61385 0 1469700 -379.61557 -379.61557 -217.4369 -227.78029 -378.92145 -45.608951 -379.61557 0 1469800 -379.61612 -379.61612 -26.735163 -56.04754 -60.846438 36.688488 -379.61612 0 1469900 -379.61618 -379.61618 -1.4816072 3.7505593 -0.26564997 -7.929731 -379.61618 0 1470000 -379.61618 -379.61618 0.30295524 -3.3822292 3.8719506 0.41914433 -379.61618 0 1470100 -379.61618 -379.61618 -0.019940721 -0.013168451 0.024748294 -0.071402005 -379.61618 0 1470200 -379.61618 -379.61618 0.0050282614 0.0042443755 0.00011410873 0.0107263 -379.61618 0 1470300 -379.61618 -379.61618 -7.4253036e-05 0.0003997344 4.9017825e-05 -0.00067151134 -379.61618 0 1470400 -379.61618 -379.61618 7.6573635e-07 8.4737225e-07 6.6839806e-07 7.8143872e-07 -379.61618 0 1470450 -379.61618 -379.61618 -5.2794702e-09 1.8135267e-08 -5.8604065e-08 2.4630387e-08 -379.61618 0 Loop time of 7.84516 on 1 procs for 771 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 = -379.613854154 -379.616181098 -379.616181098 Force two-norm initial, final = 0.773073 3.07235e-10 Force max component initial, final = 0.641776 6.46983e-11 Final line search alpha, max atom move = 1 6.46983e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5395 | 5.5395 | 5.5395 | 0.0 | 70.61 Neigh | 1.3735 | 1.3735 | 1.3735 | 0.0 | 17.51 Comm | 0.37862 | 0.37862 | 0.37862 | 0.0 | 4.83 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.02 Other | | 0.5515 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 289 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470450 -379.66383 -379.66383 -36.784829 -136.14948 431.65889 -405.8639 -379.66383 0 1470500 -379.66462 -379.66462 -48.729243 -64.126082 -69.20671 -12.854935 -379.66462 0 1470600 -379.66471 -379.66471 4.2759786 5.2126308 5.8232347 1.7920702 -379.66471 0 1470700 -379.66475 -379.66475 -1.6038074 -4.3869239 -5.110245 4.6857467 -379.66475 0 1470800 -379.66475 -379.66475 2.6476215 1.9314724 6.4366329 -0.42524074 -379.66475 0 1470900 -379.66475 -379.66475 0.3509827 0.52766173 0.22014292 0.30514344 -379.66475 0 1471000 -379.66475 -379.66475 0.046202188 -0.099426983 0.17049561 0.067537939 -379.66475 0 1471100 -379.66475 -379.66475 0.070776472 0.17197555 0.12284438 -0.082490518 -379.66475 0 1471200 -379.66475 -379.66475 0.0040264417 -0.01775639 -0.0092514006 0.039087115 -379.66475 0 1471300 -379.66475 -379.66475 1.219355e-05 -0.00010447048 0.00013802714 3.0239902e-06 -379.66475 0 1471400 -379.66475 -379.66475 3.5841132e-07 3.4589924e-07 3.7904643e-07 3.502883e-07 -379.66475 0 1471493 -379.66475 -379.66475 2.7508124e-10 -1.4492784e-08 7.8218344e-09 7.4961928e-09 -379.66475 0 Loop time of 9.82598 on 1 procs for 1043 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 = -379.663827774 -379.664752408 -379.664752408 Force two-norm initial, final = 0.551698 1.60593e-11 Force max component initial, final = 0.380747 1.27841e-11 Final line search alpha, max atom move = 1 1.27841e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0657 | 8.0657 | 8.0657 | 0.0 | 82.09 Neigh | 0.90699 | 0.90699 | 0.90699 | 0.0 | 9.23 Comm | 0.16927 | 0.16927 | 0.16927 | 0.0 | 1.72 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0027933 | 0.0027933 | 0.0027933 | 0.0 | 0.03 Other | | 0.6808 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 200 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471493 -379.67896 -379.67896 45.406007 -332.60335 484.76738 -15.946008 -379.67896 0 1471500 -379.67907 -379.67907 -7.2826869 51.458766 -27.236747 -46.07008 -379.67907 0 1471600 -379.67908 -379.67908 1.1987005 1.2577671 1.6081134 0.730221 -379.67908 0 1471700 -379.67908 -379.67908 -0.36420896 0.012847314 0.23267339 -1.3381476 -379.67908 0 1471800 -379.67908 -379.67908 0.23292756 0.3093429 0.3271864 0.062253374 -379.67908 0 1471900 -379.67908 -379.67908 0.022422659 0.020013575 0.014989555 0.032264847 -379.67908 0 1471961 -379.67908 -379.67908 -0.00054656782 0.0076356152 -0.0040518081 -0.0052235106 -379.67908 0 Loop time of 4.03894 on 1 procs for 468 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 = -379.678956819 -379.679083985 -379.679083985 Force two-norm initial, final = 0.520178 1.97998e-05 Force max component initial, final = 0.427579 6.73645e-06 Final line search alpha, max atom move = 1 6.73645e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2744 | 3.2744 | 3.2744 | 0.0 | 81.07 Neigh | 0.087683 | 0.087683 | 0.087683 | 0.0 | 2.17 Comm | 0.17227 | 0.17227 | 0.17227 | 0.0 | 4.27 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.03 Other | | 0.5034 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1471961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471961 -379.66347 -379.66347 97.120337 -504.74167 461.63901 334.46367 -379.66347 0 1472000 -379.66373 -379.66373 31.622533 8.9890726 0.56834118 85.310184 -379.66373 0 1472100 -379.66378 -379.66378 18.668959 12.40494 12.465119 31.136819 -379.66378 0 1472200 -379.6638 -379.6638 -8.1414323 -4.0570535 -12.272015 -8.0952282 -379.6638 0 1472300 -379.6638 -379.6638 -0.37527054 0.015698179 0.11906707 -1.2605769 -379.6638 0 1472400 -379.6638 -379.6638 0.029210422 0.21960627 -0.13518821 0.0032132016 -379.6638 0 1472456 -379.6638 -379.6638 0.0036323507 0.015959836 -0.00089036061 -0.004172423 -379.6638 0 Loop time of 5.04106 on 1 procs for 495 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.663471634 -379.66379785 -379.66379785 Force two-norm initial, final = 0.673839 1.75926e-05 Force max component initial, final = 0.445211 1.40828e-05 Final line search alpha, max atom move = 1 1.40828e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6811 | 3.6811 | 3.6811 | 0.0 | 73.02 Neigh | 0.83868 | 0.83868 | 0.83868 | 0.0 | 16.64 Comm | 0.1625 | 0.1625 | 0.1625 | 0.0 | 3.22 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.02 Other | | 0.3575 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472456 -379.62501 -379.62501 18.932343 -614.80058 502.03264 169.56497 -379.62501 0 1472500 -379.62549 -379.62549 1.7621687 5.7914233 -30.998876 30.493959 -379.62549 0 1472600 -379.62551 -379.62551 5.6374879 1.1568317 9.7036167 6.0520153 -379.62551 0 1472700 -379.62551 -379.62551 -0.62276911 -1.007153 -0.49972315 -0.3614312 -379.62551 0 1472800 -379.62551 -379.62551 -0.23925299 -0.62124421 -0.58405571 0.48754094 -379.62551 0 1472900 -379.62551 -379.62551 -0.14442565 -0.17089532 -0.18491405 -0.077467571 -379.62551 0 1473000 -379.62551 -379.62551 -0.060265796 -0.092299337 -0.043250351 -0.045247701 -379.62551 0 1473100 -379.62551 -379.62551 -0.040539597 0.012991157 -0.043077463 -0.091532484 -379.62551 0 1473101 -379.62551 -379.62551 0.03026318 0.032989635 0.032120872 0.025679035 -379.62551 0 Loop time of 5.65585 on 1 procs for 645 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 = -379.625007135 -379.6255094 -379.6255094 Force two-norm initial, final = 0.723383 6.92791e-05 Force max component initial, final = 0.542329 2.91112e-05 Final line search alpha, max atom move = 1 2.91112e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.615 | 4.615 | 4.615 | 0.0 | 81.60 Neigh | 0.22615 | 0.22615 | 0.22615 | 0.0 | 4.00 Comm | 0.20463 | 0.20463 | 0.20463 | 0.0 | 3.62 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.02 Other | | 0.6084 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1473101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473101 -379.67288 -379.67288 58.230202 14.212498 202.33555 -41.857447 -379.67288 0 1473200 -379.67326 -379.67326 0.4097492 0.13365545 -0.3312946 1.4268868 -379.67326 0 1473300 -379.67326 -379.67326 0.22537665 0.53433937 0.24541584 -0.10362527 -379.67326 0 1473400 -379.67326 -379.67326 0.016043406 -0.00092816473 0.18792602 -0.13886764 -379.67326 0 1473500 -379.67326 -379.67326 -0.0049187709 -0.00726687 -0.0065469311 -0.00094251156 -379.67326 0 1473600 -379.67326 -379.67326 -1.4875193e-05 -8.0590859e-06 -6.1620824e-06 -3.0404411e-05 -379.67326 0 1473700 -379.67326 -379.67326 -2.8390459e-08 -4.2816125e-07 3.5265479e-07 -9.6649181e-09 -379.67326 0 1473776 -379.67326 -379.67326 1.9198074e-08 -2.3878796e-08 3.7518146e-08 4.3954871e-08 -379.67326 0 Loop time of 5.73601 on 1 procs for 675 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 = -379.672882769 -379.673255285 -379.673255285 Force two-norm initial, final = 0.215525 5.76024e-11 Force max component initial, final = 0.178487 3.87767e-11 Final line search alpha, max atom move = 1 3.87767e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1136 | 5.1136 | 5.1136 | 0.0 | 89.15 Neigh | 0.081823 | 0.081823 | 0.081823 | 0.0 | 1.43 Comm | 0.15082 | 0.15082 | 0.15082 | 0.0 | 2.63 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.02 Other | | 0.3881 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473776 -379.62404 -379.62404 87.819859 -674.34991 507.53709 430.2724 -379.62404 0 1473800 -379.62479 -379.62479 14.445061 38.10438 -24.651875 29.882677 -379.62479 0 1473900 -379.62488 -379.62488 1.5927415 -1.6315954 1.5139267 4.8958932 -379.62488 0 1474000 -379.62488 -379.62488 0.30439267 1.7590656 -0.69695738 -0.14893023 -379.62488 0 1474100 -379.62488 -379.62488 -0.17244359 -0.13076483 -0.2485976 -0.13796834 -379.62488 0 1474200 -379.62489 -379.62489 -0.024286832 -0.03560714 -0.013611626 -0.02364173 -379.62489 0 1474300 -379.62489 -379.62489 -0.0016741707 -0.0015314749 -0.001616021 -0.0018750161 -379.62489 0 1474400 -379.62489 -379.62489 -0.00021348375 -0.00011501335 0.00083537596 -0.0013608139 -379.62489 0 1474427 -379.62489 -379.62489 0.00030221314 0.00025427202 -0.00041839116 0.0010707586 -379.62489 0 Loop time of 5.79479 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 = -379.62404213 -379.624885005 -379.624885005 Force two-norm initial, final = 0.845694 1.05953e-06 Force max component initial, final = 0.594892 9.44505e-07 Final line search alpha, max atom move = 1 9.44505e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8184 | 4.8184 | 4.8184 | 0.0 | 83.15 Neigh | 0.27717 | 0.27717 | 0.27717 | 0.0 | 4.78 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 2.37 Output | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.28 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.02 Other | | 0.544 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1474427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474427 -379.56624 -379.56624 -11.758965 -740.72632 400.94107 304.50835 -379.56624 0 1474500 -379.56708 -379.56708 26.087346 44.984901 44.682094 -11.404957 -379.56708 0 1474600 -379.5671 -379.5671 2.7263183 2.9340046 1.5543414 3.6906089 -379.5671 0 1474700 -379.5671 -379.5671 0.16979248 0.84606667 -0.18630912 -0.15038013 -379.5671 0 1474800 -379.5671 -379.5671 -0.031664881 0.39175681 -0.10427124 -0.38248021 -379.5671 0 1474900 -379.5671 -379.5671 0.030012672 0.17418661 0.36943011 -0.4535787 -379.5671 0 1475000 -379.5671 -379.5671 0.2883391 0.25464703 0.38560291 0.22476736 -379.5671 0 1475100 -379.5671 -379.5671 -0.0087064634 -0.036531508 -0.062890632 0.07330275 -379.5671 0 1475200 -379.5671 -379.5671 -0.00093305888 -0.003669057 0.0063539404 -0.00548406 -379.5671 0 1475241 -379.5671 -379.5671 4.5567412e-05 3.2611496e-05 2.5505941e-05 7.8584798e-05 -379.5671 0 Loop time of 7.47414 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 = -379.566241617 -379.567100756 -379.567100756 Force two-norm initial, final = 0.80269 8.43888e-08 Force max component initial, final = 0.653491 6.93225e-08 Final line search alpha, max atom move = 1 6.93225e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8674 | 5.8674 | 5.8674 | 0.0 | 78.50 Neigh | 0.52575 | 0.52575 | 0.52575 | 0.0 | 7.03 Comm | 0.30592 | 0.30592 | 0.30592 | 0.0 | 4.09 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.02 Other | | 0.773 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 130 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475241 -379.50804 -379.50804 37.131819 -650.9524 313.19494 449.15292 -379.50804 0 1475300 -379.50891 -379.50891 -43.452219 -58.74949 -13.871336 -57.73583 -379.50891 0 1475400 -379.50894 -379.50894 2.0267536 1.4582166 -3.8707661 8.4928102 -379.50894 0 1475500 -379.50894 -379.50894 0.17109824 0.32037584 0.23343481 -0.040515923 -379.50894 0 1475600 -379.50894 -379.50894 0.023702314 0.0065751465 -0.048643567 0.11317536 -379.50894 0 1475700 -379.50894 -379.50894 1.8421882e-06 1.3417174e-05 -2.6262804e-05 1.8372195e-05 -379.50894 0 1475800 -379.50894 -379.50894 1.9097587e-06 1.7950234e-06 2.5794804e-06 1.3547722e-06 -379.50894 0 1475837 -379.50894 -379.50894 9.4770716e-08 -1.6386875e-07 4.1210876e-07 3.6072143e-08 -379.50894 0 Loop time of 5.38899 on 1 procs for 596 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 = -379.508035374 -379.508941483 -379.508941483 Force two-norm initial, final = 0.764489 4.68703e-10 Force max component initial, final = 0.574297 3.63527e-10 Final line search alpha, max atom move = 1 3.63527e-10 Iterations, force evaluations = 596 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3607 | 4.3607 | 4.3607 | 0.0 | 80.92 Neigh | 0.30908 | 0.30908 | 0.30908 | 0.0 | 5.74 Comm | 0.23554 | 0.23554 | 0.23554 | 0.0 | 4.37 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.02 Other | | 0.4821 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1475837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475837 -379.45644 -379.45644 1.8260175 -462.5432 249.73912 218.28213 -379.45644 0 1475900 -379.45698 -379.45698 23.499438 18.465861 16.401238 35.631216 -379.45698 0 1476000 -379.45701 -379.45701 -6.0284525 -2.6728046 -7.8204384 -7.5921145 -379.45701 0 1476100 -379.45702 -379.45702 0.16276875 1.4427583 -1.4079169 0.45346493 -379.45702 0 1476200 -379.45702 -379.45702 -0.47237003 1.7948455 -1.7417364 -1.4702192 -379.45702 0 1476300 -379.45702 -379.45702 -0.015652845 0.014368018 -0.015543975 -0.045782577 -379.45702 0 1476400 -379.45702 -379.45702 0.0038318454 0.016113767 -0.017541758 0.012923527 -379.45702 0 1476500 -379.45702 -379.45702 -0.0025360077 0.043673649 -0.026376181 -0.024905491 -379.45702 0 1476600 -379.45702 -379.45702 -0.0052229649 -0.0059387919 0.0031844493 -0.012914552 -379.45702 0 1476693 -379.45702 -379.45702 3.772689e-06 9.3128512e-06 -2.0949719e-06 4.1001876e-06 -379.45702 0 Loop time of 7.47528 on 1 procs for 856 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 = -379.456438899 -379.457021588 -379.457021588 Force two-norm initial, final = 0.518198 9.81614e-09 Force max component initial, final = 0.408088 8.21848e-09 Final line search alpha, max atom move = 1 8.21848e-09 Iterations, force evaluations = 856 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1903 | 6.1903 | 6.1903 | 0.0 | 82.81 Neigh | 0.30882 | 0.30882 | 0.30882 | 0.0 | 4.13 Comm | 0.26411 | 0.26411 | 0.26411 | 0.0 | 3.53 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.02 Other | | 0.7099 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476693 -379.41711 -379.41711 48.960172 -330.22556 173.19835 303.90772 -379.41711 0 1476700 -379.41737 -379.41737 -107.11844 114.18808 -201.32872 -234.21469 -379.41737 0 1476800 -379.41752 -379.41752 -0.70674541 -4.3966946 -3.8804808 6.1569392 -379.41752 0 1476900 -379.41752 -379.41752 0.14854029 0.31892943 0.0070632053 0.11962823 -379.41752 0 1477000 -379.41752 -379.41752 0.0039687661 -0.03092039 0.039769274 0.0030574147 -379.41752 0 1477100 -379.41752 -379.41752 0.00018588264 -0.00044424131 0.00089008945 0.00011179976 -379.41752 0 1477200 -379.41752 -379.41752 1.1622195e-08 -2.4250222e-08 -3.9405783e-09 6.3057384e-08 -379.41752 0 1477212 -379.41752 -379.41752 9.7718866e-12 -1.0005554e-08 3.987374e-09 6.0474956e-09 -379.41752 0 Loop time of 4.67051 on 1 procs for 519 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 = -379.417111886 -379.417522115 -379.417522115 Force two-norm initial, final = 0.436876 1.36279e-11 Force max component initial, final = 0.29136 8.82965e-12 Final line search alpha, max atom move = 1 8.82965e-12 Iterations, force evaluations = 519 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.91 | 3.91 | 3.91 | 0.0 | 83.72 Neigh | 0.30652 | 0.30652 | 0.30652 | 0.0 | 6.56 Comm | 0.16167 | 0.16167 | 0.16167 | 0.0 | 3.46 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.02 Other | | 0.2909 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 1477212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477212 -379.39187 -379.39187 -23.657181 -229.49514 125.28061 33.242983 -379.39187 0 1477300 -379.392 -379.392 -1.5318566 -6.919783 6.5518505 -4.2276374 -379.392 0 1477400 -379.392 -379.392 -0.95979594 -0.6718841 -1.365429 -0.84207476 -379.392 0 1477500 -379.392 -379.392 0.034919677 0.090577992 -0.32365663 0.33783767 -379.392 0 1477600 -379.392 -379.392 -0.0028167314 -0.033171217 -0.0018322825 0.026553305 -379.392 0 1477700 -379.392 -379.392 -0.00087060248 -0.001319104 -0.00037229514 -0.00092040828 -379.392 0 1477711 -379.392 -379.392 6.1127229e-06 4.3379158e-05 1.5925875e-05 -4.0966865e-05 -379.392 0 Loop time of 4.38647 on 1 procs for 499 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 = -379.391870125 -379.392004285 -379.392004285 Force two-norm initial, final = 0.240634 6.98708e-08 Force max component initial, final = 0.202493 3.82786e-08 Final line search alpha, max atom move = 1 3.82786e-08 Iterations, force evaluations = 499 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6905 | 3.6905 | 3.6905 | 0.0 | 84.13 Neigh | 0.17983 | 0.17983 | 0.17983 | 0.0 | 4.10 Comm | 0.094877 | 0.094877 | 0.094877 | 0.0 | 2.16 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.03 Other | | 0.42 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1477711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477711 -379.38403 -379.38403 -33.444457 -154.51232 44.295218 9.8837349 -379.38403 0 1477800 -379.38407 -379.38407 12.21465 15.104361 14.205813 7.333777 -379.38407 0 1477900 -379.38407 -379.38407 0.30468283 1.2424567 -0.68949785 0.36108965 -379.38407 0 1478000 -379.38407 -379.38407 0.015883028 0.015079394 0.022021095 0.010548594 -379.38407 0 1478030 -379.38407 -379.38407 0.006965108 0.013437243 0.0011093028 0.006348778 -379.38407 0 Loop time of 2.8429 on 1 procs for 319 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 = -379.384033823 -379.384068841 -379.384068841 Force two-norm initial, final = 0.144409 3.73446e-05 Force max component initial, final = 0.136331 1.18566e-05 Final line search alpha, max atom move = 1 1.18566e-05 Iterations, force evaluations = 319 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6039 | 2.6039 | 2.6039 | 0.0 | 91.59 Neigh | 0.03495 | 0.03495 | 0.03495 | 0.0 | 1.23 Comm | 0.03505 | 0.03505 | 0.03505 | 0.0 | 1.23 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.03 Other | | 0.1681 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478030 -379.39401 -379.39401 -66.957346 -4.8993317 -47.644624 -148.32808 -379.39401 0 1478100 -379.39406 -379.39406 -1.4270939 -1.2440716 -1.3610072 -1.6762029 -379.39406 0 1478200 -379.39406 -379.39406 -0.092235905 0.052887872 -0.078592305 -0.25100328 -379.39406 0 1478300 -379.39406 -379.39406 -0.063266447 -0.069582203 0.033873811 -0.15409095 -379.39406 0 1478400 -379.39406 -379.39406 -0.0061893107 -0.045412547 0.045280622 -0.018436007 -379.39406 0 1478453 -379.39406 -379.39406 0.0044809791 -0.0008921295 0.010107687 0.0042273804 -379.39406 0 Loop time of 3.68817 on 1 procs for 423 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 = -379.394014175 -379.394062979 -379.394062979 Force two-norm initial, final = 0.140645 1.64509e-05 Force max component initial, final = 0.130871 8.91768e-06 Final line search alpha, max atom move = 1 8.91768e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.116 | 3.116 | 3.116 | 0.0 | 84.49 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 3.27 Comm | 0.073573 | 0.073573 | 0.073573 | 0.0 | 1.99 Output | 0.016406 | 0.016406 | 0.016406 | 0.0 | 0.44 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.03 Other | | 0.3607 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 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 : 1478453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478453 -379.42031 -379.42031 -48.915188 230.18499 -138.06431 -238.86625 -379.42031 0 1478500 -379.4205 -379.4205 3.6009298 1.2160725 1.5579133 8.0288034 -379.4205 0 1478600 -379.42051 -379.42051 0.6708504 1.3191576 0.42172034 0.27167323 -379.42051 0 1478700 -379.42051 -379.42051 1.7132686 1.5703929 2.5384141 1.0309989 -379.42051 0 1478800 -379.42051 -379.42051 0.76856289 0.69789099 1.0256327 0.58216494 -379.42051 0 1478900 -379.42051 -379.42051 0.061990126 0.079741118 -0.00093641031 0.10716567 -379.42051 0 1479000 -379.42051 -379.42051 0.0046195432 -0.005565267 0.0049761686 0.014447728 -379.42051 0 1479100 -379.42051 -379.42051 0.0027788984 0.0036739882 0.0087430788 -0.0040803717 -379.42051 0 1479200 -379.42051 -379.42051 7.2238354e-06 9.1996209e-06 5.182173e-06 7.2897123e-06 -379.42051 0 1479300 -379.42051 -379.42051 3.7128933e-09 4.7217154e-09 4.353268e-09 2.0636965e-09 -379.42051 0 1479331 -379.42051 -379.42051 -4.2952165e-09 -6.8367628e-09 -1.2007853e-08 5.9589659e-09 -379.42051 0 Loop time of 7.5248 on 1 procs for 878 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 = -379.420307187 -379.420510149 -379.420510149 Force two-norm initial, final = 0.324163 1.62336e-11 Force max component initial, final = 0.210743 1.05943e-11 Final line search alpha, max atom move = 1 1.05943e-11 Iterations, force evaluations = 878 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8744 | 6.8744 | 6.8744 | 0.0 | 91.36 Neigh | 0.064072 | 0.064072 | 0.064072 | 0.0 | 0.85 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 2.20 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.03 Other | | 0.4182 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1479331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479331 -379.46061 -379.46061 -97.114759 306.20693 -225.41109 -372.14012 -379.46061 0 1479400 -379.46109 -379.46109 2.6849195 -1.2671084 0.73183238 8.5900345 -379.46109 0 1479500 -379.4611 -379.4611 -0.79588065 0.19382809 -3.8064307 1.2249606 -379.4611 0 1479600 -379.4611 -379.4611 0.41282595 0.54923625 0.12595789 0.56328371 -379.4611 0 1479700 -379.4611 -379.4611 -0.012574203 -0.012477509 -0.012291453 -0.012953647 -379.4611 0 1479800 -379.4611 -379.4611 -2.3491656e-07 -3.9067878e-06 1.9028752e-05 -1.5826714e-05 -379.4611 0 1479870 -379.4611 -379.4611 -1.8551765e-08 2.4151972e-08 -8.8958876e-08 9.1516079e-09 -379.4611 0 Loop time of 4.91689 on 1 procs for 539 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 = -379.460605983 -379.461104638 -379.461104638 Force two-norm initial, final = 0.481448 7.75948e-10 Force max component initial, final = 0.328312 1.87317e-10 Final line search alpha, max atom move = 1 1.87317e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8258 | 3.8258 | 3.8258 | 0.0 | 77.81 Neigh | 0.34351 | 0.34351 | 0.34351 | 0.0 | 6.99 Comm | 0.25621 | 0.25621 | 0.25621 | 0.0 | 5.21 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.02 Other | | 0.49 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479870 -379.51252 -379.51252 -117.84007 420.94869 -307.65033 -466.81856 -379.51252 0 1479900 -379.51324 -379.51324 -2.9887821 91.20308 -33.800675 -66.368752 -379.51324 0 1480000 -379.51332 -379.51332 -0.03726553 -2.7157029 -1.2200075 3.8239139 -379.51332 0 1480100 -379.51332 -379.51332 -0.061351291 0.10730848 0.50659026 -0.79795262 -379.51332 0 1480200 -379.51332 -379.51332 -0.10812019 -0.45007833 -0.9187717 1.0444895 -379.51332 0 1480300 -379.51332 -379.51332 0.0053471732 0.021697198 -0.0072552515 0.0015995733 -379.51332 0 1480362 -379.51332 -379.51332 -0.005334912 -0.0027715395 -0.0072398938 -0.0059933025 -379.51332 0 Loop time of 4.50365 on 1 procs for 492 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 = -379.512515091 -379.51332389 -379.51332389 Force two-norm initial, final = 0.632045 8.94324e-06 Force max component initial, final = 0.411807 6.38703e-06 Final line search alpha, max atom move = 1 6.38703e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6861 | 3.6861 | 3.6861 | 0.0 | 81.85 Neigh | 0.27788 | 0.27788 | 0.27788 | 0.0 | 6.17 Comm | 0.16154 | 0.16154 | 0.16154 | 0.0 | 3.59 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.02 Other | | 0.3769 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1480362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480362 -379.5702 -379.5702 -78.975183 620.23911 -356.37358 -500.79107 -379.5702 0 1480400 -379.57114 -379.57114 14.966182 11.068075 22.023875 11.806597 -379.57114 0 1480500 -379.57124 -379.57124 9.1700738 9.5292866 10.828852 7.1520829 -379.57124 0 1480600 -379.57124 -379.57124 -0.088143427 -0.16825438 -0.087253726 -0.0089221735 -379.57124 0 1480700 -379.57124 -379.57124 0.055604425 0.021536287 0.031876605 0.11340038 -379.57124 0 1480800 -379.57124 -379.57124 -0.00014825392 -0.00011209333 -3.5022986e-05 -0.00029764543 -379.57124 0 1480900 -379.57124 -379.57124 -2.2465571e-07 -1.5566573e-06 7.5778712e-07 1.2490307e-07 -379.57124 0 1480913 -379.57124 -379.57124 6.7594839e-08 5.1875138e-07 -3.8991439e-07 7.3947523e-08 -379.57124 0 Loop time of 5.07862 on 1 procs for 551 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.570196811 -379.571243819 -379.571243819 Force two-norm initial, final = 0.784105 7.71838e-10 Force max component initial, final = 0.547096 4.57398e-10 Final line search alpha, max atom move = 1 4.57398e-10 Iterations, force evaluations = 551 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0987 | 4.0987 | 4.0987 | 0.0 | 80.70 Neigh | 0.38012 | 0.38012 | 0.38012 | 0.0 | 7.48 Comm | 0.21535 | 0.21535 | 0.21535 | 0.0 | 4.24 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.02 Other | | 0.383 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1480913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480913 -379.62859 -379.62859 -80.14651 683.2289 -426.25253 -497.4159 -379.62859 0 1481000 -379.6296 -379.6296 4.7865383 9.4627271 3.0436979 1.8531897 -379.6296 0 1481100 -379.62963 -379.62963 0.88358266 0.76692827 -0.090855387 1.9746751 -379.62963 0 1481200 -379.62963 -379.62963 0.2105201 -0.55662428 0.24865218 0.93953241 -379.62963 0 1481300 -379.62963 -379.62963 0.6899701 0.58043775 0.3675292 1.1219433 -379.62963 0 1481398 -379.62963 -379.62963 -5.5934474e-06 -0.00048010452 0.00047091597 -7.5917904e-06 -379.62963 0 Loop time of 4.60756 on 1 procs for 485 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 = -379.628592436 -379.629631183 -379.629631183 Force two-norm initial, final = 0.847557 1.04824e-06 Force max component initial, final = 0.602597 4.23263e-07 Final line search alpha, max atom move = 1 4.23263e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4394 | 3.4394 | 3.4394 | 0.0 | 74.65 Neigh | 0.38126 | 0.38126 | 0.38126 | 0.0 | 8.27 Comm | 0.21562 | 0.21562 | 0.21562 | 0.0 | 4.68 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.02 Other | | 0.5701 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1481398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481398 -379.67861 -379.67861 -135.47132 602.25435 -522.14663 -486.52168 -379.67861 0 1481400 -379.67883 -379.67883 -65.243293 -98.929021 -67.542031 -29.258825 -379.67883 0 1481500 -379.67954 -379.67954 11.119473 15.608156 8.206701 9.5435612 -379.67954 0 1481600 -379.67956 -379.67956 -1.2421892 -5.2241029 -2.7029058 4.200441 -379.67956 0 1481700 -379.67956 -379.67956 0.093836256 0.94981568 0.096107737 -0.76441465 -379.67956 0 1481800 -379.67956 -379.67956 -0.050053326 -0.079855558 -0.017863101 -0.052441319 -379.67956 0 1481900 -379.67956 -379.67956 0.00022607805 0.0028378261 -0.0033943988 0.0012348069 -379.67956 0 1482000 -379.67956 -379.67956 4.7892612e-06 5.3321334e-06 3.346773e-06 5.6888771e-06 -379.67956 0 1482100 -379.67956 -379.67956 8.8673312e-08 9.058327e-08 8.9003796e-08 8.6432871e-08 -379.67956 0 1482200 -379.67956 -379.67956 2.7142409e-08 2.7348991e-08 2.0038986e-08 3.4039251e-08 -379.67956 0 1482300 -379.67956 -379.67956 2.8929644e-09 3.9414845e-09 1.9477223e-09 2.7896862e-09 -379.67956 0 1482354 -379.67956 -379.67956 -1.4507893e-09 -9.1784775e-10 -1.3762493e-09 -2.0582708e-09 -379.67956 0 Loop time of 8.61978 on 1 procs for 956 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 = -379.678613363 -379.679557722 -379.679557722 Force two-norm initial, final = 0.834112 3.5224e-12 Force max component initial, final = 0.531144 1.81538e-12 Final line search alpha, max atom move = 1 1.81538e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8638 | 6.8638 | 6.8638 | 0.0 | 79.63 Neigh | 0.52645 | 0.52645 | 0.52645 | 0.0 | 6.11 Comm | 0.38765 | 0.38765 | 0.38765 | 0.0 | 4.50 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.03 Other | | 0.8393 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1482354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482354 -379.71103 -379.71103 -78.816373 600.00243 -547.9589 -288.49265 -379.71103 0 1482400 -379.71149 -379.71149 -8.9070617 -17.474819 -14.784877 5.5385102 -379.71149 0 1482500 -379.71151 -379.71151 2.0842337 -0.29843152 3.9574049 2.5937278 -379.71151 0 1482600 -379.71151 -379.71151 0.44323741 0.64306692 0.32580778 0.36083752 -379.71151 0 1482700 -379.71151 -379.71151 0.0048561656 -0.0032082307 0.04504869 -0.027271963 -379.71151 0 1482800 -379.71151 -379.71151 -8.680957e-06 -0.00018089084 0.00017042048 -1.5572512e-05 -379.71151 0 1482830 -379.71151 -379.71151 1.0385957e-07 -5.1039274e-07 5.1280946e-07 3.0916199e-07 -379.71151 0 Loop time of 4.23694 on 1 procs for 476 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 = -379.711027157 -379.711507398 -379.711507398 Force two-norm initial, final = 0.765307 1.27567e-08 Force max component initial, final = 0.529102 2.66753e-09 Final line search alpha, max atom move = 1 2.66753e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4384 | 3.4384 | 3.4384 | 0.0 | 81.15 Neigh | 0.16221 | 0.16221 | 0.16221 | 0.0 | 3.83 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 3.85 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.49 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.03 Other | | 0.4517 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1482830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482830 -379.71861 -379.71861 -12.748105 567.75479 -543.75104 -62.248065 -379.71861 0 1482900 -379.7188 -379.7188 0.84828224 2.8792572 -1.2508028 0.91639237 -379.7188 0 1483000 -379.71881 -379.71881 3.4819193 3.5299126 2.8085246 4.1073208 -379.71881 0 1483100 -379.71881 -379.71881 0.39806325 0.36779127 0.2319616 0.5944369 -379.71881 0 1483200 -379.71881 -379.71881 0.24226917 0.58476521 0.2294568 -0.087414509 -379.71881 0 1483300 -379.71881 -379.71881 0.034016169 -0.056541904 0.60936194 -0.45077153 -379.71881 0 1483400 -379.71881 -379.71881 -0.0066534537 -0.025259918 0.02015625 -0.014856692 -379.71881 0 1483500 -379.71881 -379.71881 -0.00019872162 -9.5875238e-05 0.00013885247 -0.00063914209 -379.71881 0 1483600 -379.71881 -379.71881 -1.6239318e-07 -1.5855592e-06 -2.1088949e-06 3.2072746e-06 -379.71881 0 1483646 -379.71881 -379.71881 -4.3957589e-08 3.6038024e-09 3.2591762e-08 -1.6806833e-07 -379.71881 0 Loop time of 6.96354 on 1 procs for 816 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 = -379.718610641 -379.718807217 -379.718807217 Force two-norm initial, final = 0.69607 1.52149e-10 Force max component initial, final = 0.500635 1.48202e-10 Final line search alpha, max atom move = 1 1.48202e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9787 | 5.9787 | 5.9787 | 0.0 | 85.86 Neigh | 0.0067408 | 0.0067408 | 0.0067408 | 0.0 | 0.10 Comm | 0.27095 | 0.27095 | 0.27095 | 0.0 | 3.89 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.03 Other | | 0.705 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 1483646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483646 -379.6937 -379.6937 44.003998 450.68014 -540.82658 222.15844 -379.6937 0 1483700 -379.69401 -379.69401 -14.282829 -10.348358 3.9890189 -36.489148 -379.69401 0 1483800 -379.69401 -379.69401 -0.30211671 0.81267196 0.072155645 -1.7911777 -379.69401 0 1483900 -379.69401 -379.69401 -3.1024663 -3.1375921 -5.2528895 -0.91691719 -379.69401 0 1484000 -379.69401 -379.69401 0.001909007 -0.00047723173 0.0047778538 0.0014263989 -379.69401 0 1484100 -379.69401 -379.69401 6.0151634e-06 -0.00028896219 -0.00010556004 0.00041256771 -379.69401 0 1484174 -379.69401 -379.69401 -2.5458691e-06 1.6236293e-05 5.046505e-05 -7.433895e-05 -379.69401 0 Loop time of 4.83147 on 1 procs for 528 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 = -379.693695373 -379.694014369 -379.694014369 Force two-norm initial, final = 0.654722 1.01339e-07 Force max component initial, final = 0.476886 6.55467e-08 Final line search alpha, max atom move = 1 6.55467e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.052 | 4.052 | 4.052 | 0.0 | 83.87 Neigh | 0.30159 | 0.30159 | 0.30159 | 0.0 | 6.24 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 3.04 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.03 Other | | 0.3293 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484174 -379.63131 -379.63131 135.5417 319.96545 -511.93661 598.59627 -379.63131 0 1484200 -379.63248 -379.63248 52.685643 82.916037 49.175326 25.965565 -379.63248 0 1484300 -379.6326 -379.6326 14.710382 18.337959 15.21219 10.580998 -379.6326 0 1484400 -379.6326 -379.6326 -0.043667612 1.2483124 -4.3756027 2.9962874 -379.6326 0 1484500 -379.6326 -379.6326 1.3089706 0.80393591 1.6107854 1.5121906 -379.6326 0 1484600 -379.6326 -379.6326 0.01511408 0.044368296 -0.062978072 0.063952016 -379.6326 0 1484700 -379.6326 -379.6326 0.00018598111 0.00042803849 -0.0004172204 0.00054712523 -379.6326 0 1484800 -379.6326 -379.6326 6.301327e-05 0.0002079297 6.8873374e-05 -8.7763268e-05 -379.6326 0 1484826 -379.6326 -379.6326 1.1891652e-05 1.8303629e-05 1.0601611e-05 6.769715e-06 -379.6326 0 Loop time of 6.27635 on 1 procs for 652 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 = -379.63130552 -379.632604937 -379.632604937 Force two-norm initial, final = 0.768432 4.12043e-08 Force max component initial, final = 0.527843 1.61394e-08 Final line search alpha, max atom move = 1 1.61394e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9299 | 4.9299 | 4.9299 | 0.0 | 78.55 Neigh | 0.6357 | 0.6357 | 0.6357 | 0.0 | 10.13 Comm | 0.17591 | 0.17591 | 0.17591 | 0.0 | 2.80 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.02 Other | | 0.533 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 141 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 : 1484826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484826 -379.53205 -379.53205 228.59396 195.47092 -447.78699 938.09795 -379.53205 0 1484900 -379.53488 -379.53488 -15.660089 -12.758471 -12.634873 -21.586924 -379.53488 0 1485000 -379.53496 -379.53496 7.0365351 10.180474 2.5498866 8.379245 -379.53496 0 1485100 -379.53496 -379.53496 -0.84961155 -0.57841045 -2.6925057 0.72208156 -379.53496 0 1485200 -379.53496 -379.53496 1.0285553 -0.81775042 0.73366373 3.1697527 -379.53496 0 1485300 -379.53496 -379.53496 -0.019539367 -0.020746167 0.044919636 -0.08279157 -379.53496 0 1485356 -379.53496 -379.53496 -0.0060561604 0.00082753571 -0.040435988 0.021439971 -379.53496 0 Loop time of 4.9582 on 1 procs for 530 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 = -379.532048466 -379.534962803 -379.534962803 Force two-norm initial, final = 0.96973 4.17381e-05 Force max component initial, final = 0.8273 3.5674e-05 Final line search alpha, max atom move = 1 3.5674e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1108 | 4.1108 | 4.1108 | 0.0 | 82.91 Neigh | 0.41773 | 0.41773 | 0.41773 | 0.0 | 8.43 Comm | 0.13218 | 0.13218 | 0.13218 | 0.0 | 2.67 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.02 Other | | 0.2961 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 99 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 : 1485356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485356 -379.40039 -379.40039 245.41356 -50.185831 -400.41989 1186.8464 -379.40039 0 1485400 -379.40481 -379.40481 -42.130289 -47.763232 -3.1026887 -75.524946 -379.40481 0 1485500 -379.40507 -379.40507 2.7509781 -0.25079933 3.3084874 5.1952461 -379.40507 0 1485600 -379.40509 -379.40509 0.64000686 -1.1003195 0.76056698 2.2597731 -379.40509 0 1485700 -379.40509 -379.40509 0.035605499 0.0023746482 0.10264641 0.001795441 -379.40509 0 1485750 -379.40509 -379.40509 -0.011324464 -0.042034103 -0.0094762904 0.017537 -379.40509 0 Loop time of 4.07342 on 1 procs for 394 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 = -379.400385566 -379.405092264 -379.405092264 Force two-norm initial, final = 1.1589 4.5567e-05 Force max component initial, final = 1.04685 3.70861e-05 Final line search alpha, max atom move = 1 3.70861e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.746 | 2.746 | 2.746 | 0.0 | 67.41 Neigh | 0.71608 | 0.71608 | 0.71608 | 0.0 | 17.58 Comm | 0.22514 | 0.22514 | 0.22514 | 0.0 | 5.53 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.02 Other | | 0.3852 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 154 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 : 1485750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485750 -379.24438 -379.24438 320.355 -190.23425 -288.32722 1439.6265 -379.24438 0 1485800 -379.25065 -379.25065 82.286441 81.314261 99.204528 66.340532 -379.25065 0 1485900 -379.251 -379.251 51.292072 46.065759 10.418534 97.391925 -379.251 0 1486000 -379.25101 -379.25101 -0.21094365 0.053807135 -0.1562534 -0.53038468 -379.25101 0 1486100 -379.25101 -379.25101 2.7812673 4.6972143 1.768696 1.8778916 -379.25101 0 1486200 -379.25101 -379.25101 -0.1168124 -0.2906529 0.080380412 -0.14016471 -379.25101 0 1486300 -379.25101 -379.25101 -0.003962614 -0.0050917136 -0.0011232009 -0.0056729274 -379.25101 0 1486400 -379.25101 -379.25101 -0.00011184923 -0.00068826857 0.00044582301 -9.3102128e-05 -379.25101 0 1486500 -379.25101 -379.25101 -3.2282761e-07 6.5563039e-06 -5.3462412e-07 -6.9901626e-06 -379.25101 0 1486553 -379.25101 -379.25101 2.4357175e-08 2.4171005e-08 1.0109249e-08 3.8791272e-08 -379.25101 0 Loop time of 7.38475 on 1 procs for 803 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 = -379.244383239 -379.251010471 -379.251010471 Force two-norm initial, final = 1.37068 4.24198e-11 Force max component initial, final = 1.27006 3.42148e-11 Final line search alpha, max atom move = 1 3.42148e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.764 | 5.764 | 5.764 | 0.0 | 78.05 Neigh | 0.5575 | 0.5575 | 0.5575 | 0.0 | 7.55 Comm | 0.3207 | 0.3207 | 0.3207 | 0.0 | 4.34 Output | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.23 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.02 Other | | 0.7242 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 122 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 : 1486553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486553 -379.07517 -379.07517 422.54673 -297.21611 -226.32287 1791.1792 -379.07517 0 1486600 -379.08334 -379.08334 -100.52206 -233.40983 -101.36422 33.207873 -379.08334 0 1486700 -379.08381 -379.08381 -42.368827 -56.848491 -67.709574 -2.5484156 -379.08381 0 1486800 -379.08385 -379.08385 0.045309649 -0.59369825 -0.91296166 1.6425889 -379.08385 0 1486900 -379.08386 -379.08386 1.4341203 1.5134845 1.7098403 1.079036 -379.08386 0 1487000 -379.08386 -379.08386 -0.1916866 -0.296123 -0.22672737 -0.052209441 -379.08386 0 1487100 -379.08386 -379.08386 -0.0037451815 -0.0036626911 -0.0052836516 -0.0022892018 -379.08386 0 1487200 -379.08386 -379.08386 0.00026332745 0.0018091846 -0.00013119879 -0.00088800341 -379.08386 0 1487300 -379.08386 -379.08386 -9.2311853e-07 -6.672108e-07 -2.8794096e-06 7.7726485e-07 -379.08386 0 1487400 -379.08386 -379.08386 -1.1086791e-07 -7.6489803e-08 -1.5593208e-07 -1.0018184e-07 -379.08386 0 1487496 -379.08386 -379.08386 3.8011699e-09 -3.1617629e-10 2.2728606e-09 9.4468252e-09 -379.08386 0 Loop time of 9.8416 on 1 procs for 943 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 = -379.07516818 -379.083860271 -379.083860271 Force two-norm initial, final = 1.67979 9.79405e-12 Force max component initial, final = 1.58062 8.33457e-12 Final line search alpha, max atom move = 1 8.33457e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9156 | 6.9156 | 6.9156 | 0.0 | 70.27 Neigh | 1.5988 | 1.5988 | 1.5988 | 0.0 | 16.25 Comm | 0.44035 | 0.44035 | 0.44035 | 0.0 | 4.47 Output | 0.016618 | 0.016618 | 0.016618 | 0.0 | 0.17 Modify | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.02 Other | | 0.8682 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 381 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487496 -378.90445 -378.90445 479.6207 -320.35459 -152.14085 1911.3575 -378.90445 0 1487500 -378.91007 -378.91007 -344.49379 581.48919 -987.39462 -627.57593 -378.91007 0 1487600 -378.91371 -378.91371 25.187847 21.116819 -6.6196351 61.066358 -378.91371 0 1487700 -378.91381 -378.91381 -5.0369849 -7.6905077 -3.4317305 -3.9887164 -378.91381 0 1487800 -378.91381 -378.91381 -3.2480497 -3.167779 -1.986915 -4.5894552 -378.91381 0 1487900 -378.91382 -378.91382 0.22071239 0.66054235 -0.39324289 0.3948377 -378.91382 0 1488000 -378.91382 -378.91382 -0.0062976945 -0.0077412876 -0.0048745593 -0.0062772365 -378.91382 0 1488100 -378.91382 -378.91382 -1.680412e-05 -1.5915106e-06 -1.4352761e-05 -3.4468089e-05 -378.91382 0 1488200 -378.91382 -378.91382 -7.1053763e-08 -2.5370894e-06 -5.0229862e-06 7.3469143e-06 -378.91382 0 1488300 -378.91382 -378.91382 7.2282878e-09 -1.9628188e-08 4.008082e-08 1.2322316e-09 -378.91382 0 1488400 -378.91382 -378.91382 -1.087703e-08 -1.4237724e-08 -1.0162172e-08 -8.2311944e-09 -378.91382 0 1488500 -378.91382 -378.91382 -6.7446475e-09 -9.9453105e-09 -9.8592706e-09 -4.2936139e-10 -378.91382 0 1488559 -378.91382 -378.91382 2.1443244e-09 -1.0736574e-09 3.1612891e-09 4.3453415e-09 -378.91382 0 Loop time of 9.71082 on 1 procs for 1063 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.904445511 -378.913815162 -378.913815162 Force two-norm initial, final = 1.78215 5.5004e-12 Force max component initial, final = 1.68729 3.83521e-12 Final line search alpha, max atom move = 1 3.83521e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5256 | 7.5256 | 7.5256 | 0.0 | 77.50 Neigh | 0.69026 | 0.69026 | 0.69026 | 0.0 | 7.11 Comm | 0.46731 | 0.46731 | 0.46731 | 0.0 | 4.81 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0022445 | 0.0022445 | 0.0022445 | 0.0 | 0.02 Other | | 1.025 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 154 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 : 1488559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488559 -378.74051 -378.74051 375.69509 -395.8041 -162.41045 1685.2998 -378.74051 0 1488600 -378.74815 -378.74815 -75.494175 -106.13528 -69.622426 -50.724821 -378.74815 0 1488700 -378.74855 -378.74855 -30.56435 -51.2099 -63.909841 23.42669 -378.74855 0 1488800 -378.74857 -378.74857 -2.4623104 -4.3437585 -2.4082979 -0.63487473 -378.74857 0 1488900 -378.74857 -378.74857 0.088611992 -0.26222584 -1.263358 1.7914198 -378.74857 0 1489000 -378.74857 -378.74857 -0.074896436 -0.0088986855 -0.13888685 -0.076903775 -378.74857 0 1489022 -378.74857 -378.74857 -0.0031020745 -0.0072820316 0.0028543102 -0.0048785022 -378.74857 0 Loop time of 4.55163 on 1 procs for 463 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 = -378.740508533 -378.748571243 -378.748571243 Force two-norm initial, final = 1.60335 1.17107e-05 Force max component initial, final = 1.48834 6.43447e-06 Final line search alpha, max atom move = 1 6.43447e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3377 | 3.3377 | 3.3377 | 0.0 | 73.33 Neigh | 0.55539 | 0.55539 | 0.55539 | 0.0 | 12.20 Comm | 0.21833 | 0.21833 | 0.21833 | 0.0 | 4.80 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.02 Other | | 0.439 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 132 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 : 1489022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489022 -378.58654 -378.58654 357.76723 -461.37546 -70.368394 1605.0456 -378.58654 0 1489100 -378.59348 -378.59348 8.8926588 9.7214974 6.5794259 10.377053 -378.59348 0 1489200 -378.59366 -378.59366 -0.59173097 -0.075751412 -1.4600177 -0.23942382 -378.59366 0 1489300 -378.59366 -378.59366 0.13410824 0.21037522 0.23013522 -0.038185708 -378.59366 0 1489400 -378.59366 -378.59366 0.17190174 0.079302396 0.27206342 0.1643394 -378.59366 0 1489500 -378.59366 -378.59366 0.00092925536 0.0019046319 0.00010651073 0.00077662341 -378.59366 0 1489600 -378.59366 -378.59366 0.00015017129 0.00020050125 0.00016183971 8.8172924e-05 -378.59366 0 1489700 -378.59366 -378.59366 4.5354271e-07 4.2179768e-07 5.1667623e-07 4.2215422e-07 -378.59366 0 1489795 -378.59366 -378.59366 4.768268e-08 -7.8457954e-08 1.7508994e-07 4.6416058e-08 -378.59366 0 Loop time of 7.17295 on 1 procs for 773 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 = -378.586539692 -378.593659565 -378.593659565 Force two-norm initial, final = 1.53901 1.78349e-10 Force max component initial, final = 1.41794 1.54718e-10 Final line search alpha, max atom move = 1 1.54718e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7688 | 5.7688 | 5.7688 | 0.0 | 80.42 Neigh | 0.61989 | 0.61989 | 0.61989 | 0.0 | 8.64 Comm | 0.20589 | 0.20589 | 0.20589 | 0.0 | 2.87 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.02 Other | | 0.5764 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 146 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 : 1489795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489795 -378.44863 -378.44863 351.58113 -382.65532 -36.811235 1474.2099 -378.44863 0 1489800 -378.45206 -378.45206 100.87057 -532.11172 -334.04565 1168.7691 -378.45206 0 1489900 -378.45442 -378.45442 -40.296872 -86.980452 -93.865891 59.955725 -378.45442 0 1490000 -378.45454 -378.45454 -11.63425 -15.127781 -14.617751 -5.1572175 -378.45454 0 1490100 -378.45455 -378.45455 -1.4890899 -1.8402149 -3.7020299 1.0749751 -378.45455 0 1490200 -378.45455 -378.45455 -0.0096389157 0.072333087 0.079303358 -0.18055319 -378.45455 0 1490300 -378.45455 -378.45455 -0.053233841 -0.11473693 -0.07341881 0.028454213 -378.45455 0 1490400 -378.45455 -378.45455 0.065339549 0.096495295 -0.011958099 0.11148145 -378.45455 0 1490425 -378.45455 -378.45455 0.015299429 -0.007810155 0.022129507 0.031578934 -378.45455 0 Loop time of 6.27463 on 1 procs for 630 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 = -378.44863062 -378.454551204 -378.454551204 Force two-norm initial, final = 1.40263 3.96745e-05 Force max component initial, final = 1.30279 2.79047e-05 Final line search alpha, max atom move = 1 2.79047e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7683 | 4.7683 | 4.7683 | 0.0 | 75.99 Neigh | 0.81055 | 0.81055 | 0.81055 | 0.0 | 12.92 Comm | 0.19369 | 0.19369 | 0.19369 | 0.0 | 3.09 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.017643 | 0.017643 | 0.017643 | 0.0 | 0.28 Other | | 0.4841 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490425 -378.33198 -378.33198 332.22626 -230.0786 -26.731675 1253.489 -378.33198 0 1490500 -378.3362 -378.3362 -33.205455 -33.735243 -24.94116 -40.939962 -378.3362 0 1490600 -378.3363 -378.3363 4.7061532 6.9445561 6.3880059 0.78589752 -378.3363 0 1490700 -378.33631 -378.33631 1.6824414 2.0612332 1.8621909 1.1239001 -378.33631 0 1490800 -378.33631 -378.33631 0.19407606 -0.99545539 1.3749419 0.20274162 -378.33631 0 1490900 -378.33631 -378.33631 -0.046028646 0.016177356 -0.0001149788 -0.15414831 -378.33631 0 1491000 -378.33631 -378.33631 -0.0059524128 -0.028509098 0.0044889301 0.0061629298 -378.33631 0 1491098 -378.33631 -378.33631 -0.0057182921 0.0027873813 0.0099261784 -0.029868436 -378.33631 0 Loop time of 6.17229 on 1 procs for 673 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 = -378.331980268 -378.336307066 -378.336307066 Force two-norm initial, final = 1.17748 2.83921e-05 Force max component initial, final = 1.10811 2.64034e-05 Final line search alpha, max atom move = 1 2.64034e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0509 | 5.0509 | 5.0509 | 0.0 | 81.83 Neigh | 0.41023 | 0.41023 | 0.41023 | 0.0 | 6.65 Comm | 0.22214 | 0.22214 | 0.22214 | 0.0 | 3.60 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.03 Other | | 0.4872 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 1491098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491098 -378.23697 -378.23697 240.951 -369.48996 23.539374 1068.8036 -378.23697 0 1491100 -378.23725 -378.23725 375.03171 632.62681 431.43565 61.032673 -378.23725 0 1491200 -378.23996 -378.23996 33.230893 39.348241 39.85722 20.487217 -378.23996 0 1491300 -378.24005 -378.24005 0.67874134 -0.92183575 0.058972556 2.8990872 -378.24005 0 1491400 -378.24006 -378.24006 6.670337 8.7750639 0.98418394 10.251763 -378.24006 0 1491500 -378.24008 -378.24008 -2.6028638 6.481622 0.63399067 -14.924204 -378.24008 0 1491600 -378.24008 -378.24008 -0.41467808 -0.10932211 -0.53458075 -0.60013138 -378.24008 0 1491700 -378.24008 -378.24008 -0.16732245 -0.37502497 0.044239974 -0.17118235 -378.24008 0 1491800 -378.24008 -378.24008 -0.025141973 -0.035396528 -0.028446834 -0.011582556 -378.24008 0 1491900 -378.24008 -378.24008 -9.9524205e-05 0.00035295154 -0.0005702372 -8.1286956e-05 -378.24008 0 1492000 -378.24008 -378.24008 -2.9776138e-06 -2.875462e-06 -3.4986678e-06 -2.5587115e-06 -378.24008 0 1492044 -378.24008 -378.24008 -2.0932581e-07 6.315086e-08 -1.3825493e-07 -5.5287337e-07 -378.24008 0 Loop time of 8.85073 on 1 procs for 946 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 = -378.236966375 -378.240077844 -378.240077844 Force two-norm initial, final = 1.03751 5.1609e-10 Force max component initial, final = 0.945139 4.88867e-10 Final line search alpha, max atom move = 1 4.88867e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6527 | 6.6527 | 6.6527 | 0.0 | 75.17 Neigh | 0.80983 | 0.80983 | 0.80983 | 0.0 | 9.15 Comm | 0.38377 | 0.38377 | 0.38377 | 0.0 | 4.34 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.02 Other | | 1.002 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 187 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492044 -378.16532 -378.16532 241.52527 -243.94169 79.238659 889.27883 -378.16532 0 1492100 -378.1672 -378.1672 77.269548 77.907742 96.660643 57.240261 -378.1672 0 1492200 -378.16736 -378.16736 1.2052151 -1.926425 -12.742334 18.284404 -378.16736 0 1492300 -378.16739 -378.16739 8.0674696 11.843269 4.8651285 7.4940118 -378.16739 0 1492400 -378.1674 -378.1674 0.62681387 -1.4551502 -2.8560249 6.1916167 -378.1674 0 1492500 -378.1674 -378.1674 -0.010555792 0.41024193 0.026242252 -0.46815156 -378.1674 0 1492600 -378.1674 -378.1674 -0.24613773 0.32623992 -0.27882963 -0.78582347 -378.1674 0 1492700 -378.1674 -378.1674 -0.065523429 -0.0093447632 -0.15693632 -0.030289201 -378.1674 0 1492800 -378.1674 -378.1674 0.0011686414 0.017788339 -0.014141038 -0.00014137713 -378.1674 0 1492900 -378.1674 -378.1674 2.3353918e-07 -1.8101151e-07 -6.2590185e-07 1.5075309e-06 -378.1674 0 1493000 -378.1674 -378.1674 -4.8253633e-09 -4.765654e-08 6.57201e-08 -3.253965e-08 -378.1674 0 1493081 -378.1674 -378.1674 2.9299255e-09 4.0092742e-09 4.9869441e-09 -2.0644177e-10 -378.1674 0 Loop time of 9.42179 on 1 procs for 1037 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 = -378.165319497 -378.167396642 -378.167396642 Force two-norm initial, final = 0.846252 6.7588e-12 Force max component initial, final = 0.786616 4.41212e-12 Final line search alpha, max atom move = 1 4.41212e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5565 | 7.5565 | 7.5565 | 0.0 | 80.20 Neigh | 0.6207 | 0.6207 | 0.6207 | 0.0 | 6.59 Comm | 0.29846 | 0.29846 | 0.29846 | 0.0 | 3.17 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 0.02 Other | | 0.9434 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 148 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 : 1493081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493081 -378.11834 -378.11834 143.89025 -152.64271 13.278844 571.03461 -378.11834 0 1493100 -378.119 -378.119 -45.043067 56.307074 -51.78129 -139.65498 -378.119 0 1493200 -378.11915 -378.11915 -4.6287709 -1.3190327 1.1882303 -13.75551 -378.11915 0 1493300 -378.11917 -378.11917 0.27210019 -0.78764589 -0.71958059 2.3235271 -378.11917 0 1493400 -378.11917 -378.11917 -0.36102571 0.24653253 -1.1927695 -0.13684014 -378.11917 0 1493500 -378.11917 -378.11917 -0.047083951 -0.02725464 -0.056070458 -0.057926755 -378.11917 0 1493529 -378.11917 -378.11917 0.026541407 0.017239349 0.015074225 0.047310647 -378.11917 0 Loop time of 4.79335 on 1 procs for 448 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 = -378.118336945 -378.119173203 -378.119173203 Force two-norm initial, final = 0.542038 4.67133e-05 Force max component initial, final = 0.505256 4.186e-05 Final line search alpha, max atom move = 1 4.186e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2808 | 3.2808 | 3.2808 | 0.0 | 68.44 Neigh | 0.842 | 0.842 | 0.842 | 0.0 | 17.57 Comm | 0.21789 | 0.21789 | 0.21789 | 0.0 | 4.55 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.02 Other | | 0.4515 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 212 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493529 -378.09507 -378.09507 0.20266777 -98.856976 -18.385097 117.85008 -378.09507 0 1493600 -378.09523 -378.09523 -5.4826995 -2.1087007 1.1125012 -15.451899 -378.09523 0 1493700 -378.09523 -378.09523 1.9669342 1.8555873 1.4040147 2.6412004 -378.09523 0 1493800 -378.09523 -378.09523 -0.4937288 -0.53418677 -0.78609997 -0.16089966 -378.09523 0 1493900 -378.09523 -378.09523 0.0004012097 0.00051334867 0.00035695585 0.00033332458 -378.09523 0 1493965 -378.09523 -378.09523 -5.7697506e-06 -4.39289e-06 -6.0318208e-06 -6.884541e-06 -378.09523 0 Loop time of 3.83107 on 1 procs for 436 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 = -378.095068403 -378.09523413 -378.09523413 Force two-norm initial, final = 0.152253 1.26666e-08 Force max component initial, final = 0.104289 6.09225e-09 Final line search alpha, max atom move = 1 6.09225e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0927 | 3.0927 | 3.0927 | 0.0 | 80.73 Neigh | 0.079479 | 0.079479 | 0.079479 | 0.0 | 2.07 Comm | 0.12441 | 0.12441 | 0.12441 | 0.0 | 3.25 Output | 0.017117 | 0.017117 | 0.017117 | 0.0 | 0.45 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.02 Other | | 0.5164 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493965 -378.09564 -378.09564 -24.294028 6.2845413 -7.1697232 -71.996902 -378.09564 0 1494000 -378.09567 -378.09567 8.4993459 10.528629 9.3996829 5.5697261 -378.09567 0 1494100 -378.09568 -378.09568 0.33664564 -2.575074 2.1514433 1.4335676 -378.09568 0 1494200 -378.09568 -378.09568 0.35033385 0.46349297 0.55800869 0.029499883 -378.09568 0 1494300 -378.09568 -378.09568 0.076684572 0.11957846 0.38260977 -0.27213452 -378.09568 0 1494400 -378.09568 -378.09568 -0.0004571864 -0.000496084 -0.00053565944 -0.00033981575 -378.09568 0 1494500 -378.09568 -378.09568 -3.5493922e-05 -3.5211678e-05 -3.5041804e-05 -3.6228284e-05 -378.09568 0 1494600 -378.09568 -378.09568 2.3678929e-09 4.2665099e-08 1.8820215e-07 -2.2376357e-07 -378.09568 0 1494700 -378.09568 -378.09568 3.2430226e-09 -5.6700331e-10 3.4873638e-09 6.8087073e-09 -378.09568 0 1494716 -378.09568 -378.09568 5.0494958e-09 2.972848e-08 6.1475562e-09 -2.0727548e-08 -378.09568 0 Loop time of 6.44901 on 1 procs for 751 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 = -378.095644505 -378.095682134 -378.095682134 Force two-norm initial, final = 0.0677087 3.30033e-11 Force max component initial, final = 0.0637131 2.63073e-11 Final line search alpha, max atom move = 1 2.63073e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6802 | 5.6802 | 5.6802 | 0.0 | 88.08 Neigh | 0.10032 | 0.10032 | 0.10032 | 0.0 | 1.56 Comm | 0.18957 | 0.18957 | 0.18957 | 0.0 | 2.94 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.03 Other | | 0.4769 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494716 -378.12021 -378.12021 -71.615023 104.40475 5.6844131 -324.93423 -378.12021 0 1494800 -378.12045 -378.12045 5.3384412 4.0101896 4.5457785 7.4593556 -378.12045 0 1494900 -378.12046 -378.12046 2.5810166 10.291544 -0.62899642 -1.9194973 -378.12046 0 1495000 -378.12046 -378.12046 -0.34191223 -0.47574413 -0.32876794 -0.22122463 -378.12046 0 1495100 -378.12046 -378.12046 0.027378942 -0.18051506 0.20674606 0.055905829 -378.12046 0 1495131 -378.12046 -378.12046 0.013039991 0.0012106351 0.081343822 -0.043434485 -378.12046 0 Loop time of 3.72654 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 = -378.120214507 -378.120460235 -378.120460235 Force two-norm initial, final = 0.311877 9.67156e-05 Force max component initial, final = 0.287542 7.19791e-05 Final line search alpha, max atom move = 1 7.19791e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0904 | 3.0904 | 3.0904 | 0.0 | 82.93 Neigh | 0.20202 | 0.20202 | 0.20202 | 0.0 | 5.42 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 2.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.46 Other | | 0.3095 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1495131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495131 -378.16887 -378.16887 -166.11093 125.80293 12.240402 -636.37613 -378.16887 0 1495200 -378.16977 -378.16977 -9.5336015 -10.783189 36.288668 -54.106284 -378.16977 0 1495300 -378.1698 -378.1698 0.36104809 4.2160425 -1.4119752 -1.720923 -378.1698 0 1495400 -378.1698 -378.1698 -0.098659882 0.60098161 0.073915561 -0.97087682 -378.1698 0 1495500 -378.1698 -378.1698 -0.05081289 -0.030293399 -0.04840181 -0.07374346 -378.1698 0 1495600 -378.1698 -378.1698 0.0015002597 0.00046792661 -0.0019267077 0.0059595602 -378.1698 0 1495695 -378.1698 -378.1698 -0.00030519769 -0.00016237189 0.00013598532 -0.00088920649 -378.1698 0 Loop time of 5.09565 on 1 procs for 564 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 = -378.168866343 -378.169798461 -378.169798461 Force two-norm initial, final = 0.591252 8.14523e-07 Force max component initial, final = 0.563104 7.86842e-07 Final line search alpha, max atom move = 1 7.86842e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1955 | 4.1955 | 4.1955 | 0.0 | 82.33 Neigh | 0.34452 | 0.34452 | 0.34452 | 0.0 | 6.76 Comm | 0.2056 | 0.2056 | 0.2056 | 0.0 | 4.03 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.018177 | 0.018177 | 0.018177 | 0.0 | 0.36 Other | | 0.3317 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495695 -378.24197 -378.24197 -189.64151 143.30119 22.277266 -734.50297 -378.24197 0 1495700 -378.24247 -378.24247 961.01199 1350.4011 1024.5875 508.04739 -378.24247 0 1495800 -378.24376 -378.24376 -31.116613 -43.645814 -55.558749 5.8547251 -378.24376 0 1495900 -378.2438 -378.2438 6.7906893 -0.60564978 11.97478 9.0029371 -378.2438 0 1496000 -378.24381 -378.24381 1.5143185 4.3182165 -0.65520295 0.87994193 -378.24381 0 1496100 -378.24381 -378.24381 0.11992626 0.090789431 0.12517228 0.14381706 -378.24381 0 1496200 -378.24381 -378.24381 0.040350279 0.065375703 -0.071825039 0.12750017 -378.24381 0 1496270 -378.24381 -378.24381 0.0068519829 0.010857252 0.022036311 -0.012337614 -378.24381 0 Loop time of 6.26433 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 = -378.241967552 -378.243806271 -378.243806271 Force two-norm initial, final = 0.692333 2.69303e-05 Force max component initial, final = 0.649828 1.9492e-05 Final line search alpha, max atom move = 1 1.9492e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2758 | 4.2758 | 4.2758 | 0.0 | 68.26 Neigh | 1.2716 | 1.2716 | 1.2716 | 0.0 | 20.30 Comm | 0.20242 | 0.20242 | 0.20242 | 0.0 | 3.23 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.02 Other | | 0.5129 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 295 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496270 -378.33955 -378.33955 -189.55474 288.96734 41.587318 -899.21887 -378.33955 0 1496300 -378.34192 -378.34192 -34.027627 -25.583062 24.053423 -100.55324 -378.34192 0 1496400 -378.34232 -378.34232 -16.803607 4.2119923 -10.290094 -44.332718 -378.34232 0 1496500 -378.34237 -378.34237 -2.4211012 -2.8641515 -2.4033437 -1.9958083 -378.34237 0 1496600 -378.34237 -378.34237 -0.44066121 0.80373452 -1.9379679 -0.18775019 -378.34237 0 1496700 -378.34237 -378.34237 1.5217176 1.9896705 1.8413813 0.73410097 -378.34237 0 1496800 -378.34237 -378.34237 0.52740345 0.22178769 1.0936176 0.26680504 -378.34237 0 1496900 -378.34237 -378.34237 0.0012622034 -0.001108246 -0.0023594426 0.0072542987 -378.34237 0 1497000 -378.34237 -378.34237 -0.00010598274 -0.00010440935 -0.00010865029 -0.00010488858 -378.34237 0 1497089 -378.34237 -378.34237 -6.2782731e-08 -9.1241181e-08 -6.7502619e-08 -2.9604393e-08 -378.34237 0 Loop time of 8.16105 on 1 procs for 819 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 = -378.339547873 -378.342368384 -378.342368384 Force two-norm initial, final = 0.874831 1.04129e-10 Force max component initial, final = 0.795372 8.06757e-11 Final line search alpha, max atom move = 1 8.06757e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8517 | 5.8517 | 5.8517 | 0.0 | 71.70 Neigh | 1.2004 | 1.2004 | 1.2004 | 0.0 | 14.71 Comm | 0.29347 | 0.29347 | 0.29347 | 0.0 | 3.60 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 0.02 Other | | 0.8132 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 247 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497089 -378.45995 -378.45995 -256.70694 265.56132 24.812227 -1060.4944 -378.45995 0 1497100 -378.46269 -378.46269 -26.661947 -161.2648 -81.915053 163.19401 -378.46269 0 1497200 -378.46408 -378.46408 7.7511598 -6.9311512 44.784999 -14.600368 -378.46408 0 1497300 -378.46412 -378.46412 5.1077937 12.845381 18.350796 -15.872795 -378.46412 0 1497400 -378.46412 -378.46412 -0.20270925 0.39004724 -0.0086044713 -0.98957053 -378.46412 0 1497500 -378.46412 -378.46412 0.47389432 0.25586544 0.78978592 0.37603162 -378.46412 0 1497600 -378.46412 -378.46412 -0.060049394 0.16548422 -0.073978981 -0.27165342 -378.46412 0 1497700 -378.46412 -378.46412 -0.0019521087 0.097973002 -0.032303761 -0.071525567 -378.46412 0 1497800 -378.46412 -378.46412 0.0083439533 0.0090820324 0.0080895471 0.0078602805 -378.46412 0 1497900 -378.46412 -378.46412 5.3895424e-05 3.4482343e-06 -2.5833191e-05 0.00018407123 -378.46412 0 1498000 -378.46412 -378.46412 2.0008669e-07 -1.9345477e-06 5.3558393e-07 1.9992239e-06 -378.46412 0 1498030 -378.46412 -378.46412 4.0254305e-08 1.8052655e-08 6.1974365e-08 4.0735894e-08 -378.46412 0 Loop time of 8.46763 on 1 procs for 941 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 = -378.459949621 -378.464120601 -378.464120601 Force two-norm initial, final = 1.01663 8.45113e-11 Force max component initial, final = 0.937797 5.47883e-11 Final line search alpha, max atom move = 1 5.47883e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0015 | 7.0015 | 7.0015 | 0.0 | 82.69 Neigh | 0.49886 | 0.49886 | 0.49886 | 0.0 | 5.89 Comm | 0.29264 | 0.29264 | 0.29264 | 0.0 | 3.46 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Modify | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 0.03 Other | | 0.672 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 120 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 : 1498030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498030 -378.60122 -378.60122 -247.32607 359.30942 46.769275 -1148.0569 -378.60122 0 1498100 -378.60619 -378.60619 96.656336 107.04103 132.35188 50.576097 -378.60619 0 1498200 -378.60652 -378.60652 -6.3892409 -8.5458513 -2.0525591 -8.5693122 -378.60652 0 1498300 -378.60652 -378.60652 -3.1704935 -2.6667118 -3.3518856 -3.4928832 -378.60652 0 1498400 -378.60653 -378.60653 -1.6915768 -0.98587644 -3.0781183 -1.0107357 -378.60653 0 1498500 -378.60653 -378.60653 0.027319892 -0.10546336 0.19284316 -0.0054201189 -378.60653 0 1498600 -378.60653 -378.60653 0.052903202 0.090748244 0.040851636 0.027109727 -378.60653 0 1498643 -378.60653 -378.60653 -0.0070136759 -0.01131657 -0.013899015 0.0041745569 -378.60653 0 Loop time of 6.20947 on 1 procs for 613 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 = -378.601222398 -378.60652574 -378.60652574 Force two-norm initial, final = 1.12309 2.10179e-05 Force max component initial, final = 1.01489 1.22837e-05 Final line search alpha, max atom move = 1 1.22837e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4099 | 4.4099 | 4.4099 | 0.0 | 71.02 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 17.08 Comm | 0.21664 | 0.21664 | 0.21664 | 0.0 | 3.49 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.03 Other | | 0.5204 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 211 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498643 -378.75737 -378.75737 -223.78289 457.23435 119.35295 -1247.936 -378.75737 0 1498700 -378.76358 -378.76358 15.961626 37.415108 28.281909 -17.81214 -378.76358 0 1498800 -378.76378 -378.76378 0.36241824 -7.4025835 -1.7837712 10.273609 -378.76378 0 1498900 -378.76379 -378.76379 0.46290911 -0.55587946 3.1207358 -1.176129 -378.76379 0 1499000 -378.76379 -378.76379 0.055674228 0.33661062 -0.31233235 0.14274441 -378.76379 0 1499100 -378.76379 -378.76379 -0.0057562991 -0.0045264271 -0.0082992881 -0.0044431821 -378.76379 0 1499200 -378.76379 -378.76379 -0.0011125596 0.0059070686 -0.0035410483 -0.0057036992 -378.76379 0 1499300 -378.76379 -378.76379 -0.00015704089 8.8424895e-06 8.141198e-05 -0.00056137713 -378.76379 0 1499400 -378.76379 -378.76379 -5.1527331e-07 6.622714e-06 6.7020084e-06 -1.4870542e-05 -378.76379 0 1499427 -378.76379 -378.76379 -6.9853875e-09 -1.0403564e-08 -4.7925029e-09 -5.7600951e-09 -378.76379 0 Loop time of 7.5281 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 = -378.757365089 -378.763789943 -378.763789943 Force two-norm initial, final = 1.24207 1.98462e-11 Force max component initial, final = 1.10283 9.18914e-12 Final line search alpha, max atom move = 1 9.18914e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6365 | 5.6365 | 5.6365 | 0.0 | 74.87 Neigh | 0.93068 | 0.93068 | 0.93068 | 0.0 | 12.36 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 2.95 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.02 Other | | 0.7367 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 202 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499427 -378.92297 -378.92297 -283.51778 436.70999 154.4855 -1441.7488 -378.92297 0 1499500 -378.93005 -378.93005 -1.2358009 58.745417 -74.594348 12.141528 -378.93005 0 1499600 -378.93023 -378.93023 -4.6484879 -6.932359 2.1713291 -9.1844337 -378.93023 0 1499700 -378.93024 -378.93024 0.056651154 -0.60494442 0.034425906 0.74047197 -378.93024 0 1499800 -378.93024 -378.93024 0.046690486 0.11591165 0.045071234 -0.020911426 -378.93024 0 1499900 -378.93024 -378.93024 0.010288681 0.0061103063 0.014672801 0.010082935 -378.93024 0 1500000 -378.93024 -378.93024 6.9090938e-05 3.9325791e-05 3.0456492e-05 0.00013749053 -378.93024 0 1500100 -378.93024 -378.93024 -7.3816847e-08 -3.4824404e-07 -5.1124541e-07 6.3803891e-07 -378.93024 0 1500105 -378.93024 -378.93024 7.912501e-07 8.0440228e-07 9.6545721e-07 6.0389081e-07 -378.93024 0 Loop time of 6.43759 on 1 procs for 678 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 = -378.922971836 -378.930242653 -378.930242653 Force two-norm initial, final = 1.40167 1.24922e-09 Force max component initial, final = 1.27373 8.52719e-10 Final line search alpha, max atom move = 1 8.52719e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9171 | 4.9171 | 4.9171 | 0.0 | 76.38 Neigh | 0.6528 | 0.6528 | 0.6528 | 0.0 | 10.14 Comm | 0.24391 | 0.24391 | 0.24391 | 0.0 | 3.79 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.02 Other | | 0.622 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 1500105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500105 -379.09157 -379.09157 -330.98463 382.83434 138.81878 -1514.607 -379.09157 0 1500200 -379.09912 -379.09912 29.18616 20.920468 75.078411 -8.4403991 -379.09912 0 1500300 -379.0992 -379.0992 2.5349316 0.28098336 9.9286691 -2.6048576 -379.0992 0 1500400 -379.0992 -379.0992 -0.47982937 0.92028156 -2.0076597 -0.35210998 -379.0992 0 1500500 -379.0992 -379.0992 -0.020198667 -0.022419612 -0.0043582122 -0.033818178 -379.0992 0 1500600 -379.0992 -379.0992 -9.792281e-05 0.00045682266 -0.00071223149 -3.8359602e-05 -379.0992 0 1500700 -379.0992 -379.0992 -1.1957384e-05 -1.3422441e-05 -7.2164528e-06 -1.5233259e-05 -379.0992 0 1500800 -379.0992 -379.0992 -1.6097894e-08 6.1764021e-08 -8.0642152e-08 -2.9415549e-08 -379.0992 0 1500818 -379.0992 -379.0992 -3.9024895e-10 -1.274365e-09 2.5534887e-09 -2.4498705e-09 -379.0992 0 Loop time of 6.78119 on 1 procs for 713 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 = -379.091566961 -379.099199089 -379.099199089 Force two-norm initial, final = 1.44906 1.27635e-11 Force max component initial, final = 1.33769 2.70184e-12 Final line search alpha, max atom move = 1 2.70184e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3012 | 5.3012 | 5.3012 | 0.0 | 78.17 Neigh | 0.708 | 0.708 | 0.708 | 0.0 | 10.44 Comm | 0.21364 | 0.21364 | 0.21364 | 0.0 | 3.15 Output | 0.016556 | 0.016556 | 0.016556 | 0.0 | 0.24 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.02 Other | | 0.5403 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 167 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500818 -379.25543 -379.25543 -317.46955 300.71243 191.75795 -1444.879 -379.25543 0 1500900 -379.2624 -379.2624 57.437644 35.673997 16.738395 119.90054 -379.2624 0 1501000 -379.2626 -379.2626 26.678097 6.2905247 6.7492009 66.994564 -379.2626 0 1501100 -379.26263 -379.26263 -0.77249771 -0.89189686 -0.65340254 -0.77219371 -379.26263 0 1501200 -379.26263 -379.26263 -0.11815123 0.68792233 0.12171007 -1.1640861 -379.26263 0 1501300 -379.26263 -379.26263 0.0043486645 0.0018030929 0.019489698 -0.0082467975 -379.26263 0 1501366 -379.26263 -379.26263 0.00056336473 -0.00068202849 8.0341229e-05 0.0022917815 -379.26263 0 Loop time of 6.77928 on 1 procs for 548 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 = -379.255431945 -379.262633032 -379.262633032 Force two-norm initial, final = 1.37687 8.12027e-06 Force max component initial, final = 1.27571 2.02386e-06 Final line search alpha, max atom move = 1 2.02386e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9409 | 3.9409 | 3.9409 | 0.0 | 58.13 Neigh | 2.0678 | 2.0678 | 2.0678 | 0.0 | 30.50 Comm | 0.32509 | 0.32509 | 0.32509 | 0.0 | 4.80 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.02 Other | | 0.4442 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 456 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501366 -379.40559 -379.40559 -289.27039 166.99779 265.94724 -1300.7562 -379.40559 0 1501400 -379.41086 -379.41086 98.286206 29.585065 89.775416 175.49814 -379.41086 0 1501500 -379.4115 -379.4115 16.54984 -16.421817 17.084889 48.986448 -379.4115 0 1501600 -379.41159 -379.41159 2.392203 3.4726029 0.84302339 2.8609826 -379.41159 0 1501700 -379.41159 -379.41159 0.38454693 -0.10908484 -0.32356547 1.5862911 -379.41159 0 1501800 -379.41159 -379.41159 -1.0189958 -1.2011299 -0.58176114 -1.2740962 -379.41159 0 1501900 -379.41159 -379.41159 0.033181177 0.15800704 0.068196354 -0.12665987 -379.41159 0 1502000 -379.41159 -379.41159 0.10509017 0.53545602 0.24804184 -0.46822734 -379.41159 0 1502100 -379.41159 -379.41159 0.44321897 0.75172148 0.23079047 0.34714495 -379.41159 0 1502200 -379.41159 -379.41159 0.0018975619 0.0074202407 0.0077897771 -0.0095173322 -379.41159 0 1502269 -379.41159 -379.41159 -0.00012195402 -0.00050932481 0.00011499882 2.8463938e-05 -379.41159 0 Loop time of 8.47871 on 1 procs for 903 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 = -379.405589814 -379.411588635 -379.411588635 Force two-norm initial, final = 1.2394 5.52867e-07 Force max component initial, final = 1.14811 4.49377e-07 Final line search alpha, max atom move = 1 4.49377e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4987 | 6.4987 | 6.4987 | 0.0 | 76.65 Neigh | 0.8016 | 0.8016 | 0.8016 | 0.0 | 9.45 Comm | 0.33754 | 0.33754 | 0.33754 | 0.0 | 3.98 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.02 Other | | 0.8385 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502269 -379.532 -379.532 -220.30337 39.045824 376.05868 -1076.0146 -379.532 0 1502300 -379.53564 -379.53564 -46.294004 -17.949333 14.139396 -135.07207 -379.53564 0 1502400 -379.53619 -379.53619 0.88148538 40.567074 31.015408 -68.938026 -379.53619 0 1502500 -379.53625 -379.53625 15.908561 20.452876 11.791962 15.480844 -379.53625 0 1502600 -379.53626 -379.53626 0.21462718 -0.069492958 -0.085560695 0.7989352 -379.53626 0 1502700 -379.53626 -379.53626 0.29855818 -0.77436257 0.49584464 1.1741925 -379.53626 0 1502800 -379.53626 -379.53626 0.029954112 0.042165617 -0.022533224 0.070229944 -379.53626 0 1502871 -379.53626 -379.53626 -0.00012462524 -0.0018566053 -0.0004795929 0.0019623225 -379.53626 0 Loop time of 6.10788 on 1 procs for 602 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.532004241 -379.536260572 -379.536260572 Force two-norm initial, final = 1.05479 3.32949e-06 Force max component initial, final = 0.949507 1.73195e-06 Final line search alpha, max atom move = 1 1.73195e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2203 | 4.2203 | 4.2203 | 0.0 | 69.10 Neigh | 0.92086 | 0.92086 | 0.92086 | 0.0 | 15.08 Comm | 0.22737 | 0.22737 | 0.22737 | 0.0 | 3.72 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.02 Other | | 0.7377 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 216 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502871 -379.62672 -379.62672 -91.290834 -105.40897 445.57825 -614.04178 -379.62672 0 1502900 -379.62889 -379.62889 -4.3873134 -16.108494 16.518668 -13.572114 -379.62889 0 1503000 -379.62911 -379.62911 0.16530996 3.8936036 -1.0417926 -2.3558811 -379.62911 0 1503100 -379.62912 -379.62912 -5.9187533 -6.4050864 -6.9637102 -4.3874633 -379.62912 0 1503200 -379.62912 -379.62912 -2.2233734 -1.9171517 -1.6069873 -3.1459811 -379.62912 0 1503300 -379.62912 -379.62912 -0.081635903 -0.026000074 -0.031782978 -0.18712466 -379.62912 0 1503400 -379.62912 -379.62912 -0.084951751 -0.068819612 -0.16037448 -0.025661164 -379.62912 0 1503500 -379.62912 -379.62912 -0.0012668207 -0.0011469668 -0.076782997 0.074129502 -379.62912 0 1503600 -379.62912 -379.62912 7.7894029e-05 0.0026735415 -0.0033674515 0.00092759207 -379.62912 0 1503700 -379.62912 -379.62912 -6.891618e-06 -6.8573588e-06 -6.3724226e-06 -7.4450726e-06 -379.62912 0 1503710 -379.62912 -379.62912 -3.5888236e-08 -6.6046387e-08 2.8648064e-08 -7.0266385e-08 -379.62912 0 Loop time of 7.54043 on 1 procs for 839 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 = -379.626715576 -379.629118056 -379.629118056 Force two-norm initial, final = 0.715355 8.36739e-10 Force max component initial, final = 0.541729 2.22106e-10 Final line search alpha, max atom move = 1 2.22106e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2735 | 6.2735 | 6.2735 | 0.0 | 83.20 Neigh | 0.4358 | 0.4358 | 0.4358 | 0.0 | 5.78 Comm | 0.296 | 0.296 | 0.296 | 0.0 | 3.93 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.02 Other | | 0.5329 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1503710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503710 -379.68575 -379.68575 42.252268 -142.98543 519.67585 -249.93362 -379.68575 0 1503800 -379.68657 -379.68657 -0.76468682 -5.3615637 2.2354558 0.8320474 -379.68657 0 1503900 -379.68659 -379.68659 7.3132316 8.7490794 10.941863 2.2487521 -379.68659 0 1504000 -379.68659 -379.68659 1.0858966 1.7063521 1.0184179 0.53291987 -379.68659 0 1504100 -379.68659 -379.68659 0.26953176 0.1685578 0.19966487 0.44037262 -379.68659 0 1504200 -379.68659 -379.68659 0.041355937 0.048216993 0.08272735 -0.0068765322 -379.68659 0 1504300 -379.68659 -379.68659 0.0023735687 -0.0090605474 0.034548121 -0.018366867 -379.68659 0 1504400 -379.68659 -379.68659 -0.0037846396 0.0014318103 0.0084099347 -0.021195664 -379.68659 0 1504500 -379.68659 -379.68659 -0.0009149945 -0.0012035456 -0.00073872225 -0.00080271564 -379.68659 0 1504600 -379.68659 -379.68659 7.7610621e-08 -1.3440135e-07 -1.5895667e-07 5.2618988e-07 -379.68659 0 1504700 -379.68659 -379.68659 7.893764e-09 6.5470369e-08 -2.2963838e-08 -1.8825239e-08 -379.68659 0 1504749 -379.68659 -379.68659 4.8294198e-08 9.9356878e-08 3.9137122e-08 6.3885928e-09 -379.68659 0 Loop time of 9.08983 on 1 procs for 1039 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 = -379.685748793 -379.68659094 -379.68659094 Force two-norm initial, final = 0.543567 9.5343e-11 Force max component initial, final = 0.458399 8.76529e-11 Final line search alpha, max atom move = 1 8.76529e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7029 | 7.7029 | 7.7029 | 0.0 | 84.74 Neigh | 0.40453 | 0.40453 | 0.40453 | 0.0 | 4.45 Comm | 0.2388 | 0.2388 | 0.2388 | 0.0 | 2.63 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.02 Other | | 0.741 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 1504749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504749 -379.7092 -379.7092 7.462231 -326.67261 490.08492 -141.02562 -379.7092 0 1504800 -379.70943 -379.70943 9.6689368 8.4060348 14.037916 6.5628593 -379.70943 0 1504900 -379.70947 -379.70947 20.548594 9.6821487 23.862792 28.10084 -379.70947 0 1505000 -379.70948 -379.70948 0.32280599 0.17614515 -0.80882958 1.6011024 -379.70948 0 1505100 -379.70948 -379.70948 0.32357881 0.35113262 0.6265796 -0.0069758051 -379.70948 0 1505200 -379.70948 -379.70948 0.093146533 0.22177756 -0.61734569 0.67500774 -379.70948 0 1505300 -379.70948 -379.70948 -0.50962098 -0.66677705 -0.25767294 -0.60441295 -379.70948 0 1505400 -379.70948 -379.70948 0.063257022 0.038466139 0.0012383333 0.15006659 -379.70948 0 1505466 -379.70948 -379.70948 0.017833888 0.031557305 0.035623766 -0.013679406 -379.70948 0 Loop time of 6.84093 on 1 procs for 717 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 = -379.709201489 -379.709481106 -379.709481106 Force two-norm initial, final = 0.537425 6.47092e-05 Force max component initial, final = 0.432309 3.14145e-05 Final line search alpha, max atom move = 1 3.14145e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0596 | 5.0596 | 5.0596 | 0.0 | 73.96 Neigh | 0.82882 | 0.82882 | 0.82882 | 0.0 | 12.12 Comm | 0.29662 | 0.29662 | 0.29662 | 0.0 | 4.34 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.02 Other | | 0.6541 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 166 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 : 1505466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505466 -379.70241 -379.70241 82.125488 -510.94639 499.69857 257.62428 -379.70241 0 1505500 -379.70261 -379.70261 31.36112 34.439269 32.93837 26.705719 -379.70261 0 1505600 -379.70264 -379.70264 6.4622498 -0.073281952 -0.051762738 19.511794 -379.70264 0 1505700 -379.70264 -379.70264 -2.4221416 -3.1213101 -2.8229414 -1.3221733 -379.70264 0 1505800 -379.70264 -379.70264 1.1826976 2.2138615 1.0660798 0.26815146 -379.70264 0 1505900 -379.70264 -379.70264 -0.0037321371 0.12112494 0.15624773 -0.28856908 -379.70264 0 1506000 -379.70264 -379.70264 0.0001307128 8.5029123e-06 0.00021651677 0.00016711871 -379.70264 0 1506100 -379.70264 -379.70264 -1.1493451e-07 1.5430513e-06 -3.4817847e-06 1.5939299e-06 -379.70264 0 1506183 -379.70264 -379.70264 -4.0286588e-09 -2.956155e-10 -8.0844742e-09 -3.7058868e-09 -379.70264 0 Loop time of 6.79626 on 1 procs for 717 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 = -379.702405285 -379.702643151 -379.702643151 Force two-norm initial, final = 0.671044 1.62181e-11 Force max component initial, final = 0.450689 7.12955e-12 Final line search alpha, max atom move = 1 7.12955e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.414 | 5.414 | 5.414 | 0.0 | 79.66 Neigh | 0.69184 | 0.69184 | 0.69184 | 0.0 | 10.18 Comm | 0.16338 | 0.16338 | 0.16338 | 0.0 | 2.40 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.02 Other | | 0.5252 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 162 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506183 -379.67163 -379.67163 4.94456 -623.94624 537.53588 101.24405 -379.67163 0 1506200 -379.67206 -379.67206 -2.8058011 -130.10542 -11.840531 133.52855 -379.67206 0 1506300 -379.67216 -379.67216 -4.5486162 -13.087295 -4.0592778 3.5007245 -379.67216 0 1506400 -379.67217 -379.67217 1.799584 -1.2562738 5.1295981 1.5254278 -379.67217 0 1506500 -379.67217 -379.67217 -0.032278839 0.17512956 1.1360655 -1.4080316 -379.67217 0 1506600 -379.67217 -379.67217 0.040841842 0.14259133 -0.12136945 0.10130364 -379.67217 0 1506700 -379.67217 -379.67217 0.00085433736 0.0008303452 0.00080292266 0.00092974421 -379.67217 0 1506800 -379.67217 -379.67217 -0.00010595066 -2.5302011e-05 -0.00020301385 -8.9536136e-05 -379.67217 0 1506900 -379.67217 -379.67217 -3.5143741e-08 3.2876072e-07 -4.5239635e-07 1.8204413e-08 -379.67217 0 1507000 -379.67217 -379.67217 -8.5415237e-10 1.5087383e-10 1.4138187e-08 -1.6851518e-08 -379.67217 0 1507100 -379.67217 -379.67217 -2.6683727e-08 -6.4446321e-08 -8.70385e-09 -6.9010104e-09 -379.67217 0 1507200 -379.67217 -379.67217 -1.2579529e-08 -2.1844612e-08 -7.6591954e-09 -8.2347784e-09 -379.67217 0 1507201 -379.67217 -379.67217 7.8119177e-09 -7.8900417e-09 1.5030223e-08 1.6295572e-08 -379.67217 0 Loop time of 9.0118 on 1 procs for 1018 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 = -379.671633479 -379.67217158 -379.67217158 Force two-norm initial, final = 0.736663 2.2107e-11 Force max component initial, final = 0.550396 1.4374e-11 Final line search alpha, max atom move = 1 1.4374e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8933 | 6.8933 | 6.8933 | 0.0 | 76.49 Neigh | 0.41017 | 0.41017 | 0.41017 | 0.0 | 4.55 Comm | 0.45179 | 0.45179 | 0.45179 | 0.0 | 5.01 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.01 Modify | 0.0022719 | 0.0022719 | 0.0022719 | 0.0 | 0.03 Other | | 1.254 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 94 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 : 1507201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507201 -379.70991 -379.70991 -66.380929 13.198055 124.04938 -336.39022 -379.70991 0 1507300 -379.71033 -379.71033 7.0664169 14.134165 13.295773 -6.2306868 -379.71033 0 1507400 -379.71034 -379.71034 0.32370079 2.9464949 1.3492849 -3.3246775 -379.71034 0 1507500 -379.71034 -379.71034 0.073461863 -0.10589693 -0.171157 0.49743952 -379.71034 0 1507600 -379.71034 -379.71034 0.0028841284 0.0026167146 0.0013184605 0.0047172102 -379.71034 0 1507700 -379.71034 -379.71034 9.2045354e-08 -3.7647541e-06 5.5945312e-06 -1.553641e-06 -379.71034 0 1507800 -379.71034 -379.71034 4.4006813e-10 -1.3273999e-09 5.4435871e-08 -5.1788267e-08 -379.71034 0 1507858 -379.71034 -379.71034 -3.7611381e-10 -2.7130895e-09 3.6338928e-09 -2.0491447e-09 -379.71034 0 Loop time of 6.25358 on 1 procs for 657 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 = -379.709910759 -379.710342129 -379.710342129 Force two-norm initial, final = 0.332162 8.97034e-12 Force max component initial, final = 0.296754 3.2053e-12 Final line search alpha, max atom move = 1 3.2053e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8654 | 4.8654 | 4.8654 | 0.0 | 77.80 Neigh | 0.60188 | 0.60188 | 0.60188 | 0.0 | 9.62 Comm | 0.31929 | 0.31929 | 0.31929 | 0.0 | 5.11 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.02 Other | | 0.4652 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 146 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 : 1507858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507858 -379.66625 -379.66625 54.875447 -722.7704 511.35363 376.04311 -379.66625 0 1507900 -379.66692 -379.66692 -28.023431 -6.9771988 -63.507215 -13.58588 -379.66692 0 1508000 -379.66696 -379.66696 -0.0094607121 0.35462432 -0.047833509 -0.33517294 -379.66696 0 1508100 -379.66696 -379.66696 -0.69416571 -1.5083438 -0.11326043 -0.46089292 -379.66696 0 1508200 -379.66696 -379.66696 -0.015516042 -0.0027497812 -0.017370119 -0.026428226 -379.66696 0 1508278 -379.66696 -379.66696 -4.8194519e-05 -2.7687884e-05 -0.00038091274 0.00026401707 -379.66696 0 Loop time of 3.83202 on 1 procs for 420 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 = -379.666253891 -379.666960994 -379.666960994 Force two-norm initial, final = 0.856102 4.47789e-07 Force max component initial, final = 0.637575 3.35931e-07 Final line search alpha, max atom move = 1 3.35931e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0983 | 3.0983 | 3.0983 | 0.0 | 80.85 Neigh | 0.22651 | 0.22651 | 0.22651 | 0.0 | 5.91 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 3.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.02 Other | | 0.3617 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 1508278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508278 -379.61317 -379.61317 -45.188561 -750.74897 399.67597 215.50732 -379.61317 0 1508300 -379.6138 -379.6138 -17.487852 -52.98909 -67.727994 68.253528 -379.6138 0 1508400 -379.61384 -379.61384 -0.15577774 1.6861279 1.9540634 -4.1075245 -379.61384 0 1508500 -379.61385 -379.61385 0.8368242 0.39286869 0.81047522 1.3071287 -379.61385 0 1508600 -379.61385 -379.61385 -0.01074869 -0.067672894 -0.21532444 0.25075126 -379.61385 0 1508700 -379.61385 -379.61385 0.0027892689 0.015479209 -0.024623272 0.01751187 -379.61385 0 1508800 -379.61385 -379.61385 -2.4275186e-05 -0.00013474714 0.00015752127 -9.5599694e-05 -379.61385 0 1508900 -379.61385 -379.61385 0.00032918466 0.00019936489 0.00024058028 0.0005476088 -379.61385 0 1509000 -379.61385 -379.61385 1.0439043e-06 5.3644501e-06 -4.4533607e-06 2.2206235e-06 -379.61385 0 1509088 -379.61385 -379.61385 -7.2690303e-10 -5.9166788e-10 5.9200415e-10 -2.1810454e-09 -379.61385 0 Loop time of 7.07297 on 1 procs for 810 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 = -379.613170221 -379.613846079 -379.613846079 Force two-norm initial, final = 0.784483 3.37464e-12 Force max component initial, final = 0.662283 1.9238e-12 Final line search alpha, max atom move = 1 1.9238e-12 Iterations, force evaluations = 810 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1292 | 6.1292 | 6.1292 | 0.0 | 86.66 Neigh | 0.23725 | 0.23725 | 0.23725 | 0.0 | 3.35 Comm | 0.21391 | 0.21391 | 0.21391 | 0.0 | 3.02 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.03 Other | | 0.4904 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1509088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509088 -379.55901 -379.55901 -19.432854 -638.69073 350.97539 229.41677 -379.55901 0 1509100 -379.55961 -379.55961 -11.515663 -5.267029 -22.967374 -6.3125874 -379.55961 0 1509200 -379.55972 -379.55972 -1.7141848 -2.7575846 -0.9458318 -1.4391378 -379.55972 0 1509300 -379.55973 -379.55973 -1.0586283 -0.31326608 -5.5672581 2.7046393 -379.55973 0 1509400 -379.55973 -379.55973 0.56337197 0.49832707 0.40766582 0.78412303 -379.55973 0 1509500 -379.55973 -379.55973 -0.041744985 0.12825095 -0.47021182 0.21672592 -379.55973 0 1509600 -379.55973 -379.55973 0.15649738 -0.077506335 0.24516494 0.30183354 -379.55973 0 1509700 -379.55973 -379.55973 0.0061208677 0.02427445 0.016034629 -0.021946475 -379.55973 0 1509800 -379.55973 -379.55973 -0.00013010508 0.00014559223 -0.00048061204 -5.5295433e-05 -379.55973 0 1509900 -379.55973 -379.55973 1.6073792e-07 6.9156891e-06 -1.7355188e-07 -6.2599234e-06 -379.55973 0 1510000 -379.55973 -379.55973 3.8304965e-09 3.2075067e-09 1.1125581e-09 7.1714247e-09 -379.55973 0 1510023 -379.55973 -379.55973 -1.3363461e-08 -4.8492737e-09 -2.0532774e-08 -1.4708334e-08 -379.55973 0 Loop time of 8.38903 on 1 procs for 935 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 = -379.559008425 -379.559729491 -379.559729491 Force two-norm initial, final = 0.686998 2.32748e-11 Force max component initial, final = 0.563412 1.81091e-11 Final line search alpha, max atom move = 1 1.81091e-11 Iterations, force evaluations = 935 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7401 | 6.7401 | 6.7401 | 0.0 | 80.34 Neigh | 0.40492 | 0.40492 | 0.40492 | 0.0 | 4.83 Comm | 0.38542 | 0.38542 | 0.38542 | 0.0 | 4.59 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Modify | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.03 Other | | 0.8559 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510023 -379.51058 -379.51058 65.594918 -457.10525 277.22825 376.66175 -379.51058 0 1510100 -379.51121 -379.51121 19.664354 26.573429 24.704423 7.7152082 -379.51121 0 1510200 -379.51122 -379.51122 2.3069152 0.80066038 4.9053894 1.214696 -379.51122 0 1510300 -379.51122 -379.51122 0.02088096 0.012636064 -0.074469525 0.12447634 -379.51122 0 1510400 -379.51122 -379.51122 -0.14071891 0.17723211 -0.25665071 -0.34273812 -379.51122 0 1510500 -379.51122 -379.51122 -0.00039876304 -0.0022486045 -0.00053344849 0.0015857638 -379.51122 0 1510587 -379.51122 -379.51122 9.4077506e-05 0.00086593827 -0.00051627188 -6.7433871e-05 -379.51122 0 Loop time of 5.24526 on 1 procs for 564 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 = -379.510578452 -379.511220165 -379.511220165 Force two-norm initial, final = 0.590572 8.96429e-07 Force max component initial, final = 0.403239 7.64101e-07 Final line search alpha, max atom move = 1 7.64101e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3675 | 4.3675 | 4.3675 | 0.0 | 83.26 Neigh | 0.45511 | 0.45511 | 0.45511 | 0.0 | 8.68 Comm | 0.13483 | 0.13483 | 0.13483 | 0.0 | 2.57 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.03 Other | | 0.2863 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510587 -379.47337 -379.47337 21.016344 -314.32801 227.69149 149.68555 -379.47337 0 1510600 -379.47366 -379.47366 -30.084467 -54.892572 -40.639054 5.2782254 -379.47366 0 1510700 -379.4737 -379.4737 0.16151265 3.3576358 2.6777658 -5.5508637 -379.4737 0 1510800 -379.4737 -379.4737 -4.4180572 -6.9211849 -4.7741437 -1.558843 -379.4737 0 1510900 -379.4737 -379.4737 0.67258057 1.317595 1.0346384 -0.33449161 -379.4737 0 1511000 -379.4737 -379.4737 -0.08319041 0.025243819 -0.29136513 0.016550085 -379.4737 0 1511100 -379.4737 -379.4737 -0.021944499 -0.12323856 0.062960308 -0.0055552421 -379.4737 0 1511113 -379.4737 -379.4737 0.017893603 0.05492168 -0.046690296 0.045449426 -379.4737 0 Loop time of 4.61368 on 1 procs for 526 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 = -379.473372111 -379.47370082 -379.47370082 Force two-norm initial, final = 0.379563 9.78049e-05 Force max component initial, final = 0.277301 4.84601e-05 Final line search alpha, max atom move = 1 4.84601e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8269 | 3.8269 | 3.8269 | 0.0 | 82.95 Neigh | 0.15902 | 0.15902 | 0.15902 | 0.0 | 3.45 Comm | 0.11171 | 0.11171 | 0.11171 | 0.0 | 2.42 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.03 Other | | 0.5146 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511113 -379.44973 -379.44973 -3.6979899 -303.18167 142.50874 149.57895 -379.44973 0 1511200 -379.44988 -379.44988 8.3666435 0.65577754 9.9039336 14.540219 -379.44988 0 1511300 -379.44988 -379.44988 -0.48023226 -1.2759473 -1.0982582 0.93350871 -379.44988 0 1511400 -379.44988 -379.44988 -0.81737744 -1.1952512 -1.2953079 0.038426845 -379.44988 0 1511500 -379.44988 -379.44988 -0.50998247 -0.92889912 -0.42767525 -0.17337303 -379.44988 0 1511600 -379.44988 -379.44988 0.042069268 0.017193742 0.013056428 0.095957634 -379.44988 0 1511700 -379.44988 -379.44988 0.33315825 0.25518041 0.50412413 0.24017022 -379.44988 0 1511800 -379.44988 -379.44988 0.067461425 0.075182541 0.14499744 -0.017795701 -379.44988 0 1511900 -379.44988 -379.44988 -1.6611827e-06 0.00023153356 -0.00024948846 1.2971348e-05 -379.44988 0 1512000 -379.44988 -379.44988 -5.4330383e-08 -2.0110613e-07 8.8261434e-08 -5.0146451e-08 -379.44988 0 1512100 -379.44988 -379.44988 2.9900135e-08 7.1920491e-09 4.3136568e-08 3.9371788e-08 -379.44988 0 1512200 -379.44988 -379.44988 2.3852263e-08 1.4758366e-08 4.1888493e-08 1.4909929e-08 -379.44988 0 1512225 -379.44988 -379.44988 -8.8067165e-10 6.3265954e-09 -3.1779576e-09 -5.7906528e-09 -379.44988 0 Loop time of 9.56252 on 1 procs for 1112 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 = -379.449728863 -379.449884366 -379.449884366 Force two-norm initial, final = 0.329405 1.00196e-11 Force max component initial, final = 0.267473 5.58223e-12 Final line search alpha, max atom move = 1 5.58223e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4976 | 8.4976 | 8.4976 | 0.0 | 88.86 Neigh | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.91 Comm | 0.19222 | 0.19222 | 0.19222 | 0.0 | 2.01 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.01 Modify | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 0.03 Other | | 0.6869 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1512225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512225 -379.44271 -379.44271 12.499491 -66.676567 44.909885 59.265155 -379.44271 0 1512300 -379.44273 -379.44273 -0.12113419 2.9649596 -1.3195531 -2.0088091 -379.44273 0 1512400 -379.44273 -379.44273 -1.0142484 -1.3564478 0.33400519 -2.0203025 -379.44273 0 1512500 -379.44274 -379.44274 1.1117574 1.4750957 1.1317747 0.72840161 -379.44274 0 1512600 -379.44274 -379.44274 0.24389321 0.082059824 0.31773085 0.33188895 -379.44274 0 1512700 -379.44274 -379.44274 0.01671876 0.0013258293 0.028840591 0.01998986 -379.44274 0 1512800 -379.44274 -379.44274 1.2365399e-05 2.4151662e-05 -1.4324276e-05 2.7268812e-05 -379.44274 0 1512857 -379.44274 -379.44274 -3.8141917e-05 -1.7548915e-05 -6.7323349e-05 -2.9553488e-05 -379.44274 0 Loop time of 5.47117 on 1 procs for 632 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 = -379.442711861 -379.442735207 -379.442735207 Force two-norm initial, final = 0.0913131 6.75545e-08 Force max component initial, final = 0.0588235 5.93934e-08 Final line search alpha, max atom move = 1 5.93934e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5452 | 4.5452 | 4.5452 | 0.0 | 83.08 Neigh | 0.081064 | 0.081064 | 0.081064 | 0.0 | 1.48 Comm | 0.18229 | 0.18229 | 0.18229 | 0.0 | 3.33 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.03 Other | | 0.6609 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 1512857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512857 -379.453 -379.453 -67.690765 -0.32131742 -53.121615 -149.62936 -379.453 0 1512900 -379.45305 -379.45305 -2.6671895 -14.517387 -11.742579 18.258398 -379.45305 0 1513000 -379.45305 -379.45305 2.0527534 1.2660524 2.6585064 2.2337013 -379.45305 0 1513100 -379.45305 -379.45305 -0.0074578451 0.0025748152 -0.044391209 0.019442859 -379.45305 0 1513135 -379.45305 -379.45305 -0.0026314066 0.00098838388 -0.0056857828 -0.0031968208 -379.45305 0 Loop time of 2.50212 on 1 procs for 278 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 = -379.453000776 -379.453050897 -379.453050897 Force two-norm initial, final = 0.14319 1.2555e-05 Force max component initial, final = 0.132007 5.01594e-06 Final line search alpha, max atom move = 1 5.01594e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.975 | 1.975 | 1.975 | 0.0 | 78.93 Neigh | 0.14057 | 0.14057 | 0.14057 | 0.0 | 5.62 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 4.58 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.03 Other | | 0.2713 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513135 -379.47882 -379.47882 -47.899787 238.71669 -149.4851 -232.93095 -379.47882 0 1513200 -379.47901 -379.47901 -6.4065321 -5.8924103 1.2944053 -14.621591 -379.47901 0 1513300 -379.47901 -379.47901 0.31021931 0.53680042 -0.21998564 0.61384316 -379.47901 0 1513400 -379.47901 -379.47901 0.066263702 0.13407958 -0.064623679 0.12933521 -379.47901 0 1513500 -379.47901 -379.47901 0.016474972 0.029069238 0.013529874 0.0068258038 -379.47901 0 1513600 -379.47901 -379.47901 2.9735969e-05 5.1775562e-05 2.7012315e-06 3.4731114e-05 -379.47901 0 1513700 -379.47901 -379.47901 1.142597e-07 3.697541e-08 9.0335154e-08 2.1546852e-07 -379.47901 0 1513770 -379.47901 -379.47901 -3.5679958e-09 -1.9776474e-09 -1.0755523e-08 2.0291828e-09 -379.47901 0 Loop time of 5.648 on 1 procs for 635 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.47881673 -379.479013653 -379.479013653 Force two-norm initial, final = 0.32917 2.22971e-11 Force max component initial, final = 0.210592 9.48863e-12 Final line search alpha, max atom move = 1 9.48863e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7006 | 4.7006 | 4.7006 | 0.0 | 83.23 Neigh | 0.18331 | 0.18331 | 0.18331 | 0.0 | 3.25 Comm | 0.28991 | 0.28991 | 0.28991 | 0.0 | 5.13 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.40 Other | | 0.4516 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1513770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513770 -379.51796 -379.51796 -94.883536 316.50697 -242.37516 -358.78242 -379.51796 0 1513800 -379.51837 -379.51837 57.514257 140.49268 -38.224041 70.27413 -379.51837 0 1513900 -379.51843 -379.51843 -4.4247411 -5.9623722 -7.5310173 0.21916626 -379.51843 0 1514000 -379.51843 -379.51843 0.10832054 -0.16476758 0.96668933 -0.47696012 -379.51843 0 1514100 -379.51843 -379.51843 -0.0033696096 -0.12313796 0.12070588 -0.0076767505 -379.51843 0 1514200 -379.51843 -379.51843 0.0073384745 0.0044828419 0.0077948822 0.0097376995 -379.51843 0 1514300 -379.51843 -379.51843 -8.3231683e-06 -1.4081189e-05 -2.4476174e-06 -8.4406982e-06 -379.51843 0 1514400 -379.51843 -379.51843 -1.4800284e-08 -2.8772719e-09 -2.8192557e-08 -1.3331022e-08 -379.51843 0 1514413 -379.51843 -379.51843 -7.7058715e-09 9.0638514e-10 -1.5939779e-08 -8.0842203e-09 -379.51843 0 Loop time of 5.78007 on 1 procs for 643 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 = -379.517958865 -379.518432236 -379.518432236 Force two-norm initial, final = 0.484347 1.63761e-11 Force max component initial, final = 0.3165 1.40617e-11 Final line search alpha, max atom move = 1 1.40617e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7961 | 4.7961 | 4.7961 | 0.0 | 82.98 Neigh | 0.29699 | 0.29699 | 0.29699 | 0.0 | 5.14 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 2.66 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.03 Other | | 0.5316 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 1514413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514413 -379.5678 -379.5678 -113.94853 432.92444 -329.76724 -445.00279 -379.5678 0 1514500 -379.56855 -379.56855 4.317754 4.5136515 6.342045 2.0975656 -379.56855 0 1514600 -379.56856 -379.56856 0.64023573 -0.11415324 0.99677385 1.0380866 -379.56856 0 1514700 -379.56856 -379.56856 0.4266736 0.68958018 0.30741141 0.28302922 -379.56856 0 1514800 -379.56856 -379.56856 -0.2381711 0.10230601 -0.68235425 -0.13446505 -379.56856 0 1514900 -379.56856 -379.56856 -0.066454519 -0.12567088 0.024082514 -0.097775188 -379.56856 0 1514969 -379.56856 -379.56856 -0.0019777694 -0.0089873224 0.0071230092 -0.0040689951 -379.56856 0 Loop time of 5.02168 on 1 procs for 556 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567803646 -379.568556922 -379.568556922 Force two-norm initial, final = 0.633503 1.10897e-05 Force max component initial, final = 0.392529 7.92508e-06 Final line search alpha, max atom move = 1 7.92508e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1473 | 4.1473 | 4.1473 | 0.0 | 82.59 Neigh | 0.24938 | 0.24938 | 0.24938 | 0.0 | 4.97 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 3.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.017548 | 0.017548 | 0.017548 | 0.0 | 0.35 Other | | 0.4275 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1514969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514969 -379.62221 -379.62221 -96.556351 595.64666 -408.92823 -476.38748 -379.62221 0 1515000 -379.62305 -379.62305 -10.907989 -7.7319376 9.3483969 -34.340425 -379.62305 0 1515100 -379.62313 -379.62313 1.8351315 8.4326127 10.373984 -13.301202 -379.62313 0 1515200 -379.62314 -379.62314 -0.15323937 0.014336091 -0.090906014 -0.38314818 -379.62314 0 1515300 -379.62314 -379.62314 0.21614609 0.49926288 0.29239956 -0.14322418 -379.62314 0 1515400 -379.62314 -379.62314 0.0027374348 0.0075838639 0.0092113736 -0.008582933 -379.62314 0 1515500 -379.62314 -379.62314 1.3171843e-06 2.1297485e-06 1.2523268e-06 5.6947761e-07 -379.62314 0 1515600 -379.62314 -379.62314 1.2645146e-08 2.1724884e-08 -7.984077e-09 2.4194631e-08 -379.62314 0 1515679 -379.62314 -379.62314 -6.0672831e-09 -8.3356247e-09 -9.8869748e-09 2.0750377e-11 -379.62314 0 Loop time of 6.47469 on 1 procs for 710 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 = -379.622209433 -379.623137263 -379.623137263 Force two-norm initial, final = 0.776098 1.1661e-11 Force max component initial, final = 0.525362 8.7215e-12 Final line search alpha, max atom move = 1 8.7215e-12 Iterations, force evaluations = 710 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4564 | 5.4564 | 5.4564 | 0.0 | 84.27 Neigh | 0.31815 | 0.31815 | 0.31815 | 0.0 | 4.91 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 2.19 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.28 Other | | 0.5402 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1515679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515679 -379.67515 -379.67515 -116.77137 630.80085 -472.34613 -508.76884 -379.67515 0 1515700 -379.67602 -379.67602 38.44628 67.662484 -29.765766 77.442121 -379.67602 0 1515800 -379.67615 -379.67615 0.89325063 6.7576736 -7.4367046 3.3587829 -379.67615 0 1515900 -379.67615 -379.67615 -1.3949067 -1.7146743 -1.2461349 -1.2239111 -379.67615 0 1516000 -379.67615 -379.67615 0.050092955 -0.16182364 0.56851206 -0.25640956 -379.67615 0 1516100 -379.67615 -379.67615 -0.1269444 -0.044357712 0.069630683 -0.40610618 -379.67615 0 1516200 -379.67615 -379.67615 0.00012958386 0.00019673684 -8.609286e-05 0.0002781076 -379.67615 0 1516300 -379.67615 -379.67615 -6.1093339e-05 -1.3079011e-05 -0.00012275477 -4.7446237e-05 -379.67615 0 1516400 -379.67615 -379.67615 3.0070535e-08 6.6243645e-08 -1.0469547e-07 1.2866343e-07 -379.67615 0 1516500 -379.67615 -379.67615 8.8118972e-09 -3.3234663e-08 3.2973359e-08 2.6696996e-08 -379.67615 0 1516565 -379.67615 -379.67615 -2.8212258e-10 7.3844198e-10 -1.4608636e-09 -1.2394609e-10 -379.67615 0 Loop time of 8.02032 on 1 procs for 886 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.675154643 -379.676151627 -379.676151627 Force two-norm initial, final = 0.838751 2.59446e-12 Force max component initial, final = 0.556325 1.28859e-12 Final line search alpha, max atom move = 1 1.28859e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6525 | 6.6525 | 6.6525 | 0.0 | 82.95 Neigh | 0.37862 | 0.37862 | 0.37862 | 0.0 | 4.72 Comm | 0.34021 | 0.34021 | 0.34021 | 0.0 | 4.24 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.034748 | 0.034748 | 0.034748 | 0.0 | 0.43 Other | | 0.6139 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 1516565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516565 -379.71894 -379.71894 -147.50017 590.90308 -553.75964 -479.64394 -379.71894 0 1516600 -379.71971 -379.71971 32.833887 -2.7217466 -3.0458974 104.26931 -379.71971 0 1516700 -379.71978 -379.71978 -12.497251 -20.003439 -19.056295 1.5679826 -379.71978 0 1516800 -379.71979 -379.71979 -2.1689616 -0.86096292 -3.571574 -2.0743478 -379.71979 0 1516900 -379.71979 -379.71979 -0.029004589 0.074335445 -0.062117737 -0.099231473 -379.71979 0 1517000 -379.71979 -379.71979 0.014975808 0.0058794062 0.024705429 0.01434259 -379.71979 0 1517100 -379.71979 -379.71979 0.00035571059 0.00043905622 0.00020018335 0.00042789221 -379.71979 0 1517200 -379.71979 -379.71979 3.5785407e-06 8.669146e-06 1.8394783e-06 2.269977e-07 -379.71979 0 1517300 -379.71979 -379.71979 -4.4183985e-08 -5.5403254e-08 -3.7727679e-08 -3.9421022e-08 -379.71979 0 1517352 -379.71979 -379.71979 1.9431513e-09 9.2776644e-10 7.7126506e-09 -2.8109633e-09 -379.71979 0 Loop time of 1.42384 on 1 procs for 787 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 = -379.71894374 -379.719788084 -379.719788084 Force two-norm initial, final = 0.838415 1.18048e-11 Force max component initial, final = 0.52109 6.80262e-12 Final line search alpha, max atom move = 1 6.80262e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 77.85 Neigh | 0.14514 | 0.14514 | 0.14514 | 0.0 | 10.19 Comm | 0.05155 | 0.05155 | 0.05155 | 0.0 | 3.62 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.11 Other | | 0.1168 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517352 -379.74382 -379.74382 -65.279599 611.05371 -583.61715 -223.27535 -379.74382 0 1517400 -379.74418 -379.74418 -41.646081 -36.993483 -53.600536 -34.344225 -379.74418 0 1517500 -379.74419 -379.74419 0.65635342 0.29645035 -0.83914863 2.5117585 -379.74419 0 1517600 -379.7442 -379.7442 0.057675573 0.21965521 -0.0022169638 -0.044411526 -379.7442 0 1517700 -379.7442 -379.7442 -0.031761148 -0.2022725 0.1080388 -0.0010497465 -379.7442 0 1517800 -379.7442 -379.7442 -1.8049821e-05 -1.316151e-06 -7.1013073e-05 1.8179762e-05 -379.7442 0 1517900 -379.7442 -379.7442 2.0577408e-08 3.6378131e-08 3.7778708e-09 2.1576221e-08 -379.7442 0 1518000 -379.7442 -379.7442 1.0586583e-08 8.2329558e-09 -5.7245292e-09 2.9251321e-08 -379.7442 0 1518025 -379.7442 -379.7442 -1.7882187e-08 -2.1088548e-08 -1.8847715e-08 -1.3710296e-08 -379.7442 0 Loop time of 1.13618 on 1 procs for 673 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 = -379.74382205 -379.744195188 -379.744195188 Force two-norm initial, final = 0.773649 3.2323e-11 Force max component initial, final = 0.5388 1.85874e-11 Final line search alpha, max atom move = 1 1.85874e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95642 | 0.95642 | 0.95642 | 0.0 | 84.18 Neigh | 0.040195 | 0.040195 | 0.040195 | 0.0 | 3.54 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 3.30 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.03 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.11 Other | | 0.1005 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 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 : 1518025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518025 -379.74292 -379.74292 25.503773 615.40764 -558.66496 19.768642 -379.74292 0 1518100 -379.74317 -379.74317 2.56333 2.4775447 2.3469533 2.8654918 -379.74317 0 1518200 -379.74318 -379.74318 0.25379309 0.4876404 0.028628196 0.24511069 -379.74318 0 1518300 -379.74318 -379.74318 0.64719575 0.39399762 0.24796132 1.2996283 -379.74318 0 1518400 -379.74318 -379.74318 -0.0074177479 -0.064410874 0.048901618 -0.0067439878 -379.74318 0 1518458 -379.74318 -379.74318 0.058401788 0.058099534 0.045296991 0.071808839 -379.74318 0 Loop time of 0.760839 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742924591 -379.74317815 -379.74317815 Force two-norm initial, final = 0.733852 9.10751e-05 Force max component initial, final = 0.542612 6.33157e-05 Final line search alpha, max atom move = 1 6.33157e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60821 | 0.60821 | 0.60821 | 0.0 | 79.94 Neigh | 0.060455 | 0.060455 | 0.060455 | 0.0 | 7.95 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 3.55 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.11 Other | | 0.06418 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25259 ave 25259 max 25259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25259 Ave neighs/atom = 217.75 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 : 1518458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518458 -379.70808 -379.70808 85.963486 473.21357 -570.81963 355.49652 -379.70808 0 1518500 -379.70854 -379.70854 23.917192 40.264886 45.718735 -14.232044 -379.70854 0 1518600 -379.70863 -379.70863 3.5064097 2.0184483 2.7462023 5.7545786 -379.70863 0 1518700 -379.70863 -379.70863 0.10600397 0.023241752 -0.14621655 0.44098672 -379.70863 0 1518800 -379.70863 -379.70863 0.08998228 -0.10381358 -0.14497843 0.51873885 -379.70863 0 1518900 -379.70863 -379.70863 0.028362787 0.0017101775 0.088915217 -0.0055370331 -379.70863 0 1518904 -379.70863 -379.70863 -0.040305262 -0.053063597 0.016255724 -0.084107913 -379.70863 0 Loop time of 0.840224 on 1 procs for 446 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 = -379.708076443 -379.708633483 -379.708633483 Force two-norm initial, final = 0.731362 9.7255e-05 Force max component initial, final = 0.503307 7.41568e-05 Final line search alpha, max atom move = 1 7.41568e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63146 | 0.63146 | 0.63146 | 0.0 | 75.15 Neigh | 0.11003 | 0.11003 | 0.11003 | 0.0 | 13.09 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 3.74 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.06626 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 131 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 : 1518904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518904 -379.63648 -379.63648 104.34269 245.54023 -558.87917 626.36702 -379.63648 0 1519000 -379.63796 -379.63796 -3.7107623 -2.2153262 -13.281555 4.3645946 -379.63796 0 1519100 -379.63798 -379.63798 -2.2833009 -4.4704436 -2.0921977 -0.28726138 -379.63798 0 1519200 -379.63798 -379.63798 -0.0468428 0.22450462 0.19620677 -0.56123978 -379.63798 0 1519300 -379.63798 -379.63798 0.61621483 1.3328813 0.15726212 0.35850109 -379.63798 0 1519400 -379.63798 -379.63798 0.02016972 0.018970795 0.024719525 0.016818838 -379.63798 0 1519500 -379.63798 -379.63798 5.227284e-06 1.2690392e-05 8.1752724e-06 -5.1838123e-06 -379.63798 0 1519600 -379.63798 -379.63798 1.3445571e-07 2.3143226e-06 -1.2469717e-06 -6.6398382e-07 -379.63798 0 1519700 -379.63798 -379.63798 2.3124011e-09 -1.2369377e-07 -2.0017896e-08 1.5064887e-07 -379.63798 0 1519791 -379.63798 -379.63798 -7.3807971e-09 -1.0919248e-08 -2.0229162e-09 -9.2002272e-09 -379.63798 0 Loop time of 1.76636 on 1 procs for 887 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 = -379.636476431 -379.63797747 -379.63797747 Force two-norm initial, final = 0.793966 1.33107e-11 Force max component initial, final = 0.55234 9.62836e-12 Final line search alpha, max atom move = 1 9.62836e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 83.34 Neigh | 0.07536 | 0.07536 | 0.07536 | 0.0 | 4.27 Comm | 0.059816 | 0.059816 | 0.059816 | 0.0 | 3.39 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.02 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.10 Other | | 0.1569 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1519791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519791 -379.52798 -379.52798 245.33754 190.15838 -474.52195 1020.3762 -379.52798 0 1519800 -379.53055 -379.53055 514.13076 775.33255 226.48901 540.57073 -379.53055 0 1519900 -379.53139 -379.53139 4.8765784 5.4021743 -29.261803 38.489364 -379.53139 0 1520000 -379.53143 -379.53143 0.24361401 0.26878692 0.2071569 0.25489821 -379.53143 0 1520100 -379.53144 -379.53144 0.068110446 -0.13069797 0.44624301 -0.1112137 -379.53144 0 1520200 -379.53144 -379.53144 -0.0040915513 0.028237493 0.11121611 -0.15172826 -379.53144 0 1520300 -379.53144 -379.53144 8.164504e-05 0.00010338212 9.0772968e-05 5.0780029e-05 -379.53144 0 1520400 -379.53144 -379.53144 2.3228373e-06 -5.997784e-06 -4.8576002e-06 1.7823896e-05 -379.53144 0 1520500 -379.53144 -379.53144 -1.7029909e-08 -2.7937091e-08 -2.6538005e-08 3.38537e-09 -379.53144 0 1520564 -379.53144 -379.53144 -1.5543086e-09 -1.9794501e-09 -2.5321266e-09 -1.5134892e-10 -379.53144 0 Loop time of 1.83007 on 1 procs for 773 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 = -379.527982429 -379.531435241 -379.531435241 Force two-norm initial, final = 1.04732 4.48018e-12 Force max component initial, final = 0.899854 2.23396e-12 Final line search alpha, max atom move = 1 2.23396e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 81.85 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 6.92 Comm | 0.064505 | 0.064505 | 0.064505 | 0.0 | 3.52 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.08 Other | | 0.1392 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 112 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 : 1520564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520564 -379.38812 -379.38812 261.5848 -54.133 -424.50457 1263.392 -379.38812 0 1520600 -379.39308 -379.39308 -19.811625 18.361918 -168.72368 90.926888 -379.39308 0 1520700 -379.39339 -379.39339 -9.8187451 -6.9498776 -9.8991731 -12.607184 -379.39339 0 1520800 -379.39343 -379.39343 4.7452066 10.679524 -4.9574015 8.5134977 -379.39343 0 1520900 -379.39344 -379.39344 1.5905562 1.5561896 2.1839978 1.0314813 -379.39344 0 1521000 -379.39344 -379.39344 -0.093786924 -0.01877169 -0.16145234 -0.10113675 -379.39344 0 1521100 -379.39344 -379.39344 0.0034402122 0.091330026 -0.0033322621 -0.077677128 -379.39344 0 1521200 -379.39344 -379.39344 0.035203725 0.087162414 0.075086927 -0.056638165 -379.39344 0 1521300 -379.39344 -379.39344 -0.060694679 0.0012737619 -0.063675794 -0.11968201 -379.39344 0 1521340 -379.39344 -379.39344 -0.00011155956 -0.0009647241 -0.00049197472 0.0011220201 -379.39344 0 Loop time of 1.87338 on 1 procs for 776 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 = -379.388116815 -379.3934391 -379.3934391 Force two-norm initial, final = 1.23313 4.01913e-06 Force max component initial, final = 1.11438 9.89466e-07 Final line search alpha, max atom move = 1 9.89466e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 78.54 Neigh | 0.17824 | 0.17824 | 0.17824 | 0.0 | 9.51 Comm | 0.065609 | 0.065609 | 0.065609 | 0.0 | 3.50 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.08 Other | | 0.1563 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 144 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 : 1521340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521340 -379.22554 -379.22554 333.97162 -209.50849 -293.39804 1504.8214 -379.22554 0 1521400 -379.23239 -379.23239 62.130244 75.680354 -8.0894015 118.79978 -379.23239 0 1521500 -379.23272 -379.23272 -43.531896 -69.472422 -49.839066 -11.2842 -379.23272 0 1521600 -379.23274 -379.23274 -1.0225037 4.2350873 -8.8074113 1.5048127 -379.23274 0 1521700 -379.23274 -379.23274 -0.041384417 -0.065005436 -0.13711266 0.07796485 -379.23274 0 1521800 -379.23274 -379.23274 -0.0025858797 -0.0059095847 -0.00049788258 -0.0013501719 -379.23274 0 1521900 -379.23274 -379.23274 -0.00057285229 -0.00073167662 -0.00045136557 -0.00053551467 -379.23274 0 1521933 -379.23274 -379.23274 6.3631424e-05 9.3730101e-05 4.4055109e-05 5.3109061e-05 -379.23274 0 Loop time of 2.16612 on 1 procs for 593 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.225536831 -379.232739908 -379.232739908 Force two-norm initial, final = 1.43253 1.03314e-07 Force max component initial, final = 1.32763 8.273e-08 Final line search alpha, max atom move = 1 8.273e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 80.56 Neigh | 0.19183 | 0.19183 | 0.19183 | 0.0 | 8.86 Comm | 0.061746 | 0.061746 | 0.061746 | 0.0 | 2.85 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.06 Other | | 0.1661 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 150 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 : 1521933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521933 -379.05129 -379.05129 457.2495 -277.07037 -202.38305 1851.2019 -379.05129 0 1522000 -379.06008 -379.06008 7.4361344 38.413939 -3.998146 -12.10739 -379.06008 0 1522100 -379.06052 -379.06052 -7.216073 -6.5629832 -7.1152881 -7.9699476 -379.06052 0 1522200 -379.06054 -379.06054 -0.96854437 -1.4534702 -1.0575508 -0.39461213 -379.06054 0 1522300 -379.06054 -379.06054 -0.073139741 -0.17001937 0.082384189 -0.13178404 -379.06054 0 1522400 -379.06054 -379.06054 -0.0057133387 0.022601349 -0.014859457 -0.024881908 -379.06054 0 1522500 -379.06054 -379.06054 -0.0027901762 -0.0035931582 -0.012453455 0.0076760849 -379.06054 0 1522563 -379.06054 -379.06054 0.0023399706 0.003129211 0.0014133078 0.0024773929 -379.06054 0 Loop time of 2.52139 on 1 procs for 630 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 = -379.051293784 -379.060541594 -379.060541594 Force two-norm initial, final = 1.72945 5.70232e-06 Force max component initial, final = 1.63367 2.76312e-06 Final line search alpha, max atom move = 1 2.76312e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9379 | 1.9379 | 1.9379 | 0.0 | 76.86 Neigh | 0.27247 | 0.27247 | 0.27247 | 0.0 | 10.81 Comm | 0.084803 | 0.084803 | 0.084803 | 0.0 | 3.36 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.05 Other | | 0.2247 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 164 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 : 1522563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522563 -378.87739 -378.87739 463.1562 -323.0911 -230.88699 1943.4467 -378.87739 0 1522600 -378.88644 -378.88644 0.68310508 41.429316 -25.623004 -13.756997 -378.88644 0 1522700 -378.88697 -378.88697 -1.8317359 34.98615 -21.930271 -18.551087 -378.88697 0 1522800 -378.88704 -378.88704 2.2544453 4.9520103 2.2735445 -0.46221911 -378.88704 0 1522900 -378.88705 -378.88705 -0.5522811 -0.043680789 -1.3734504 -0.23971208 -378.88705 0 1523000 -378.88705 -378.88705 -0.015200041 -0.059035993 0.037569378 -0.024133507 -378.88705 0 1523100 -378.88705 -378.88705 -7.4137806e-05 -7.3764892e-05 -0.00012344623 -2.5202293e-05 -378.88705 0 1523200 -378.88705 -378.88705 -1.1720749e-06 1.5303637e-07 -5.0671949e-07 -3.1625416e-06 -378.88705 0 1523235 -378.88705 -378.88705 1.0874493e-07 -1.1925466e-06 1.1732939e-06 3.4548749e-07 -378.88705 0 Loop time of 5.49075 on 1 procs for 672 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 = -378.877387355 -378.887048042 -378.887048042 Force two-norm initial, final = 1.81822 1.55038e-09 Force max component initial, final = 1.71572 1.05344e-09 Final line search alpha, max atom move = 1 1.05344e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1301 | 4.1301 | 4.1301 | 0.0 | 75.22 Neigh | 0.38282 | 0.38282 | 0.38282 | 0.0 | 6.97 Comm | 0.33969 | 0.33969 | 0.33969 | 0.0 | 6.19 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.32 Other | | 0.6201 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 145 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 : 1523235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523235 -378.71103 -378.71103 381.36152 -393.99029 -177.19641 1715.2713 -378.71103 0 1523300 -378.71915 -378.71915 45.61547 8.9738671 6.8572201 121.01532 -378.71915 0 1523400 -378.71933 -378.71933 9.8036885 11.899155 11.367267 6.144644 -378.71933 0 1523500 -378.71934 -378.71934 0.59869507 5.0493521 6.0869767 -9.3402436 -378.71934 0 1523600 -378.71934 -378.71934 0.0011246957 0.057379419 0.041411693 -0.095417024 -378.71934 0 1523700 -378.71934 -378.71934 -7.2467587e-06 1.0018948e-05 -3.107913e-05 -6.8009331e-07 -378.71934 0 1523800 -378.71934 -378.71934 -2.6039254e-06 -3.5121886e-06 -1.9013357e-06 -2.3982519e-06 -378.71934 0 1523900 -378.71934 -378.71934 -2.2062429e-08 -1.5491684e-08 -4.2448659e-08 -8.2469457e-09 -378.71934 0 1523908 -378.71934 -378.71934 6.9728781e-09 9.8135009e-09 1.3421854e-10 1.0970915e-08 -378.71934 0 Loop time of 6.34929 on 1 procs for 673 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 = -378.711029194 -378.719337667 -378.719337667 Force two-norm initial, final = 1.63106 1.54464e-11 Force max component initial, final = 1.51488 9.68752e-12 Final line search alpha, max atom move = 1 9.68752e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9797 | 4.9797 | 4.9797 | 0.0 | 78.43 Neigh | 0.54585 | 0.54585 | 0.54585 | 0.0 | 8.60 Comm | 0.22777 | 0.22777 | 0.22777 | 0.0 | 3.59 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.02 Other | | 0.5942 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 134 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 : 1523908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523908 -378.55525 -378.55525 315.22756 -488.59772 -133.45764 1567.738 -378.55525 0 1524000 -378.56213 -378.56213 36.421273 -28.826427 41.071548 97.018698 -378.56213 0 1524100 -378.56233 -378.56233 -22.812008 -59.802913 -23.881964 15.248853 -378.56233 0 1524200 -378.56235 -378.56235 -0.52327298 5.1328869 -1.0743527 -5.6283532 -378.56235 0 1524300 -378.56235 -378.56235 0.071750813 0.25121476 0.051389401 -0.087351721 -378.56235 0 1524400 -378.56235 -378.56235 -0.069761919 0.079062253 -0.11537865 -0.17296936 -378.56235 0 1524500 -378.56235 -378.56235 -0.0075560516 -0.012805383 0.011114186 -0.020976957 -378.56235 0 1524600 -378.56235 -378.56235 -5.7479108e-05 0.00017246017 -0.00010419539 -0.0002407021 -378.56235 0 1524700 -378.56235 -378.56235 1.5210425e-09 1.3337679e-08 8.054965e-10 -9.5800483e-09 -378.56235 0 1524719 -378.56235 -378.56235 2.1655609e-09 1.7795001e-08 4.7155644e-09 -1.6013883e-08 -378.56235 0 Loop time of 7.71077 on 1 procs for 811 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 = -378.555249334 -378.562347288 -378.562347288 Force two-norm initial, final = 1.51902 3.50707e-11 Force max component initial, final = 1.38506 1.57301e-11 Final line search alpha, max atom move = 1 1.57301e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7661 | 5.7661 | 5.7661 | 0.0 | 74.78 Neigh | 0.82239 | 0.82239 | 0.82239 | 0.0 | 10.67 Comm | 0.36837 | 0.36837 | 0.36837 | 0.0 | 4.78 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.02 Other | | 0.7518 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 170 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 : 1524719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524719 -378.41641 -378.41641 353.85482 -360.41262 -22.788113 1444.7652 -378.41641 0 1524800 -378.4222 -378.4222 -30.860544 -7.9501399 -25.083374 -59.548117 -378.4222 0 1524900 -378.42239 -378.42239 -1.8853381 -2.4498145 -1.5023009 -1.703899 -378.42239 0 1525000 -378.42241 -378.42241 0.86551096 1.3255545 1.3084012 -0.037422788 -378.42241 0 1525100 -378.42241 -378.42241 0.043069552 0.17068545 -0.018875419 -0.022601376 -378.42241 0 1525200 -378.42241 -378.42241 0.10696343 0.15609785 0.046466715 0.11832572 -378.42241 0 1525300 -378.42241 -378.42241 0.0071462176 0.0327977 0.031236897 -0.042595945 -378.42241 0 1525353 -378.42241 -378.42241 -0.0010590191 -0.0046644581 -0.0059702009 0.0074576018 -378.42241 0 Loop time of 6.25712 on 1 procs for 634 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 = -378.416408225 -378.422411784 -378.422411784 Force two-norm initial, final = 1.37448 9.673e-06 Force max component initial, final = 1.27684 6.59059e-06 Final line search alpha, max atom move = 1 6.59059e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3133 | 4.3133 | 4.3133 | 0.0 | 68.93 Neigh | 0.83596 | 0.83596 | 0.83596 | 0.0 | 13.36 Comm | 0.24209 | 0.24209 | 0.24209 | 0.0 | 3.87 Output | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.26 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.28 Other | | 0.8316 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525353 -378.3005 -378.3005 306.94524 -250.38338 -76.746498 1247.9656 -378.3005 0 1525400 -378.30468 -378.30468 10.064951 2.3614816 -27.119111 54.952484 -378.30468 0 1525500 -378.30489 -378.30489 -2.9840322 -2.5961094 -3.7761436 -2.5798436 -378.30489 0 1525600 -378.30491 -378.30491 -2.7542658 -0.52196605 -5.3827736 -2.3580576 -378.30491 0 1525700 -378.30491 -378.30491 0.063962334 -0.38362576 0.35545355 0.2200592 -378.30491 0 1525800 -378.30491 -378.30491 0.10367906 -0.00018673522 0.26626249 0.044961412 -378.30491 0 1525900 -378.30491 -378.30491 0.053984075 -0.19788471 0.36624369 -0.0064067537 -378.30491 0 1526000 -378.30491 -378.30491 0.082706005 0.051032369 0.12710113 0.069984517 -378.30491 0 1526100 -378.30491 -378.30491 0.0001358113 -2.5963536e-05 0.00045810148 -2.4704044e-05 -378.30491 0 1526200 -378.30491 -378.30491 4.5163885e-06 2.822289e-05 -6.747087e-06 -7.9266377e-06 -378.30491 0 1526222 -378.30491 -378.30491 2.9922772e-06 4.3958646e-06 4.934241e-06 -3.5327402e-07 -378.30491 0 Loop time of 7.91113 on 1 procs for 869 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 = -378.300496034 -378.304914046 -378.304914046 Force two-norm initial, final = 1.17741 5.88421e-09 Force max component initial, final = 1.10336 4.36364e-09 Final line search alpha, max atom move = 1 4.36364e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4813 | 6.4813 | 6.4813 | 0.0 | 81.93 Neigh | 0.55225 | 0.55225 | 0.55225 | 0.0 | 6.98 Comm | 0.29981 | 0.29981 | 0.29981 | 0.0 | 3.79 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.02 Other | | 0.5756 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526222 -378.20648 -378.20648 191.70835 -366.60777 -62.416711 1004.1495 -378.20648 0 1526300 -378.20916 -378.20916 54.457826 69.256678 46.02263 48.09417 -378.20916 0 1526400 -378.20932 -378.20932 -3.4249569 -16.403367 0.65014472 5.4783519 -378.20932 0 1526500 -378.20933 -378.20933 -0.55837544 -1.957592 -0.43218365 0.71464929 -378.20933 0 1526600 -378.20933 -378.20933 0.049705892 -0.13295104 0.31458322 -0.032514506 -378.20933 0 1526700 -378.20933 -378.20933 0.0044347138 0.015800141 -0.0098230766 0.0073270774 -378.20933 0 1526800 -378.20933 -378.20933 -0.034302482 -0.10339999 0.0087996874 -0.0083071391 -378.20933 0 1526900 -378.20933 -378.20933 -0.015246321 0.061448225 -0.0081906016 -0.098996588 -378.20933 0 1526902 -378.20933 -378.20933 0.013339213 0.045815035 -0.027830496 0.022033101 -378.20933 0 Loop time of 6.23227 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 = -378.206478696 -378.209329087 -378.209329087 Force two-norm initial, final = 0.984919 5.79919e-05 Force max component initial, final = 0.888089 4.05352e-05 Final line search alpha, max atom move = 1 4.05352e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9064 | 4.9064 | 4.9064 | 0.0 | 78.73 Neigh | 0.4688 | 0.4688 | 0.4688 | 0.0 | 7.52 Comm | 0.22311 | 0.22311 | 0.22311 | 0.0 | 3.58 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.02 Other | | 0.6321 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 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 : 1526902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526902 -378.13557 -378.13557 191.78671 -280.8564 -39.968182 896.18471 -378.13557 0 1527000 -378.13739 -378.13739 9.3179068 11.714199 9.405443 6.8340782 -378.13739 0 1527100 -378.13744 -378.13744 1.8116935 1.8534138 2.4655204 1.1161462 -378.13744 0 1527200 -378.13744 -378.13744 0.077578144 -0.011774585 0.21182914 0.032679872 -378.13744 0 1527300 -378.13744 -378.13744 0.0020533322 -0.0084581258 0.0019891548 0.012628968 -378.13744 0 1527314 -378.13744 -378.13744 -0.0065244702 -0.0075173536 -0.00688328 -0.0051727771 -378.13744 0 Loop time of 3.91457 on 1 procs for 412 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 = -378.135569443 -378.137443979 -378.137443979 Force two-norm initial, final = 0.857812 2.2484e-05 Force max component initial, final = 0.792805 6.65229e-06 Final line search alpha, max atom move = 1 6.65229e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8858 | 2.8858 | 2.8858 | 0.0 | 73.72 Neigh | 0.32174 | 0.32174 | 0.32174 | 0.0 | 8.22 Comm | 0.1962 | 0.1962 | 0.1962 | 0.0 | 5.01 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.02 Other | | 0.5098 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 1527314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527314 -378.0891 -378.0891 189.47835 -150.09167 15.945909 702.58083 -378.0891 0 1527400 -378.0901 -378.0901 28.822829 36.764224 35.807784 13.896479 -378.0901 0 1527500 -378.09014 -378.09014 1.2755485 1.3235633 -0.47810104 2.9811831 -378.09014 0 1527600 -378.09014 -378.09014 -3.607852 -3.3225935 -1.3054407 -6.1955219 -378.09014 0 1527700 -378.09014 -378.09014 -1.7578834 -2.6052137 -2.2811075 -0.38732898 -378.09014 0 1527800 -378.09014 -378.09014 -0.077611125 -0.1945091 -0.10250418 0.064179905 -378.09014 0 1527900 -378.09014 -378.09014 -0.11676149 0.0037765084 0.22622458 -0.58028557 -378.09014 0 1528000 -378.09014 -378.09014 0.090470705 0.11635498 0.032085414 0.12297173 -378.09014 0 1528100 -378.09014 -378.09014 -0.006371696 -0.0080187572 -0.004326255 -0.0067700758 -378.09014 0 1528200 -378.09014 -378.09014 -0.00029418817 -0.00042208418 -0.00057654348 0.00011606314 -378.09014 0 1528300 -378.09014 -378.09014 -7.5662038e-05 -7.7457803e-05 -8.6474231e-05 -6.305408e-05 -378.09014 0 1528400 -378.09014 -378.09014 7.1044962e-09 7.3679437e-09 -1.7468765e-09 1.5692421e-08 -378.09014 0 1528437 -378.09014 -378.09014 8.8960195e-09 8.5250008e-08 -3.4701263e-08 -2.3860687e-08 -378.09014 0 Loop time of 9.80052 on 1 procs for 1123 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 = -378.089099714 -378.090143346 -378.090143346 Force two-norm initial, final = 0.653071 9.70842e-11 Force max component initial, final = 0.621664 7.54496e-11 Final line search alpha, max atom move = 1 7.54496e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4443 | 8.4443 | 8.4443 | 0.0 | 86.16 Neigh | 0.39922 | 0.39922 | 0.39922 | 0.0 | 4.07 Comm | 0.3101 | 0.3101 | 0.3101 | 0.0 | 3.16 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0025086 | 0.0025086 | 0.0025086 | 0.0 | 0.03 Other | | 0.644 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 1528437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528437 -378.06652 -378.06652 -0.61748148 -95.310337 -19.614428 113.07232 -378.06652 0 1528500 -378.0667 -378.0667 -12.716246 -35.57742 -25.429219 22.857901 -378.0667 0 1528600 -378.06671 -378.06671 -0.47023048 -0.31102532 -0.65643201 -0.4432341 -378.06671 0 1528700 -378.06671 -378.06671 -0.65556837 -0.74989505 -1.0539099 -0.16290019 -378.06671 0 1528800 -378.06671 -378.06671 0.055427936 -0.10884082 -0.10229085 0.37741547 -378.06671 0 1528900 -378.06671 -378.06671 0.07614399 0.12575386 0.10891117 -0.0062330607 -378.06671 0 1529000 -378.06671 -378.06671 0.024000008 0.006157308 0.038531934 0.027310782 -378.06671 0 1529089 -378.06671 -378.06671 0.0029871225 0.01527706 -0.010647039 0.0043313473 -378.06671 0 Loop time of 5.71524 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 = -378.066522463 -378.066714257 -378.066714257 Force two-norm initial, final = 0.147123 2.03998e-05 Force max component initial, final = 0.100067 1.35213e-05 Final line search alpha, max atom move = 1 1.35213e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7954 | 4.7954 | 4.7954 | 0.0 | 83.91 Neigh | 0.25911 | 0.25911 | 0.25911 | 0.0 | 4.53 Comm | 0.18492 | 0.18492 | 0.18492 | 0.0 | 3.24 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.02 Other | | 0.4741 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 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 : 1529089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529089 -378.06771 -378.06771 -49.091861 5.4428768 -6.7951122 -145.92335 -378.06771 0 1529100 -378.06773 -378.06773 16.965822 11.88854 3.0688022 35.940124 -378.06773 0 1529200 -378.0678 -378.0678 -2.9603217 0.9020027 2.1861446 -11.969112 -378.0678 0 1529300 -378.06781 -378.06781 -0.034455472 0.68357101 0.58703411 -1.3739715 -378.06781 0 1529400 -378.06781 -378.06781 -0.79627713 -1.2552393 -0.96475572 -0.16883633 -378.06781 0 1529500 -378.06781 -378.06781 0.16216779 0.25290622 0.23386938 -0.00027223022 -378.06781 0 1529600 -378.06781 -378.06781 0.14177967 0.14702713 0.22394536 0.054366516 -378.06781 0 1529700 -378.06781 -378.06781 0.093877682 0.047993957 0.13101266 0.10262643 -378.06781 0 1529800 -378.06781 -378.06781 0.092023449 0.092978968 0.093807753 0.089283627 -378.06781 0 1529900 -378.06781 -378.06781 -0.0020182933 -0.0022185816 -0.0022363383 -0.0015999601 -378.06781 0 1530000 -378.06781 -378.06781 -1.9769285e-06 -2.0829865e-06 -1.8232491e-06 -2.0245498e-06 -378.06781 0 1530021 -378.06781 -378.06781 6.0864929e-07 1.4147657e-05 -1.3692664e-05 1.3709544e-06 -378.06781 0 Loop time of 8.1635 on 1 procs for 932 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 = -378.067706887 -378.067813363 -378.067813363 Force two-norm initial, final = 0.132571 1.7529e-08 Force max component initial, final = 0.129149 1.25205e-08 Final line search alpha, max atom move = 1 1.25205e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6682 | 6.6682 | 6.6682 | 0.0 | 81.68 Neigh | 0.3977 | 0.3977 | 0.3977 | 0.0 | 4.87 Comm | 0.32842 | 0.32842 | 0.32842 | 0.0 | 4.02 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.018261 | 0.018261 | 0.018261 | 0.0 | 0.22 Other | | 0.7505 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 1530021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530021 -378.09319 -378.09319 -26.185791 108.70316 11.975603 -199.23614 -378.09319 0 1530100 -378.09337 -378.09337 -2.7656784 -5.4823062 -2.6987572 -0.11597186 -378.09337 0 1530200 -378.09337 -378.09337 0.80099426 1.0685889 0.17999116 1.1544028 -378.09337 0 1530300 -378.09337 -378.09337 -0.48766901 -0.92641049 -0.33631624 -0.2002803 -378.09337 0 1530349 -378.09337 -378.09337 0.13353181 0.1651871 0.17501442 0.060393921 -378.09337 0 Loop time of 3.13344 on 1 procs for 328 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 = -378.093189448 -378.093371941 -378.093371941 Force two-norm initial, final = 0.214015 0.000222272 Force max component initial, final = 0.176323 0.000154884 Final line search alpha, max atom move = 1 0.000154884 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4841 | 2.4841 | 2.4841 | 0.0 | 79.28 Neigh | 0.32117 | 0.32117 | 0.32117 | 0.0 | 10.25 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 4.36 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.1907 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1530349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530349 -378.14251 -378.14251 -167.77452 128.05332 15.720785 -647.09765 -378.14251 0 1530400 -378.1434 -378.1434 38.744789 7.7971651 9.13849 99.298711 -378.1434 0 1530500 -378.14346 -378.14346 -1.1891598 7.2962756 -3.138124 -7.7256309 -378.14346 0 1530600 -378.14347 -378.14347 0.76781013 0.91011458 1.7505926 -0.35727676 -378.14347 0 1530700 -378.14347 -378.14347 0.018328703 0.029976568 0.005541164 0.019468377 -378.14347 0 1530800 -378.14347 -378.14347 0.0017411993 0.0025792462 0.0022708278 0.00037352387 -378.14347 0 1530900 -378.14347 -378.14347 3.7692393e-07 2.038373e-07 3.7790542e-07 5.4902906e-07 -378.14347 0 1531000 -378.14347 -378.14347 -7.5018293e-09 -2.3416856e-09 3.0001083e-09 -2.3163911e-08 -378.14347 0 1531023 -378.14347 -378.14347 -4.2095558e-09 -1.0155498e-08 -1.0141415e-09 -1.4590278e-09 -378.14347 0 Loop time of 6.18775 on 1 procs for 674 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.142506383 -378.143466737 -378.143466737 Force two-norm initial, final = 0.601257 9.37089e-12 Force max component initial, final = 0.572658 8.98536e-12 Final line search alpha, max atom move = 1 8.98536e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0507 | 5.0507 | 5.0507 | 0.0 | 81.62 Neigh | 0.44039 | 0.44039 | 0.44039 | 0.0 | 7.12 Comm | 0.21135 | 0.21135 | 0.21135 | 0.0 | 3.42 Output | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.02 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.03 Other | | 0.4824 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1531023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531023 -378.21664 -378.21664 -192.36167 214.66789 28.064376 -819.81726 -378.21664 0 1531100 -378.21844 -378.21844 28.894241 21.483598 39.42255 25.776575 -378.21844 0 1531200 -378.21852 -378.21852 7.8409958 7.9009578 11.3893 4.2327293 -378.21852 0 1531300 -378.21852 -378.21852 0.31761769 0.59505969 -0.096101303 0.45389469 -378.21852 0 1531400 -378.21852 -378.21852 0.39580173 0.064960452 -1.072449 2.1948937 -378.21852 0 1531500 -378.21852 -378.21852 0.020251436 0.028830362 0.026877911 0.0050460355 -378.21852 0 1531600 -378.21852 -378.21852 -0.019581054 -0.039016564 -0.0061139766 -0.013612622 -378.21852 0 1531700 -378.21852 -378.21852 0.0001685107 0.00013599219 0.00012251947 0.00024702045 -378.21852 0 1531800 -378.21852 -378.21852 -8.1540044e-09 -3.4419658e-07 -2.2087789e-07 5.4061246e-07 -378.21852 0 1531828 -378.21852 -378.21852 -9.499441e-08 -5.0835192e-07 -1.9643598e-07 4.1980467e-07 -378.21852 0 Loop time of 7.60568 on 1 procs for 805 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 = -378.216644187 -378.218524387 -378.218524387 Force two-norm initial, final = 0.778088 6.1604e-10 Force max component initial, final = 0.725389 4.49673e-10 Final line search alpha, max atom move = 1 4.49673e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0391 | 6.0391 | 6.0391 | 0.0 | 79.40 Neigh | 0.86411 | 0.86411 | 0.86411 | 0.0 | 11.36 Comm | 0.22669 | 0.22669 | 0.22669 | 0.0 | 2.98 Output | 0.016915 | 0.016915 | 0.016915 | 0.0 | 0.22 Modify | 0.018056 | 0.018056 | 0.018056 | 0.0 | 0.24 Other | | 0.4408 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 166 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531828 -378.31552 -378.31552 -193.04614 285.30635 49.428083 -913.87284 -378.31552 0 1531900 -378.31836 -378.31836 -33.664926 -61.663365 -14.030963 -25.300451 -378.31836 0 1532000 -378.31851 -378.31851 9.7227506 11.409598 6.6665346 11.09212 -378.31851 0 1532100 -378.31852 -378.31852 -0.025556658 -0.10821814 0.0056016826 0.025946487 -378.31852 0 1532200 -378.31852 -378.31852 1.3626227 0.95486632 0.5950453 2.5379566 -378.31852 0 1532300 -378.31852 -378.31852 -0.0077270559 0.12766482 -0.010962104 -0.13988388 -378.31852 0 1532400 -378.31852 -378.31852 -0.004115148 -0.0035734311 -0.0065792266 -0.0021927862 -378.31852 0 1532500 -378.31852 -378.31852 -0.00025091287 -0.00045610989 0.00033349894 -0.00063012765 -378.31852 0 1532600 -378.31852 -378.31852 2.5569509e-09 2.0300781e-07 2.0183016e-07 -3.9716712e-07 -378.31852 0 1532673 -378.31852 -378.31852 -2.8047779e-09 -3.1448485e-09 -6.2090277e-10 -4.6485824e-09 -378.31852 0 Loop time of 7.70689 on 1 procs for 845 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 = -378.315522318 -378.318520248 -378.318520248 Force two-norm initial, final = 0.886994 1.31781e-11 Force max component initial, final = 0.808423 4.11247e-12 Final line search alpha, max atom move = 1 4.11247e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2196 | 6.2196 | 6.2196 | 0.0 | 80.70 Neigh | 0.56933 | 0.56933 | 0.56933 | 0.0 | 7.39 Comm | 0.24975 | 0.24975 | 0.24975 | 0.0 | 3.24 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.02 Other | | 0.6661 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 124 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 : 1532673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532673 -378.43721 -378.43721 -283.08861 226.2026 68.129798 -1143.5982 -378.43721 0 1532700 -378.44084 -378.44084 166.90648 151.50924 162.71257 186.49762 -378.44084 0 1532800 -378.44132 -378.44132 -18.003491 -4.4819941 -4.1133523 -45.415127 -378.44132 0 1532900 -378.44138 -378.44138 -0.29661764 -1.5539948 13.430309 -12.766167 -378.44138 0 1533000 -378.44138 -378.44138 -0.98856376 -1.0312629 -1.1144438 -0.81998462 -378.44138 0 1533100 -378.44138 -378.44138 -0.034272383 -0.075754747 -0.09243564 0.06537324 -378.44138 0 1533200 -378.44138 -378.44138 -0.023665149 -0.00015271574 -0.0056352089 -0.065207522 -378.44138 0 1533300 -378.44138 -378.44138 -5.2105188e-07 -0.00020071404 0.00018408747 1.5063419e-05 -378.44138 0 1533400 -378.44138 -378.44138 6.4418127e-07 3.8742974e-07 8.1561924e-07 7.2949484e-07 -378.44138 0 1533498 -378.44138 -378.44138 2.7300729e-08 1.9170655e-08 1.0817032e-08 5.1914501e-08 -378.44138 0 Loop time of 8.50846 on 1 procs for 825 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 = -378.437208974 -378.441384688 -378.441384688 Force two-norm initial, final = 1.08222 5.02334e-11 Force max component initial, final = 1.01137 4.59146e-11 Final line search alpha, max atom move = 1 4.59146e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2842 | 6.2842 | 6.2842 | 0.0 | 73.86 Neigh | 1.1989 | 1.1989 | 1.1989 | 0.0 | 14.09 Comm | 0.27892 | 0.27892 | 0.27892 | 0.0 | 3.28 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.03442 | 0.03442 | 0.03442 | 0.0 | 0.40 Other | | 0.7117 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 322 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533498 -378.57964 -378.57964 -321.40046 325.3134 17.358281 -1306.8731 -378.57964 0 1533500 -378.58006 -378.58006 -13.960223 -357.41459 -230.27068 545.80461 -378.58006 0 1533600 -378.58508 -378.58508 -15.5561 -61.326613 -45.906628 60.56494 -378.58508 0 1533700 -378.58528 -378.58528 -19.457708 -30.442239 -30.410528 2.4796425 -378.58528 0 1533800 -378.58531 -378.58531 1.6776888 1.0137996 2.4638946 1.5553722 -378.58531 0 1533900 -378.58531 -378.58531 -0.017933254 -0.12239841 -0.078681417 0.14728006 -378.58531 0 1534000 -378.58531 -378.58531 -0.2587464 -0.4052288 -0.17599502 -0.1950154 -378.58531 0 1534100 -378.58531 -378.58531 0.0007247326 -0.00026697898 -0.0020832218 0.0045243986 -378.58531 0 1534200 -378.58531 -378.58531 -7.0554376e-06 -1.0732161e-05 -5.2710517e-06 -5.1631e-06 -378.58531 0 1534226 -378.58531 -378.58531 -5.7319461e-06 -3.6709232e-06 -8.0991442e-06 -5.4257707e-06 -378.58531 0 Loop time of 7.85252 on 1 procs for 728 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 = -378.579644697 -378.585308286 -378.585308286 Force two-norm initial, final = 1.24712 9.44971e-09 Force max component initial, final = 1.15542 7.15839e-09 Final line search alpha, max atom move = 1 7.15839e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8304 | 5.8304 | 5.8304 | 0.0 | 74.25 Neigh | 1.4771 | 1.4771 | 1.4771 | 0.0 | 18.81 Comm | 0.19702 | 0.19702 | 0.19702 | 0.0 | 2.51 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.02 Other | | 0.3458 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 351 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534226 -378.73846 -378.73846 -229.17989 452.8426 133.2167 -1273.599 -378.73846 0 1534300 -378.74456 -378.74456 67.452334 72.831336 104.215 25.310661 -378.74456 0 1534400 -378.74487 -378.74487 17.368669 13.580787 1.8551 36.67012 -378.74487 0 1534500 -378.74491 -378.74491 2.7629603 6.9662537 2.1827546 -0.86012738 -378.74491 0 1534600 -378.74491 -378.74491 -0.31807747 -0.58171203 0.079416645 -0.45193703 -378.74491 0 1534700 -378.74491 -378.74491 -0.15593631 0.024426793 -0.26864271 -0.22359301 -378.74491 0 1534800 -378.74491 -378.74491 0.025131724 -0.028769892 0.064413823 0.039751242 -378.74491 0 1534900 -378.74491 -378.74491 0.061250435 0.10687805 0.10194577 -0.025072511 -378.74491 0 1535000 -378.74491 -378.74491 0.0077672651 0.0047490821 0.0057285946 0.012824119 -378.74491 0 1535100 -378.74491 -378.74491 1.2105829e-05 2.973113e-05 1.7991308e-05 -1.140495e-05 -378.74491 0 1535144 -378.74491 -378.74491 1.2972606e-06 1.0335203e-06 1.0218397e-06 1.8364218e-06 -378.74491 0 Loop time of 8.85665 on 1 procs for 918 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 = -378.738460066 -378.744907878 -378.744907878 Force two-norm initial, final = 1.2639 3.4442e-09 Force max component initial, final = 1.12558 1.62327e-09 Final line search alpha, max atom move = 1 1.62327e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8622 | 6.8622 | 6.8622 | 0.0 | 77.48 Neigh | 1.0855 | 1.0855 | 1.0855 | 0.0 | 12.26 Comm | 0.30987 | 0.30987 | 0.30987 | 0.0 | 3.50 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.02 Other | | 0.5966 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 232 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535144 -378.9071 -378.9071 -242.6185 440.73489 174.29561 -1342.886 -378.9071 0 1535200 -378.91411 -378.91411 -28.729432 11.564246 -44.760579 -52.991965 -378.91411 0 1535300 -378.91434 -378.91434 -3.695052 -4.8244556 -5.2265416 -1.0341587 -378.91434 0 1535400 -378.91436 -378.91436 -0.87274285 -0.98035553 -0.47673775 -1.1611353 -378.91436 0 1535500 -378.91436 -378.91436 -0.015219785 -0.32204054 0.33374982 -0.057368637 -378.91436 0 1535559 -378.91436 -378.91436 -0.013489647 -0.022412449 -0.009786167 -0.0082703259 -378.91436 0 Loop time of 4.14193 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 = -378.907104621 -378.91436016 -378.91436016 Force two-norm initial, final = 1.32623 2.48286e-05 Force max component initial, final = 1.18643 1.97906e-05 Final line search alpha, max atom move = 1 1.97906e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9802 | 2.9802 | 2.9802 | 0.0 | 71.95 Neigh | 0.68241 | 0.68241 | 0.68241 | 0.0 | 16.48 Comm | 0.080105 | 0.080105 | 0.080105 | 0.0 | 1.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.02 Other | | 0.3982 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 135 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 : 1535559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535559 -379.0793 -379.0793 -243.5704 394.80843 223.60585 -1349.1255 -379.0793 0 1535600 -379.08638 -379.08638 52.4213 115.12863 -69.952264 112.08753 -379.08638 0 1535700 -379.08697 -379.08697 -4.4359964 -20.113728 -2.843422 9.6491612 -379.08697 0 1535800 -379.08699 -379.08699 0.55994739 0.40690539 0.37063746 0.90229931 -379.08699 0 1535900 -379.08699 -379.08699 0.8165369 1.4126628 0.5156344 0.5213135 -379.08699 0 1536000 -379.08699 -379.08699 0.0021043466 -0.010976495 0.019650233 -0.0023606985 -379.08699 0 1536018 -379.08699 -379.08699 0.00077267847 -0.0005283882 0.0026117572 0.00023466638 -379.08699 0 Loop time of 4.69728 on 1 procs for 459 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 = -379.0793032 -379.086988481 -379.086988481 Force two-norm initial, final = 1.32753 3.95029e-06 Force max component initial, final = 1.19158 2.30607e-06 Final line search alpha, max atom move = 1 2.30607e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3592 | 3.3592 | 3.3592 | 0.0 | 71.51 Neigh | 0.73536 | 0.73536 | 0.73536 | 0.0 | 15.65 Comm | 0.21598 | 0.21598 | 0.21598 | 0.0 | 4.60 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.02 Other | | 0.3855 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 167 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536018 -379.24767 -379.24767 -279.00249 273.9159 190.5848 -1301.5082 -379.24767 0 1536100 -379.25488 -379.25488 53.111451 64.054936 85.084584 10.194832 -379.25488 0 1536200 -379.2552 -379.2552 -1.8134877 4.5004089 5.1736337 -15.114506 -379.2552 0 1536300 -379.2552 -379.2552 -0.0092394643 -0.0062156847 -0.10674621 0.085243498 -379.2552 0 1536400 -379.2552 -379.2552 0.07812107 0.068807371 0.10139179 0.064164049 -379.2552 0 1536500 -379.2552 -379.2552 0.00064548496 0.00068684058 0.00056540832 0.00068420598 -379.2552 0 1536600 -379.2552 -379.2552 1.8256974e-06 1.8089304e-06 6.1358616e-07 3.0545757e-06 -379.2552 0 1536700 -379.2552 -379.2552 -9.8847065e-09 -2.0389361e-08 -1.8399702e-08 9.134943e-09 -379.2552 0 1536800 -379.2552 -379.2552 8.0182913e-10 -1.1932164e-09 8.8559435e-10 2.7131094e-09 -379.2552 0 1536804 -379.2552 -379.2552 -2.4628747e-09 -2.3699224e-09 -3.7008472e-09 -1.3178546e-09 -379.2552 0 Loop time of 7.43611 on 1 procs for 786 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 = -379.247672966 -379.25520121 -379.25520121 Force two-norm initial, final = 1.25805 5.67614e-12 Force max component initial, final = 1.14917 3.26664e-12 Final line search alpha, max atom move = 1 3.26664e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0848 | 6.0848 | 6.0848 | 0.0 | 81.83 Neigh | 0.66062 | 0.66062 | 0.66062 | 0.0 | 8.88 Comm | 0.25759 | 0.25759 | 0.25759 | 0.0 | 3.46 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.034322 | 0.034322 | 0.034322 | 0.0 | 0.46 Other | | 0.3985 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 154 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 : 1536804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536804 -379.40344 -379.40344 -228.27571 194.97983 278.12672 -1157.9337 -379.40344 0 1536900 -379.40963 -379.40963 -49.588051 -82.221497 -104.02612 37.483462 -379.40963 0 1537000 -379.40978 -379.40978 -12.169216 -9.7818488 -40.964621 14.238822 -379.40978 0 1537100 -379.4098 -379.4098 -0.33384151 -0.23194369 -0.76033902 -0.0092418286 -379.4098 0 1537200 -379.4098 -379.4098 0.044013146 -0.20178604 0.33808151 -0.004256036 -379.4098 0 1537300 -379.4098 -379.4098 0.24806001 0.37867352 0.19286163 0.17264487 -379.4098 0 1537400 -379.4098 -379.4098 -0.018796029 0.010169449 0.036504363 -0.1030619 -379.4098 0 1537500 -379.4098 -379.4098 -0.15097465 -0.10650391 -0.30989863 -0.036521399 -379.4098 0 1537600 -379.4098 -379.4098 -0.0031715906 -0.0026464671 -0.0017538026 -0.0051145022 -379.4098 0 1537700 -379.4098 -379.4098 -1.6002482e-06 9.2413376e-07 4.4341739e-06 -1.0159052e-05 -379.4098 0 1537744 -379.4098 -379.4098 -5.9522176e-07 4.8474502e-08 -1.2586851e-06 -5.7545466e-07 -379.4098 0 Loop time of 9.24798 on 1 procs for 940 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.403439731 -379.409802032 -379.409802032 Force two-norm initial, final = 1.13196 8.51629e-09 Force max component initial, final = 1.02208 1.94503e-09 Final line search alpha, max atom move = 1 1.94503e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7541 | 6.7541 | 6.7541 | 0.0 | 73.03 Neigh | 1.1805 | 1.1805 | 1.1805 | 0.0 | 12.77 Comm | 0.40631 | 0.40631 | 0.40631 | 0.0 | 4.39 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.0022388 | 0.0022388 | 0.0022388 | 0.0 | 0.02 Other | | 0.9044 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 257 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537744 -379.53648 -379.53648 -184.72191 50.129334 345.09113 -949.3862 -379.53648 0 1537800 -379.54085 -379.54085 25.086169 44.276882 -9.5775041 40.559129 -379.54085 0 1537900 -379.54106 -379.54106 3.9279068 5.6919678 7.6074381 -1.5156854 -379.54106 0 1538000 -379.54108 -379.54108 0.066418544 -0.36122416 0.86708734 -0.30660754 -379.54108 0 1538100 -379.54108 -379.54108 0.12640091 0.58146859 0.14773222 -0.34999808 -379.54108 0 1538112 -379.54108 -379.54108 -0.058047813 -0.043464351 -0.03953382 -0.091145267 -379.54108 0 Loop time of 3.99716 on 1 procs for 368 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 = -379.53648222 -379.54108196 -379.54108196 Force two-norm initial, final = 0.950909 0.000123864 Force max component initial, final = 0.837783 8.04474e-05 Final line search alpha, max atom move = 1 8.04474e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7019 | 2.7019 | 2.7019 | 0.0 | 67.60 Neigh | 0.70867 | 0.70867 | 0.70867 | 0.0 | 17.73 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 4.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.02 Other | | 0.4225 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 177 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538112 -379.63817 -379.63817 -103.39589 -111.14975 475.04266 -674.08057 -379.63817 0 1538200 -379.6406 -379.6406 -19.452484 -19.360079 -0.70306083 -38.294312 -379.6406 0 1538300 -379.64066 -379.64066 10.21465 16.650244 -3.9487983 17.942503 -379.64066 0 1538400 -379.64067 -379.64067 1.0467156 -1.1509814 2.9548213 1.3363069 -379.64067 0 1538500 -379.64067 -379.64067 -0.21069744 -0.41823994 -0.19175501 -0.022097384 -379.64067 0 1538600 -379.64067 -379.64067 0.80451169 0.96080601 0.99999539 0.45273367 -379.64067 0 1538700 -379.64067 -379.64067 -0.070876846 0.10843853 -0.18173046 -0.13933861 -379.64067 0 1538800 -379.64067 -379.64067 -0.015743976 -0.012227249 -0.038623354 0.003618674 -379.64067 0 1538857 -379.64067 -379.64067 -0.00081549739 0.0050238922 -0.0076154981 0.00014511376 -379.64067 0 Loop time of 7.24831 on 1 procs for 745 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 = -379.638168682 -379.640669798 -379.640669798 Force two-norm initial, final = 0.776079 8.25317e-06 Force max component initial, final = 0.594713 6.7168e-06 Final line search alpha, max atom move = 1 6.7168e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7106 | 5.7106 | 5.7106 | 0.0 | 78.79 Neigh | 0.73319 | 0.73319 | 0.73319 | 0.0 | 10.12 Comm | 0.31895 | 0.31895 | 0.31895 | 0.0 | 4.40 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 0.02 Other | | 0.4835 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538857 -379.70361 -379.70361 -87.323564 -173.65125 464.62433 -552.94377 -379.70361 0 1538900 -379.70477 -379.70477 14.285172 6.7530433 2.1817387 33.920733 -379.70477 0 1539000 -379.70485 -379.70485 -2.3750308 -1.1721692 -1.102279 -4.8506441 -379.70485 0 1539100 -379.70485 -379.70485 -2.3014944 -2.8252364 -1.9018218 -2.1774249 -379.70485 0 1539200 -379.70485 -379.70485 -0.10902835 -0.22608285 -0.060175317 -0.040826882 -379.70485 0 1539300 -379.70485 -379.70485 0.064690835 -0.16237786 0.15479781 0.20165255 -379.70485 0 1539400 -379.70485 -379.70485 -0.0057245729 0.025892227 -0.016706262 -0.026359683 -379.70485 0 1539500 -379.70485 -379.70485 0.0026436226 5.3691413e-06 0.0032953025 0.004630196 -379.70485 0 1539530 -379.70485 -379.70485 3.6438981e-05 0.0017270449 0.00011028655 -0.0017280145 -379.70485 0 Loop time of 6.31306 on 1 procs for 673 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 = -379.703608059 -379.704851343 -379.704851343 Force two-norm initial, final = 0.676516 2.21068e-06 Force max component initial, final = 0.487796 1.52465e-06 Final line search alpha, max atom move = 1 1.52465e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.978 | 4.978 | 4.978 | 0.0 | 78.85 Neigh | 0.55381 | 0.55381 | 0.55381 | 0.0 | 8.77 Comm | 0.23525 | 0.23525 | 0.23525 | 0.0 | 3.73 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.03409 | 0.03409 | 0.03409 | 0.0 | 0.54 Other | | 0.5116 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 126 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 : 1539530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539530 -379.73396 -379.73396 44.237359 -274.87752 469.82336 -62.233771 -379.73396 0 1539600 -379.73419 -379.73419 -2.3158741 -2.519059 -3.8011981 -0.62736507 -379.73419 0 1539700 -379.7342 -379.7342 -1.1460361 -2.3442632 0.82756392 -1.9214089 -379.7342 0 1539800 -379.7342 -379.7342 -1.0181002 -0.80655221 -0.93860982 -1.3091384 -379.7342 0 1539900 -379.7342 -379.7342 0.0082850456 0.011991624 -0.11074706 0.12361057 -379.7342 0 1540000 -379.7342 -379.7342 -3.5116686e-05 0.0023686227 -0.0043649062 0.0018909335 -379.7342 0 1540091 -379.7342 -379.7342 8.9130253e-06 0.0001370517 -0.00012046378 1.0151151e-05 -379.7342 0 Loop time of 4.88229 on 1 procs for 561 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 = -379.733963259 -379.734199194 -379.734199194 Force two-norm initial, final = 0.488773 1.663e-07 Force max component initial, final = 0.41444 1.20921e-07 Final line search alpha, max atom move = 1 1.20921e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.257 | 4.257 | 4.257 | 0.0 | 87.19 Neigh | 0.092536 | 0.092536 | 0.092536 | 0.0 | 1.90 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 2.07 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.03 Other | | 0.4303 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1540091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540091 -379.73389 -379.73389 46.286619 -478.49915 553.08395 64.275063 -379.73389 0 1540100 -379.73404 -379.73404 -1.5645682 0.082161595 -0.76850985 -4.0073562 -379.73404 0 1540200 -379.73404 -379.73404 0.30672089 -0.71110889 0.89251967 0.7387519 -379.73404 0 1540300 -379.73404 -379.73404 0.0043080683 0.0012293044 0.0066462799 0.0050486205 -379.73404 0 1540336 -379.73404 -379.73404 0.015327095 0.010533465 0.011345102 0.024102717 -379.73404 0 Loop time of 2.17857 on 1 procs for 245 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 = -379.733894772 -379.73404367 -379.73404367 Force two-norm initial, final = 0.647937 2.59854e-05 Force max component initial, final = 0.487902 2.12625e-05 Final line search alpha, max atom move = 1 2.12625e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9815 | 1.9815 | 1.9815 | 0.0 | 90.96 Neigh | 0.028103 | 0.028103 | 0.028103 | 0.0 | 1.29 Comm | 0.063627 | 0.063627 | 0.063627 | 0.0 | 2.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.03 Other | | 0.1046 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1540336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540336 -379.70909 -379.70909 -76.933743 -728.73341 512.75395 -14.821765 -379.70909 0 1540400 -379.70939 -379.70939 -2.2894237 0.88517505 -5.4270581 -2.3263882 -379.70939 0 1540500 -379.70939 -379.70939 -0.20186439 0.56443307 0.31674251 -1.4867688 -379.70939 0 1540600 -379.70939 -379.70939 0.0049042431 -0.080838278 -0.028680268 0.12423128 -379.70939 0 1540700 -379.70939 -379.70939 0.087357564 0.15906503 0.032482497 0.07052517 -379.70939 0 1540781 -379.70939 -379.70939 -0.00036672022 -0.00093975302 -0.001582914 0.0014225064 -379.70939 0 Loop time of 3.79719 on 1 procs for 445 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 = -379.709089274 -379.709388974 -379.709388974 Force two-norm initial, final = 0.788683 5.91988e-06 Force max component initial, final = 0.642872 1.39588e-06 Final line search alpha, max atom move = 1 1.39588e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3244 | 3.3244 | 3.3244 | 0.0 | 87.55 Neigh | 0.059113 | 0.059113 | 0.059113 | 0.0 | 1.56 Comm | 0.091221 | 0.091221 | 0.091221 | 0.0 | 2.40 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.03 Other | | 0.3213 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 1540781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540781 -379.73614 -379.73614 -45.403322 12.098745 94.929912 -243.23862 -379.73614 0 1540800 -379.73633 -379.73633 -2.7715715 -10.080907 -2.3906214 4.1568139 -379.73633 0 1540900 -379.73637 -379.73637 -1.3453662 -4.8066991 -0.17108504 0.94168557 -379.73637 0 1541000 -379.73637 -379.73637 -0.99229633 -1.2360828 -1.2503358 -0.49047038 -379.73637 0 1541100 -379.73637 -379.73637 -0.092372312 1.1940029 -1.0784983 -0.39262157 -379.73637 0 1541200 -379.73637 -379.73637 0.091457354 -0.044629658 0.15352803 0.16547369 -379.73637 0 1541300 -379.73637 -379.73637 0.00052106479 0.00090519982 0.00096001617 -0.00030202161 -379.73637 0 1541400 -379.73637 -379.73637 -5.1559694e-05 0.00012359861 -9.0151367e-05 -0.00018812632 -379.73637 0 1541500 -379.73637 -379.73637 -1.3495899e-05 5.4171259e-07 -1.7868673e-05 -2.3160737e-05 -379.73637 0 1541600 -379.73637 -379.73637 -5.9018699e-09 -9.5416515e-09 -2.8626074e-09 -5.3013507e-09 -379.73637 0 1541603 -379.73637 -379.73637 2.3673745e-09 -7.5363141e-09 2.0474795e-09 1.2590958e-08 -379.73637 0 Loop time of 7.15197 on 1 procs for 822 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 = -379.736136321 -379.73636706 -379.73636706 Force two-norm initial, final = 0.242154 2.39553e-11 Force max component initial, final = 0.214568 1.11075e-11 Final line search alpha, max atom move = 1 1.11075e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.224 | 6.224 | 6.224 | 0.0 | 87.02 Neigh | 0.18616 | 0.18616 | 0.18616 | 0.0 | 2.60 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 2.71 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.03 Other | | 0.546 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1541603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541603 -379.69631 -379.69631 -23.998471 -809.07055 457.87058 279.20456 -379.69631 0 1541700 -379.69685 -379.69685 -0.27269132 1.2939882 -0.712636 -1.3994261 -379.69685 0 1541800 -379.69686 -379.69686 -0.015762792 0.58711551 -0.69539219 0.060988308 -379.69686 0 1541900 -379.69686 -379.69686 0.20300112 0.23044506 -0.0507578 0.42931612 -379.69686 0 1542000 -379.69686 -379.69686 0.0058631604 -0.0020441548 0.0085018831 0.011131753 -379.69686 0 1542100 -379.69686 -379.69686 0.0044066735 0.0024481907 0.0042405859 0.0065312438 -379.69686 0 1542200 -379.69686 -379.69686 0.0073499529 0.015450311 0.0035524309 0.0030471169 -379.69686 0 1542232 -379.69686 -379.69686 0.0020274125 0.00040744592 0.0029145003 0.0027602912 -379.69686 0 Loop time of 5.79424 on 1 procs for 629 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 = -379.696306507 -379.696858359 -379.696858359 Force two-norm initial, final = 0.861754 4.60911e-06 Force max component initial, final = 0.713679 2.5701e-06 Final line search alpha, max atom move = 1 2.5701e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5666 | 4.5666 | 4.5666 | 0.0 | 78.81 Neigh | 0.44623 | 0.44623 | 0.44623 | 0.0 | 7.70 Comm | 0.23958 | 0.23958 | 0.23958 | 0.0 | 4.13 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.02 Other | | 0.5402 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 98 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 : 1542232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542232 -379.6473 -379.6473 -54.441232 -701.4616 482.08046 56.057447 -379.6473 0 1542300 -379.64785 -379.64785 0.9552001 0.056219767 3.1397877 -0.33040712 -379.64785 0 1542400 -379.64785 -379.64785 0.015208819 0.081196987 0.029199668 -0.064770199 -379.64785 0 1542500 -379.64785 -379.64785 0.0030059326 0.000266008 0.011429452 -0.0026776617 -379.64785 0 1542556 -379.64785 -379.64785 0.012697375 0.09387536 0.0089726377 -0.064755871 -379.64785 0 Loop time of 2.95029 on 1 procs for 324 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 = -379.647299152 -379.647854488 -379.647854488 Force two-norm initial, final = 0.761874 0.000102899 Force max component initial, final = 0.618747 8.28319e-05 Final line search alpha, max atom move = 1 8.28319e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5307 | 2.5307 | 2.5307 | 0.0 | 85.78 Neigh | 0.18123 | 0.18123 | 0.18123 | 0.0 | 6.14 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 4.11 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.03 Other | | 0.1161 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1542556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542556 -379.59619 -379.59619 44.927168 -631.77767 377.08689 389.47228 -379.59619 0 1542600 -379.59692 -379.59692 -42.381878 -19.027358 -98.307524 -9.8107531 -379.59692 0 1542700 -379.59694 -379.59694 0.08056288 0.21154123 -0.028483095 0.058630502 -379.59694 0 1542800 -379.59694 -379.59694 0.41116586 0.61932962 0.23401741 0.38015055 -379.59694 0 1542900 -379.59694 -379.59694 0.068203025 0.049401146 -0.024267117 0.17947504 -379.59694 0 1543000 -379.59694 -379.59694 -0.0014849953 0.0021312183 -0.0048880102 -0.0016981938 -379.59694 0 1543100 -379.59694 -379.59694 -0.0007200318 0.00034219176 -0.0017566987 -0.00074558845 -379.59694 0 1543200 -379.59694 -379.59694 -4.9334824e-07 3.6871366e-07 -1.1442837e-06 -7.0447466e-07 -379.59694 0 1543300 -379.59694 -379.59694 1.4741523e-07 1.3917851e-07 1.6616761e-07 1.3689956e-07 -379.59694 0 1543400 -379.59694 -379.59694 -8.6730772e-09 -2.3611108e-08 -4.9117717e-09 2.5036484e-09 -379.59694 0 1543471 -379.59694 -379.59694 -1.560107e-09 2.3070061e-09 -1.7185433e-09 -5.2687839e-09 -379.59694 0 Loop time of 7.95534 on 1 procs for 915 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 = -379.596185065 -379.59694249 -379.59694249 Force two-norm initial, final = 0.74606 7.47417e-12 Force max component initial, final = 0.557258 4.6468e-12 Final line search alpha, max atom move = 1 4.6468e-12 Iterations, force evaluations = 915 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4826 | 6.4826 | 6.4826 | 0.0 | 81.49 Neigh | 0.22454 | 0.22454 | 0.22454 | 0.0 | 2.82 Comm | 0.31256 | 0.31256 | 0.31256 | 0.0 | 3.93 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0195 | 0.0195 | 0.0195 | 0.0 | 0.25 Other | | 0.9158 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 49 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 : 1543471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543471 -379.55003 -379.55003 37.267142 -441.60609 331.45781 221.94971 -379.55003 0 1543500 -379.55052 -379.55052 36.786849 73.444753 43.141373 -6.2255779 -379.55052 0 1543600 -379.55056 -379.55056 -10.21585 2.3093002 -12.501548 -20.455303 -379.55056 0 1543700 -379.55057 -379.55057 -0.091310455 -0.20135655 -0.19044264 0.11786783 -379.55057 0 1543800 -379.55057 -379.55057 -1.0463413 -2.0786218 0.12601701 -1.1864193 -379.55057 0 1543900 -379.55057 -379.55057 -0.031072313 -0.026270552 0.022282946 -0.089229334 -379.55057 0 1544000 -379.55057 -379.55057 -0.035699787 -0.11080401 -0.046538633 0.050243281 -379.55057 0 1544100 -379.55057 -379.55057 -0.0013098861 0.0019013721 -0.0047209742 -0.0011100562 -379.55057 0 1544200 -379.55057 -379.55057 0.00023241108 -0.0009058644 -0.00083219017 0.0024352878 -379.55057 0 1544249 -379.55057 -379.55057 -1.5264255e-08 -5.7579446e-08 4.412365e-08 -3.2336969e-08 -379.55057 0 Loop time of 6.83397 on 1 procs for 778 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 = -379.550029551 -379.55056589 -379.55056589 Force two-norm initial, final = 0.538354 9.66562e-10 Force max component initial, final = 0.389532 2.10893e-10 Final line search alpha, max atom move = 1 2.10893e-10 Iterations, force evaluations = 778 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5882 | 5.5882 | 5.5882 | 0.0 | 81.77 Neigh | 0.2754 | 0.2754 | 0.2754 | 0.0 | 4.03 Comm | 0.29385 | 0.29385 | 0.29385 | 0.0 | 4.30 Output | 0.016611 | 0.016611 | 0.016611 | 0.0 | 0.24 Modify | 0.017971 | 0.017971 | 0.017971 | 0.0 | 0.26 Other | | 0.6419 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544249 -379.51436 -379.51436 88.805594 -301.53325 246.77647 321.17356 -379.51436 0 1544300 -379.51475 -379.51475 -37.856169 -51.279349 -23.895026 -38.39413 -379.51475 0 1544400 -379.51477 -379.51477 -1.8938475 -3.8141738 -2.8565439 0.98917523 -379.51477 0 1544500 -379.51477 -379.51477 -0.22989269 1.432806 -0.34664688 -1.7758372 -379.51477 0 1544600 -379.51477 -379.51477 0.38998727 0.25195792 0.32522405 0.59277984 -379.51477 0 1544700 -379.51477 -379.51477 0.017578494 0.060974769 -0.037951827 0.029712538 -379.51477 0 1544738 -379.51477 -379.51477 0.00091217823 0.0012124844 0.00062909468 0.00089495562 -379.51477 0 Loop time of 4.35459 on 1 procs for 489 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 = -379.514361021 -379.514772829 -379.514772829 Force two-norm initial, final = 0.456257 2.03243e-06 Force max component initial, final = 0.283309 1.06977e-06 Final line search alpha, max atom move = 1 1.06977e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4043 | 3.4043 | 3.4043 | 0.0 | 78.18 Neigh | 0.16225 | 0.16225 | 0.16225 | 0.0 | 3.73 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 3.33 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.02 Other | | 0.6418 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 1544738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544738 -379.49196 -379.49196 -5.9742397 -303.11166 146.57074 138.61819 -379.49196 0 1544800 -379.4921 -379.4921 3.1327708 2.8247869 3.9114727 2.6620529 -379.4921 0 1544900 -379.4921 -379.4921 0.54139666 2.0488745 -0.0028547192 -0.42182979 -379.4921 0 1545000 -379.4921 -379.4921 -0.16699189 0.39757031 -0.34174171 -0.55680426 -379.4921 0 1545100 -379.4921 -379.4921 -0.70603045 -0.87868516 0.07607648 -1.3154827 -379.4921 0 1545200 -379.4921 -379.4921 -0.026284381 0.079661886 -0.0067518681 -0.15176316 -379.4921 0 1545300 -379.4921 -379.4921 -0.004944143 -0.025394656 0.025903906 -0.015341679 -379.4921 0 1545400 -379.4921 -379.4921 -0.0010554264 0.00072915694 -0.0021559289 -0.0017395071 -379.4921 0 1545500 -379.4921 -379.4921 1.5981815e-05 6.7943403e-05 5.7637983e-05 -7.7635941e-05 -379.4921 0 1545597 -379.4921 -379.4921 -1.2194691e-07 -2.257911e-07 7.8898585e-08 -2.1894821e-07 -379.4921 0 Loop time of 7.36432 on 1 procs for 859 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 = -379.491957318 -379.492101003 -379.492101003 Force two-norm initial, final = 0.326447 2.94493e-10 Force max component initial, final = 0.267395 1.99213e-10 Final line search alpha, max atom move = 1 1.99213e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6035 | 6.6035 | 6.6035 | 0.0 | 89.67 Neigh | 0.10431 | 0.10431 | 0.10431 | 0.0 | 1.42 Comm | 0.17785 | 0.17785 | 0.17785 | 0.0 | 2.42 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.03 Other | | 0.4765 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1545597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545597 -379.4856 -379.4856 -36.25773 -149.81912 44.325558 -3.27963 -379.4856 0 1545600 -379.4856 -379.4856 -12.91941 2.2540002 -23.197505 -17.814727 -379.4856 0 1545700 -379.48561 -379.48561 0.5017789 0.4333607 0.48392276 0.58805324 -379.48561 0 1545773 -379.48561 -379.48561 0.02398479 0.023812446 0.0023175838 0.045824342 -379.48561 0 Loop time of 1.49761 on 1 procs for 176 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.485596315 -379.485608277 -379.485608277 Force two-norm initial, final = 0.138978 5.32458e-05 Force max component initial, final = 0.132165 4.04235e-05 Final line search alpha, max atom move = 1 4.04235e-05 Iterations, force evaluations = 176 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 83.99 Neigh | 0.020243 | 0.020243 | 0.020243 | 0.0 | 1.35 Comm | 0.046088 | 0.046088 | 0.046088 | 0.0 | 3.08 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Other | | 0.173 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545773 -379.49617 -379.49617 -20.757176 90.710231 -58.169115 -94.812644 -379.49617 0 1545800 -379.4962 -379.4962 0.1187729 11.79158 -22.065397 10.630135 -379.4962 0 1545900 -379.4962 -379.4962 0.57853577 1.9673765 -0.25510503 0.023335808 -379.4962 0 1546000 -379.4962 -379.4962 0.76975572 1.4335136 1.2941549 -0.41840131 -379.4962 0 1546100 -379.4962 -379.4962 0.6043002 0.83321397 0.69181691 0.28786971 -379.4962 0 1546200 -379.4962 -379.4962 -0.012409263 -0.059029794 0.020353174 0.0014488307 -379.4962 0 1546300 -379.4962 -379.4962 -0.02035034 -0.026224213 -0.011298496 -0.023528312 -379.4962 0 1546400 -379.4962 -379.4962 -0.00011965226 -2.5778148e-05 3.9976219e-05 -0.00037315484 -379.4962 0 1546500 -379.4962 -379.4962 -1.9184808e-05 -1.3740186e-05 -2.5288733e-05 -1.8525503e-05 -379.4962 0 1546600 -379.4962 -379.4962 1.8354626e-07 1.1490988e-07 1.7804908e-07 2.5767982e-07 -379.4962 0 1546614 -379.4962 -379.4962 8.7573344e-08 -1.835346e-08 1.5846632e-07 1.2260718e-07 -379.4962 0 Loop time of 7.22057 on 1 procs for 841 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 = -379.496170329 -379.49620388 -379.49620388 Force two-norm initial, final = 0.129461 1.78602e-10 Force max component initial, final = 0.0836382 1.39791e-10 Final line search alpha, max atom move = 1 1.39791e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4299 | 6.4299 | 6.4299 | 0.0 | 89.05 Neigh | 0.064777 | 0.064777 | 0.064777 | 0.0 | 0.90 Comm | 0.1599 | 0.1599 | 0.1599 | 0.0 | 2.21 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.03 Other | | 0.5637 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1546614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546614 -379.52167 -379.52167 -47.232251 246.29239 -158.97152 -229.01763 -379.52167 0 1546700 -379.52186 -379.52186 3.7624993 4.4600906 6.7317635 0.09564394 -379.52186 0 1546800 -379.52186 -379.52186 0.43368829 0.42074264 0.70284426 0.17747797 -379.52186 0 1546900 -379.52186 -379.52186 0.070127934 0.10028101 0.061917293 0.048185503 -379.52186 0 1547000 -379.52186 -379.52186 0.0034012088 0.012858203 0.017329284 -0.019983861 -379.52186 0 1547100 -379.52186 -379.52186 0.00072212303 0.0016486214 0.00072116124 -0.00020341358 -379.52186 0 1547200 -379.52186 -379.52186 4.2402712e-07 -8.5863427e-07 3.5595602e-07 1.7747596e-06 -379.52186 0 1547300 -379.52186 -379.52186 -2.7741099e-08 -6.5083425e-08 -2.501675e-08 6.876878e-09 -379.52186 0 1547380 -379.52186 -379.52186 1.5055436e-09 4.336819e-10 1.643387e-09 2.4395619e-09 -379.52186 0 Loop time of 6.69853 on 1 procs for 766 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 = -379.52166647 -379.521860103 -379.521860103 Force two-norm initial, final = 0.334579 4.3985e-12 Force max component initial, final = 0.217261 2.1521e-12 Final line search alpha, max atom move = 1 2.1521e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7994 | 5.7994 | 5.7994 | 0.0 | 86.58 Neigh | 0.17061 | 0.17061 | 0.17061 | 0.0 | 2.55 Comm | 0.1897 | 0.1897 | 0.1897 | 0.0 | 2.83 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.57 Other | | 0.5003 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 1547380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547380 -379.55997 -379.55997 -93.271774 325.26799 -256.02214 -349.06117 -379.55997 0 1547400 -379.56033 -379.56033 115.91988 204.15182 84.51693 59.090899 -379.56033 0 1547500 -379.56042 -379.56042 1.1421874 2.2738063 -0.76021889 1.9129749 -379.56042 0 1547600 -379.56042 -379.56042 -0.018869805 -0.40959543 -0.012102677 0.36508869 -379.56042 0 1547700 -379.56042 -379.56042 0.05765814 -0.11443548 -0.014366452 0.30177636 -379.56042 0 1547800 -379.56042 -379.56042 -0.077619017 -0.089944238 -0.080845405 -0.062067408 -379.56042 0 1547900 -379.56042 -379.56042 -0.016368356 -0.065312618 -0.022178902 0.038386451 -379.56042 0 1548000 -379.56042 -379.56042 -0.011499148 -0.020204223 -0.0073925215 -0.0069006989 -379.56042 0 1548067 -379.56042 -379.56042 0.00085043663 0.00094883955 0.00061910765 0.0009833627 -379.56042 0 Loop time of 6.08137 on 1 procs for 687 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 = -379.559968256 -379.560424199 -379.560424199 Force two-norm initial, final = 0.488221 2.06534e-06 Force max component initial, final = 0.307905 8.67462e-07 Final line search alpha, max atom move = 1 8.67462e-07 Iterations, force evaluations = 687 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.858 | 4.858 | 4.858 | 0.0 | 79.88 Neigh | 0.2256 | 0.2256 | 0.2256 | 0.0 | 3.71 Comm | 0.28953 | 0.28953 | 0.28953 | 0.0 | 4.76 Output | 0.016556 | 0.016556 | 0.016556 | 0.0 | 0.27 Modify | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.29 Other | | 0.6739 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 1548067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548067 -379.60825 -379.60825 -111.01525 442.77359 -347.22022 -428.59913 -379.60825 0 1548100 -379.60891 -379.60891 -37.163197 -93.717824 14.792231 -32.563998 -379.60891 0 1548200 -379.60896 -379.60896 -3.8066727 -2.7837875 -5.0512532 -3.5849772 -379.60896 0 1548300 -379.60896 -379.60896 -0.0055765891 -0.34578688 -0.12320783 0.45226494 -379.60896 0 1548400 -379.60896 -379.60896 -0.0081820173 0.10889354 -0.13138143 -0.0020581614 -379.60896 0 1548500 -379.60896 -379.60896 -8.5868306e-05 -0.00058094705 0.0012436868 -0.00092034471 -379.60896 0 1548517 -379.60896 -379.60896 -0.0090514886 -0.0062889638 -0.005880615 -0.014984887 -379.60896 0 Loop time of 4.10646 on 1 procs for 450 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 = -379.608246762 -379.608960178 -379.608960178 Force two-norm initial, final = 0.636329 1.52732e-05 Force max component initial, final = 0.390539 1.3218e-05 Final line search alpha, max atom move = 1 1.3218e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0805 | 3.0805 | 3.0805 | 0.0 | 75.02 Neigh | 0.34458 | 0.34458 | 0.34458 | 0.0 | 8.39 Comm | 0.24318 | 0.24318 | 0.24318 | 0.0 | 5.92 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.02 Other | | 0.4369 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 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 : 1548517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548517 -379.66014 -379.66014 -91.865376 606.41526 -429.68365 -452.32774 -379.66014 0 1548600 -379.66109 -379.66109 -7.5844745 -30.652406 -0.95209428 8.8510767 -379.66109 0 1548700 -379.66111 -379.66111 -0.37844695 0.23850357 -1.8377645 0.46392008 -379.66111 0 1548800 -379.66111 -379.66111 -0.4008171 -0.55933245 -0.24341987 -0.39969897 -379.66111 0 1548900 -379.66111 -379.66111 0.01847773 -0.021932114 0.1513506 -0.073985293 -379.66111 0 1549000 -379.66111 -379.66111 5.1045157e-05 0.00021379396 -0.00021994596 0.00015928747 -379.66111 0 1549100 -379.66111 -379.66111 -4.5342146e-06 8.0914715e-07 1.355623e-06 -1.5767414e-05 -379.66111 0 1549200 -379.66111 -379.66111 7.9162396e-08 2.7609292e-08 1.4056405e-07 6.9313847e-08 -379.66111 0 1549300 -379.66111 -379.66111 -2.8319e-08 -4.0001527e-08 -4.6665416e-08 1.7099425e-09 -379.66111 0 1549400 -379.66111 -379.66111 -2.466462e-10 -2.2568745e-09 3.2293806e-09 -1.7124447e-09 -379.66111 0 1549413 -379.66111 -379.66111 3.7998427e-10 2.7908077e-09 1.3790029e-09 -3.0298579e-09 -379.66111 0 Loop time of 7.88661 on 1 procs for 896 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 = -379.660135168 -379.661111891 -379.661111891 Force two-norm initial, final = 0.778893 4.94818e-12 Force max component initial, final = 0.534829 2.67239e-12 Final line search alpha, max atom move = 1 2.67239e-12 Iterations, force evaluations = 896 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4594 | 6.4594 | 6.4594 | 0.0 | 81.90 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 3.13 Comm | 0.39781 | 0.39781 | 0.39781 | 0.0 | 5.04 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.02 Other | | 0.7798 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 60 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 : 1549413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549413 -379.70927 -379.70927 -156.5419 645.52692 -583.78646 -531.36616 -379.70927 0 1549500 -379.71029 -379.71029 1.675956 3.4234033 -10.398913 12.003377 -379.71029 0 1549600 -379.7103 -379.7103 -2.5292268 -2.5112152 -1.9151334 -3.1613318 -379.7103 0 1549700 -379.7103 -379.7103 1.3751349 1.9689867 3.4429763 -1.2865584 -379.7103 0 1549800 -379.7103 -379.7103 0.47701571 1.2054935 1.1206117 -0.89505801 -379.7103 0 1549900 -379.7103 -379.7103 0.012477064 0.00041108915 -0.009717516 0.046737618 -379.7103 0 1549982 -379.7103 -379.7103 0.0041686457 -0.0068276472 -0.00040523338 0.019738818 -379.7103 0 Loop time of 5.33183 on 1 procs for 569 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 = -379.709273755 -379.710304295 -379.710304295 Force two-norm initial, final = 0.909133 1.86768e-05 Force max component initial, final = 0.569262 1.74081e-05 Final line search alpha, max atom move = 1 1.74081e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.284 | 4.284 | 4.284 | 0.0 | 80.35 Neigh | 0.50882 | 0.50882 | 0.50882 | 0.0 | 9.54 Comm | 0.086731 | 0.086731 | 0.086731 | 0.0 | 1.63 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.02 Other | | 0.4509 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1549982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549982 -379.74867 -379.74867 -139.39477 603.04011 -581.27827 -439.94614 -379.74867 0 1550000 -379.74931 -379.74931 -12.505583 -110.69092 8.6038844 64.570292 -379.74931 0 1550100 -379.74941 -379.74941 -6.8310865 -20.597177 -1.5403887 1.6443066 -379.74941 0 1550200 -379.74941 -379.74941 -0.12280299 1.3763017 -0.027374114 -1.7173366 -379.74941 0 1550300 -379.74941 -379.74941 -0.068384699 -0.021183141 0.0082954271 -0.19226638 -379.74941 0 1550400 -379.74941 -379.74941 0.00057928922 0.0058393589 -0.0058517014 0.0017502101 -379.74941 0 1550408 -379.74941 -379.74941 0.0050417352 0.042306345 0.028155055 -0.055336194 -379.74941 0 Loop time of 4.08674 on 1 procs for 426 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 = -379.748668339 -379.749407524 -379.749407524 Force two-norm initial, final = 0.84105 6.76608e-05 Force max component initial, final = 0.531731 4.87955e-05 Final line search alpha, max atom move = 1 4.87955e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0388 | 3.0388 | 3.0388 | 0.0 | 74.36 Neigh | 0.4021 | 0.4021 | 0.4021 | 0.0 | 9.84 Comm | 0.22528 | 0.22528 | 0.22528 | 0.0 | 5.51 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.02 Other | | 0.4194 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 Neighbor list builds = 102 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 : 1550408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550408 -379.76833 -379.76833 -56.763253 650.58173 -604.13577 -216.73572 -379.76833 0 1550500 -379.7687 -379.7687 -8.4397108 -8.3880482 -7.4557683 -9.475316 -379.7687 0 1550600 -379.7687 -379.7687 -3.7868746 -6.5844668 -1.2553221 -3.5208349 -379.7687 0 1550700 -379.7687 -379.7687 -0.17949261 0.45779536 -0.45501171 -0.54126148 -379.7687 0 1550800 -379.7687 -379.7687 -0.89457856 -0.26470405 -0.30095858 -2.1180731 -379.7687 0 1550900 -379.7687 -379.7687 0.0087366271 -0.043899361 -0.042867036 0.11297628 -379.7687 0 1551000 -379.7687 -379.7687 0.00061113228 0.00086218271 0.0003999108 0.00057130333 -379.7687 0 1551037 -379.7687 -379.7687 1.8365763e-05 3.0601531e-05 9.2642734e-06 1.5231484e-05 -379.7687 0 Loop time of 5.48281 on 1 procs for 629 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 = -379.768330772 -379.768701657 -379.768701657 Force two-norm initial, final = 0.807801 5.73891e-08 Force max component initial, final = 0.573591 2.69687e-08 Final line search alpha, max atom move = 1 2.69687e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8154 | 4.8154 | 4.8154 | 0.0 | 87.83 Neigh | 0.07671 | 0.07671 | 0.07671 | 0.0 | 1.40 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 2.45 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.03 Other | | 0.4546 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551037 -379.76026 -379.76026 38.825704 590.34611 -594.93168 121.06268 -379.76026 0 1551100 -379.7605 -379.7605 0.77663095 1.1838619 1.8498467 -0.70381579 -379.7605 0 1551200 -379.76051 -379.76051 2.3436129 3.5420419 0.58357884 2.905218 -379.76051 0 1551300 -379.76051 -379.76051 0.60416367 0.14490873 -0.47476693 2.1423492 -379.76051 0 1551400 -379.76051 -379.76051 -0.029920677 -0.029075655 -0.086442868 0.025756494 -379.76051 0 Loop time of 3.34881 on 1 procs for 363 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 = -379.760261767 -379.760510756 -379.760510756 Force two-norm initial, final = 0.74741 8.86821e-05 Force max component initial, final = 0.524504 7.62382e-05 Final line search alpha, max atom move = 1 7.62382e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.706 | 2.706 | 2.706 | 0.0 | 80.80 Neigh | 0.23112 | 0.23112 | 0.23112 | 0.0 | 6.90 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 3.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.02 Other | | 0.29 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 1551400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551400 -379.7179 -379.7179 122.86261 488.77957 -589.00862 468.81689 -379.7179 0 1551500 -379.7187 -379.7187 -4.0577965 -6.5254318 -6.8277314 1.1797737 -379.7187 0 1551600 -379.7187 -379.7187 -0.093272185 0.17008799 1.628096 -2.0780005 -379.7187 0 1551700 -379.7187 -379.7187 -1.0846121 -1.10064 -0.78002643 -1.3731699 -379.7187 0 1551800 -379.7187 -379.7187 0.020544632 0.05865532 0.050072376 -0.0470938 -379.7187 0 1551855 -379.7187 -379.7187 -0.0023335057 0.038477097 0.027803895 -0.073281509 -379.7187 0 Loop time of 4.26117 on 1 procs for 455 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 = -379.717901741 -379.718703343 -379.718703343 Force two-norm initial, final = 0.800141 0.000105349 Force max component initial, final = 0.519297 6.46031e-05 Final line search alpha, max atom move = 1 6.46031e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6213 | 3.6213 | 3.6213 | 0.0 | 84.98 Neigh | 0.35688 | 0.35688 | 0.35688 | 0.0 | 8.38 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 2.41 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.02 Other | | 0.1793 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 1551855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551855 -379.63869 -379.63869 213.32475 366.20076 -488.96023 762.73372 -379.63869 0 1551900 -379.64057 -379.64057 -5.0742657 -0.73633849 0.6996498 -15.186109 -379.64057 0 1552000 -379.64069 -379.64069 -3.4604496 -2.1919131 -1.7312631 -6.4581727 -379.64069 0 1552100 -379.6407 -379.6407 0.24651463 -0.23844856 2.8982694 -1.920277 -379.6407 0 1552200 -379.6407 -379.6407 0.57230756 0.58393702 0.398854 0.73413166 -379.6407 0 1552300 -379.6407 -379.6407 -0.070527911 -0.3091501 -0.022194618 0.11976099 -379.6407 0 1552400 -379.6407 -379.6407 0.0012725636 -0.003103103 0.019448193 -0.012527399 -379.6407 0 1552416 -379.6407 -379.6407 0.0064860991 0.0027844378 0.010656352 0.0060175074 -379.6407 0 Loop time of 5.26596 on 1 procs for 561 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 = -379.638686499 -379.640700929 -379.640700929 Force two-norm initial, final = 0.888321 1.1489e-05 Force max component initial, final = 0.672522 9.39996e-06 Final line search alpha, max atom move = 1 9.39996e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9651 | 3.9651 | 3.9651 | 0.0 | 75.30 Neigh | 0.41955 | 0.41955 | 0.41955 | 0.0 | 7.97 Comm | 0.22005 | 0.22005 | 0.22005 | 0.0 | 4.18 Output | 0.016753 | 0.016753 | 0.016753 | 0.0 | 0.32 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.33 Other | | 0.6271 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1552416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552416 -379.52337 -379.52337 282.20082 119.81435 -365.11515 1091.9033 -379.52337 0 1552500 -379.52723 -379.52723 -8.2114605 -1.41822 -0.062931815 -23.15323 -379.52723 0 1552600 -379.52732 -379.52732 -10.5683 -8.9057952 -10.058277 -12.740829 -379.52732 0 1552700 -379.52732 -379.52732 2.5758429 2.4770257 2.6825869 2.5679162 -379.52732 0 1552800 -379.52732 -379.52732 -0.094666952 0.20251455 -0.27952772 -0.20698769 -379.52732 0 1552900 -379.52732 -379.52732 0.099076087 -0.04255912 0.14815056 0.19163682 -379.52732 0 1553000 -379.52732 -379.52732 -7.1328939e-07 -3.018029e-06 -9.8730723e-06 1.0751233e-05 -379.52732 0 1553059 -379.52732 -379.52732 5.8118175e-08 -4.8887113e-07 5.4307128e-07 1.2015437e-07 -379.52732 0 Loop time of 6.23854 on 1 procs for 643 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523366099 -379.527320694 -379.527320694 Force two-norm initial, final = 1.06715 6.76523e-10 Force max component initial, final = 0.962913 4.79098e-10 Final line search alpha, max atom move = 1 4.79098e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1068 | 5.1068 | 5.1068 | 0.0 | 81.86 Neigh | 0.48503 | 0.48503 | 0.48503 | 0.0 | 7.77 Comm | 0.20844 | 0.20844 | 0.20844 | 0.0 | 3.34 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.03 Other | | 0.4364 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 144 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 : 1553059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553059 -379.37766 -379.37766 320.48621 -57.360031 -358.17581 1376.9945 -379.37766 0 1553100 -379.38321 -379.38321 148.16996 58.486491 -125.78567 511.80907 -379.38321 0 1553200 -379.38368 -379.38368 -0.72257512 1.1190266 -27.443457 24.156706 -379.38368 0 1553300 -379.38369 -379.38369 0.64934761 0.56411731 0.71088101 0.67304452 -379.38369 0 1553400 -379.38369 -379.38369 -0.13172034 -0.26070969 -0.10920193 -0.025249412 -379.38369 0 1553500 -379.38369 -379.38369 -0.0075178634 -0.017877358 0.0009533987 -0.0056296311 -379.38369 0 1553600 -379.38369 -379.38369 8.6607575e-05 7.1309436e-05 0.00018321526 5.2980347e-06 -379.38369 0 1553640 -379.38369 -379.38369 3.0036785e-06 3.7999353e-06 2.4084105e-06 2.8026896e-06 -379.38369 0 Loop time of 5.76774 on 1 procs for 581 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 = -379.377659933 -379.383694785 -379.383694785 Force two-norm initial, final = 1.31512 7.54365e-09 Force max component initial, final = 1.21459 3.35294e-09 Final line search alpha, max atom move = 1 3.35294e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3895 | 4.3895 | 4.3895 | 0.0 | 76.10 Neigh | 0.71577 | 0.71577 | 0.71577 | 0.0 | 12.41 Comm | 0.27195 | 0.27195 | 0.27195 | 0.0 | 4.72 Output | 0.016552 | 0.016552 | 0.016552 | 0.0 | 0.29 Modify | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.31 Other | | 0.3562 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553640 -379.21066 -379.21066 319.85743 -215.00108 -370.66133 1545.2347 -379.21066 0 1553700 -379.21786 -379.21786 -35.335581 10.562049 -46.278753 -70.290038 -379.21786 0 1553800 -379.21823 -379.21823 2.1222479 2.4994875 0.11156131 3.7556948 -379.21823 0 1553900 -379.21823 -379.21823 -0.47300587 -0.47747535 2.6022073 -3.5437496 -379.21823 0 1554000 -379.21823 -379.21823 0.049856216 -0.090650789 -0.028586341 0.26880578 -379.21823 0 1554100 -379.21823 -379.21823 -0.033106669 -0.15337078 0.35567043 -0.30161967 -379.21823 0 1554200 -379.21823 -379.21823 -0.11357799 -0.35795955 -0.24663418 0.26385976 -379.21823 0 1554300 -379.21823 -379.21823 -0.089206964 -0.13833547 -0.25044429 0.12115887 -379.21823 0 1554400 -379.21823 -379.21823 0.0058117281 0.0037798766 0.0057385314 0.0079167763 -379.21823 0 1554500 -379.21823 -379.21823 -2.2866303e-05 -0.00014115692 0.00013169721 -5.9139198e-05 -379.21823 0 1554600 -379.21823 -379.21823 2.178777e-06 -7.4166321e-05 -1.1750006e-05 9.2452657e-05 -379.21823 0 1554675 -379.21823 -379.21823 2.7215337e-07 1.0507228e-07 -3.160763e-07 1.0274641e-06 -379.21823 0 Loop time of 9.61895 on 1 procs for 1035 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 = -379.210662352 -379.218234756 -379.218234756 Force two-norm initial, final = 1.48324 1.26584e-09 Force max component initial, final = 1.36333 9.06279e-10 Final line search alpha, max atom move = 1 9.06279e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.75 | 7.75 | 7.75 | 0.0 | 80.57 Neigh | 0.79278 | 0.79278 | 0.79278 | 0.0 | 8.24 Comm | 0.31787 | 0.31787 | 0.31787 | 0.0 | 3.30 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0024147 | 0.0024147 | 0.0024147 | 0.0 | 0.03 Other | | 0.7554 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 163 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554675 -379.03241 -379.03241 418.72322 -318.33748 -300.45455 1874.9617 -379.03241 0 1554700 -379.04076 -379.04076 26.32681 78.589703 31.631571 -31.240843 -379.04076 0 1554800 -379.04187 -379.04187 -6.0095983 8.4658409 -11.50003 -14.994606 -379.04187 0 1554900 -379.04194 -379.04194 -4.7048968 -4.5169067 -2.2282125 -7.3695711 -379.04194 0 1555000 -379.04195 -379.04195 0.31315936 0.85165387 -0.96995632 1.0577805 -379.04195 0 1555100 -379.04195 -379.04195 0.45738652 0.83284024 0.13215774 0.40716158 -379.04195 0 1555177 -379.04195 -379.04195 -0.041203543 -0.045607022 -0.057860623 -0.020142984 -379.04195 0 Loop time of 4.90119 on 1 procs for 502 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.032406327 -379.041947362 -379.041947362 Force two-norm initial, final = 1.76744 8.19299e-05 Force max component initial, final = 1.65467 5.10827e-05 Final line search alpha, max atom move = 1 5.10827e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5277 | 3.5277 | 3.5277 | 0.0 | 71.98 Neigh | 0.49256 | 0.49256 | 0.49256 | 0.0 | 10.05 Comm | 0.27982 | 0.27982 | 0.27982 | 0.0 | 5.71 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.02 Other | | 0.5998 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 1555177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555177 -378.85578 -378.85578 493.06643 -303.03466 -197.98715 1980.2211 -378.85578 0 1555200 -378.86462 -378.86462 -13.467906 -387.84518 96.783843 250.65762 -378.86462 0 1555300 -378.8657 -378.8657 91.858182 79.46155 125.69824 70.414761 -378.8657 0 1555400 -378.86579 -378.86579 -1.8731821 -5.5675186 2.2379239 -2.2899516 -378.86579 0 1555500 -378.8658 -378.8658 -0.68528928 -0.59015304 -2.0049004 0.53918564 -378.8658 0 1555600 -378.8658 -378.8658 -0.23257055 0.086478593 -0.50782924 -0.27636101 -378.8658 0 1555635 -378.8658 -378.8658 0.017125112 -0.064728374 0.022060661 0.09404305 -378.8658 0 Loop time of 4.5473 on 1 procs for 458 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 = -378.855779525 -378.865796175 -378.865796175 Force two-norm initial, final = 1.84598 0.000103362 Force max component initial, final = 1.74821 8.30086e-05 Final line search alpha, max atom move = 1 8.30086e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4348 | 3.4348 | 3.4348 | 0.0 | 75.53 Neigh | 0.5852 | 0.5852 | 0.5852 | 0.0 | 12.87 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 2.54 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.02 Other | | 0.4105 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 134 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 : 1555635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555635 -378.68801 -378.68801 385.1171 -392.99071 -187.32246 1735.6645 -378.68801 0 1555700 -378.69622 -378.69622 -11.19131 47.282597 1.3501216 -82.206649 -378.69622 0 1555800 -378.69648 -378.69648 5.9974861 9.3748386 -11.558532 20.176152 -378.69648 0 1555900 -378.69649 -378.69649 0.70156065 -0.6280323 1.6332666 1.0994476 -378.69649 0 1556000 -378.69649 -378.69649 0.0044915816 -0.0069925267 0.027556836 -0.0070895647 -378.69649 0 1556035 -378.69649 -378.69649 -0.00067857866 -0.003904602 0.003833308 -0.0019644419 -378.69649 0 Loop time of 4.18038 on 1 procs for 400 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 = -378.688014121 -378.696487245 -378.696487245 Force two-norm initial, final = 1.65001 1.303e-05 Force max component initial, final = 1.53295 3.45046e-06 Final line search alpha, max atom move = 1 3.45046e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8522 | 2.8522 | 2.8522 | 0.0 | 68.23 Neigh | 0.81798 | 0.81798 | 0.81798 | 0.0 | 19.57 Comm | 0.16675 | 0.16675 | 0.16675 | 0.0 | 3.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.02 Other | | 0.3424 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556035 -378.53154 -378.53154 340.81522 -462.87017 -103.62834 1588.9442 -378.53154 0 1556100 -378.53875 -378.53875 7.7198383 100.62681 -38.45335 -39.013948 -378.53875 0 1556200 -378.53897 -378.53897 25.761058 32.46379 3.5972952 41.222088 -378.53897 0 1556300 -378.53898 -378.53898 1.267656 0.90936 3.0353593 -0.14175148 -378.53898 0 1556400 -378.53899 -378.53899 -0.29347128 -0.047695033 -1.9566053 1.1238865 -378.53899 0 1556500 -378.53899 -378.53899 -0.0068618406 0.12805624 0.10817385 -0.25681561 -378.53899 0 1556600 -378.53899 -378.53899 0.097346044 -0.37010824 0.13234203 0.52980434 -378.53899 0 1556700 -378.53899 -378.53899 -0.1298999 -0.1320926 -0.3551818 0.097574711 -378.53899 0 1556800 -378.53899 -378.53899 0.00059009894 0.024534189 0.0078091939 -0.030573086 -378.53899 0 1556900 -378.53899 -378.53899 8.0614519e-07 2.0869959e-05 -2.3637159e-05 5.1856357e-06 -378.53899 0 1556938 -378.53899 -378.53899 -2.1069492e-07 -8.8466424e-09 -3.0483458e-07 -3.1840353e-07 -378.53899 0 Loop time of 8.33795 on 1 procs for 903 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 = -378.531542413 -378.538986075 -378.538986075 Force two-norm initial, final = 1.52963 4.01375e-10 Force max component initial, final = 1.40385 2.81279e-10 Final line search alpha, max atom move = 1 2.81279e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6142 | 6.6142 | 6.6142 | 0.0 | 79.33 Neigh | 0.62501 | 0.62501 | 0.62501 | 0.0 | 7.50 Comm | 0.35714 | 0.35714 | 0.35714 | 0.0 | 4.28 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.02 Other | | 0.7393 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 158 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 : 1556938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556938 -378.39305 -378.39305 424.93765 -345.7268 56.290177 1564.2496 -378.39305 0 1557000 -378.39914 -378.39914 -43.961132 -117.75888 -84.383798 70.259286 -378.39914 0 1557100 -378.39937 -378.39937 -15.816728 -14.420866 -14.637433 -18.391886 -378.39937 0 1557200 -378.39938 -378.39938 3.2390192 3.4610268 1.7900642 4.4659664 -378.39938 0 1557300 -378.39938 -378.39938 -0.0004653641 -0.0097307581 -0.0078652469 0.016199913 -378.39938 0 1557400 -378.39938 -378.39938 -0.0035700168 -0.0035941988 -0.0015978936 -0.005517958 -378.39938 0 1557462 -378.39938 -378.39938 -1.4122504e-06 -2.7290697e-06 -5.2197286e-06 3.7120472e-06 -378.39938 0 Loop time of 5.00093 on 1 procs for 524 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 = -378.393046357 -378.399380931 -378.399380931 Force two-norm initial, final = 1.47325 7.30261e-09 Force max component initial, final = 1.38253 4.6146e-09 Final line search alpha, max atom move = 1 4.6146e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8403 | 3.8403 | 3.8403 | 0.0 | 76.79 Neigh | 0.56602 | 0.56602 | 0.56602 | 0.0 | 11.32 Comm | 0.21615 | 0.21615 | 0.21615 | 0.0 | 4.32 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.02 Other | | 0.3772 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 128 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 : 1557462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557462 -378.27743 -378.27743 354.70969 -214.97042 -33.491338 1312.5908 -378.27743 0 1557500 -378.28159 -378.28159 35.002628 12.618217 -28.445954 120.83562 -378.28159 0 1557600 -378.28196 -378.28196 -5.552893 -5.4296547 -17.981196 6.7521719 -378.28196 0 1557700 -378.28197 -378.28197 -4.639566 -5.0102622 2.5867862 -11.495222 -378.28197 0 1557800 -378.28197 -378.28197 -0.17984789 0.69187851 -2.4994547 1.2680325 -378.28197 0 1557900 -378.28197 -378.28197 -0.063580653 -0.015975962 -0.13032687 -0.044439129 -378.28197 0 1558000 -378.28197 -378.28197 0.0004309181 0.00014305763 0.00086204518 0.00028765149 -378.28197 0 Loop time of 5.20721 on 1 procs for 538 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 = -378.27743363 -378.281973747 -378.281973747 Force two-norm initial, final = 1.22583 8.79646e-07 Force max component initial, final = 1.16055 7.62407e-07 Final line search alpha, max atom move = 1 7.62407e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8049 | 3.8049 | 3.8049 | 0.0 | 73.07 Neigh | 0.62359 | 0.62359 | 0.62359 | 0.0 | 11.98 Comm | 0.26243 | 0.26243 | 0.26243 | 0.0 | 5.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.02 Other | | 0.515 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 148 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 : 1558000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558000 -378.18418 -378.18418 237.6256 -326.42357 -24.390936 1063.6913 -378.18418 0 1558100 -378.18707 -378.18707 24.058376 24.063674 3.7383022 44.373152 -378.18707 0 1558200 -378.18712 -378.18712 -2.673422 -2.627882 -3.6512371 -1.7411468 -378.18712 0 1558300 -378.18712 -378.18712 0.24654709 0.33189035 0.45775058 -0.049999652 -378.18712 0 1558400 -378.18712 -378.18712 0.030199985 -0.14571957 0.089923121 0.1463964 -378.18712 0 1558500 -378.18712 -378.18712 0.0085683608 0.006696588 0.0076271794 0.011381315 -378.18712 0 1558600 -378.18712 -378.18712 0.002049842 0.0031459704 0.003049888 -4.6332438e-05 -378.18712 0 1558700 -378.18712 -378.18712 1.1456496e-05 4.1949917e-05 -2.5118691e-06 -5.0685611e-06 -378.18712 0 1558800 -378.18712 -378.18712 4.8949745e-08 2.6217735e-07 -1.5652269e-07 4.1194572e-08 -378.18712 0 1558900 -378.18712 -378.18712 5.3995207e-09 5.4127812e-09 7.2041994e-09 3.5815815e-09 -378.18712 0 1558946 -378.18712 -378.18712 3.3678673e-09 5.0605071e-09 4.2450148e-09 7.9808004e-10 -378.18712 0 Loop time of 8.65801 on 1 procs for 946 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 = -378.18418383 -378.187120036 -378.187120036 Force two-norm initial, final = 1.02181 6.21955e-12 Force max component initial, final = 0.940793 4.47753e-12 Final line search alpha, max atom move = 1 4.47753e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6986 | 6.6986 | 6.6986 | 0.0 | 77.37 Neigh | 0.78132 | 0.78132 | 0.78132 | 0.0 | 9.02 Comm | 0.34298 | 0.34298 | 0.34298 | 0.0 | 3.96 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.018293 | 0.018293 | 0.018293 | 0.0 | 0.21 Other | | 0.8164 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558946 -378.11409 -378.11409 190.17296 -242.11161 -6.9623362 819.59284 -378.11409 0 1559000 -378.11586 -378.11586 -40.146412 -72.884253 -47.795967 0.24098472 -378.11586 0 1559100 -378.11596 -378.11596 26.204765 25.253242 23.985628 29.375425 -378.11596 0 1559200 -378.11597 -378.11597 -0.32821103 0.65398618 0.68345006 -2.3220693 -378.11597 0 1559300 -378.11597 -378.11597 0.74256505 0.48849941 1.015073 0.7241228 -378.11597 0 1559400 -378.11597 -378.11597 -0.056055695 -0.39209546 -0.20873929 0.43266766 -378.11597 0 1559500 -378.11597 -378.11597 -0.004762585 -0.012532996 -0.024819326 0.023064567 -378.11597 0 1559600 -378.11597 -378.11597 -0.030368652 -0.13505424 -0.036149926 0.080098214 -378.11597 0 1559700 -378.11597 -378.11597 -0.016462125 -0.036057035 -0.032159649 0.018830307 -378.11597 0 1559800 -378.11597 -378.11597 -2.812778e-05 -2.8870495e-05 -3.5683133e-05 -1.9829713e-05 -378.11597 0 1559868 -378.11597 -378.11597 -1.2572262e-06 -6.2940164e-06 6.8623246e-06 -4.3399869e-06 -378.11597 0 Loop time of 8.70138 on 1 procs for 922 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 = -378.114086526 -378.115969659 -378.115969659 Force two-norm initial, final = 0.784248 9.15041e-09 Force max component initial, final = 0.725082 6.07221e-09 Final line search alpha, max atom move = 1 6.07221e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0143 | 7.0143 | 7.0143 | 0.0 | 80.61 Neigh | 0.89692 | 0.89692 | 0.89692 | 0.0 | 10.31 Comm | 0.22756 | 0.22756 | 0.22756 | 0.0 | 2.62 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 0.03 Other | | 0.5601 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 186 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559868 -378.06823 -378.06823 93.739865 -183.91166 -35.361096 500.49235 -378.06823 0 1559900 -378.0689 -378.0689 14.990096 98.105177 -11.290457 -41.844433 -378.0689 0 1560000 -378.06902 -378.06902 -1.5901428 -3.6048333 1.1536761 -2.3192711 -378.06902 0 1560100 -378.06903 -378.06903 -4.9994277 -9.0270295 -1.579422 -4.3918315 -378.06903 0 1560200 -378.06903 -378.06903 -0.33409339 -0.16764923 -0.33071449 -0.50391644 -378.06903 0 1560300 -378.06903 -378.06903 0.00015774339 0.00163055 -0.0021741802 0.0010168603 -378.06903 0 1560400 -378.06903 -378.06903 4.3319811e-07 -5.0934563e-07 3.211058e-06 -1.4021181e-06 -378.06903 0 1560500 -378.06903 -378.06903 1.6744568e-09 -2.7838299e-08 -2.2045143e-08 5.4906813e-08 -378.06903 0 1560600 -378.06903 -378.06903 -1.2927313e-09 -9.4938793e-10 -6.6659883e-10 -2.262207e-09 -378.06903 0 1560633 -378.06903 -378.06903 6.5687571e-10 -6.8707343e-10 7.3074319e-11 2.5846262e-09 -378.06903 0 Loop time of 6.76621 on 1 procs for 765 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.068226722 -378.069032241 -378.069032241 Force two-norm initial, final = 0.491636 3.83578e-12 Force max component initial, final = 0.442887 2.28703e-12 Final line search alpha, max atom move = 1 2.28703e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5745 | 5.5745 | 5.5745 | 0.0 | 82.39 Neigh | 0.42802 | 0.42802 | 0.42802 | 0.0 | 6.33 Comm | 0.29736 | 0.29736 | 0.29736 | 0.0 | 4.39 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.017937 | 0.017937 | 0.017937 | 0.0 | 0.27 Other | | 0.448 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 1560633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560633 -378.0461 -378.0461 45.367716 -85.213155 -20.278483 241.59479 -378.0461 0 1560700 -378.04627 -378.04627 2.9046854 1.6939925 2.0304903 4.9895735 -378.04627 0 1560800 -378.04627 -378.04627 0.93684077 1.9889224 -0.26064904 1.082249 -378.04627 0 1560900 -378.04627 -378.04627 -0.21423289 -0.11227515 -0.36172866 -0.16869485 -378.04627 0 1561000 -378.04627 -378.04627 -0.083198531 -0.20642288 -0.16252846 0.11935575 -378.04627 0 1561100 -378.04627 -378.04627 0.042029991 -0.14956809 -0.025509001 0.30116706 -378.04627 0 1561200 -378.04627 -378.04627 -0.011502978 -0.01785427 -0.020269238 0.0036145721 -378.04627 0 1561300 -378.04627 -378.04627 0.0045499822 -7.5993834e-05 -0.0005768848 0.014302825 -378.04627 0 1561400 -378.04627 -378.04627 7.9486589e-05 0.00013479531 1.7482861e-05 8.6181592e-05 -378.04627 0 1561416 -378.04627 -378.04627 5.0564288e-06 3.8574356e-06 8.3172999e-06 2.994551e-06 -378.04627 0 Loop time of 6.82342 on 1 procs for 783 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.046101404 -378.046272618 -378.046272618 Force two-norm initial, final = 0.236986 1.04994e-08 Force max component initial, final = 0.213822 7.36147e-09 Final line search alpha, max atom move = 1 7.36147e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8037 | 5.8037 | 5.8037 | 0.0 | 85.06 Neigh | 0.2581 | 0.2581 | 0.2581 | 0.0 | 3.78 Comm | 0.2446 | 0.2446 | 0.2446 | 0.0 | 3.58 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.03 Other | | 0.5149 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561416 -378.04813 -378.04813 20.002893 11.264103 0.20297031 48.541606 -378.04813 0 1561500 -378.04816 -378.04816 -2.2581631 2.5149986 -2.9972531 -6.2922349 -378.04816 0 1561600 -378.04816 -378.04816 0.37013048 0.37745854 2.0084218 -1.2754888 -378.04816 0 1561700 -378.04816 -378.04816 -0.058492443 -0.084233528 -0.095118582 0.0038747832 -378.04816 0 1561800 -378.04816 -378.04816 -0.001985453 0.0014739224 -0.013825278 0.0063949965 -378.04816 0 1561801 -378.04816 -378.04816 0.044877998 0.12255782 0.071895411 -0.059819238 -378.04816 0 Loop time of 3.30221 on 1 procs for 385 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 = -378.048128585 -378.048163945 -378.048163945 Force two-norm initial, final = 0.0492986 0.000139677 Force max component initial, final = 0.0429636 0.000108476 Final line search alpha, max atom move = 1 0.000108476 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6987 | 2.6987 | 2.6987 | 0.0 | 81.72 Neigh | 0.12643 | 0.12643 | 0.12643 | 0.0 | 3.83 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 4.12 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.03 Other | | 0.3401 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 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 : 1561801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561801 -378.07426 -378.07426 -75.212538 106.16221 11.980599 -343.78042 -378.07426 0 1561900 -378.07458 -378.07458 -3.8017319 -15.501748 -7.3075327 11.404085 -378.07458 0 1562000 -378.07459 -378.07459 -1.0632182 -1.3078763 -0.090629192 -1.7911491 -378.07459 0 1562100 -378.07459 -378.07459 1.1288663 1.365943 2.307769 -0.28711302 -378.07459 0 1562200 -378.07459 -378.07459 -0.078800007 0.062315263 0.065456442 -0.36417173 -378.07459 0 1562300 -378.07459 -378.07459 -0.061996522 0.10579745 0.068759253 -0.36054627 -378.07459 0 1562400 -378.07459 -378.07459 -0.0010059775 0.0078920263 0.0080711251 -0.018981084 -378.07459 0 1562500 -378.07459 -378.07459 0.00093451035 0.0041193884 0.005820203 -0.0071360604 -378.07459 0 1562600 -378.07459 -378.07459 -5.2335422e-09 -1.4210542e-08 1.2876323e-08 -1.4366407e-08 -378.07459 0 1562700 -378.07459 -378.07459 -4.4854671e-09 -1.1619029e-08 5.3871684e-09 -7.2245409e-09 -378.07459 0 1562784 -378.07459 -378.07459 2.9739015e-10 3.4187917e-09 -1.5535302e-10 -2.3712682e-09 -378.07459 0 Loop time of 8.5268 on 1 procs for 983 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 = -378.074255171 -378.07459328 -378.07459328 Force two-norm initial, final = 0.327521 4.1664e-12 Force max component initial, final = 0.30428 3.0255e-12 Final line search alpha, max atom move = 1 3.0255e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1308 | 7.1308 | 7.1308 | 0.0 | 83.63 Neigh | 0.40972 | 0.40972 | 0.40972 | 0.0 | 4.81 Comm | 0.27718 | 0.27718 | 0.27718 | 0.0 | 3.25 Output | 0.033721 | 0.033721 | 0.033721 | 0.0 | 0.40 Modify | 0.018396 | 0.018396 | 0.018396 | 0.0 | 0.22 Other | | 0.6569 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562784 -378.12462 -378.12462 -75.180638 207.30611 26.779058 -459.62708 -378.12462 0 1562800 -378.12522 -378.12522 -10.777208 -33.939024 -11.893897 13.501297 -378.12522 0 1562900 -378.12534 -378.12534 1.8670074 1.1367911 -9.7972905 14.261522 -378.12534 0 1563000 -378.12535 -378.12535 2.2475084 3.3943876 -1.0614838 4.4096214 -378.12535 0 1563100 -378.12535 -378.12535 -1.0698855 -1.1015763 -1.241633 -0.86644717 -378.12535 0 1563200 -378.12535 -378.12535 0.090124453 0.09336493 0.28595023 -0.1089418 -378.12535 0 1563300 -378.12535 -378.12535 -0.42509426 -0.056863503 -0.26141194 -0.95700732 -378.12535 0 1563400 -378.12535 -378.12535 -0.001103105 0.0016687689 -0.0048187485 -0.00015933524 -378.12535 0 1563500 -378.12535 -378.12535 9.5868295e-08 -3.2427195e-06 -2.2469516e-06 5.777276e-06 -378.12535 0 1563590 -378.12535 -378.12535 3.5288958e-08 5.006215e-08 2.5751762e-08 3.005296e-08 -378.12535 0 Loop time of 7.02915 on 1 procs for 806 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 = -378.124617569 -378.1253513 -378.1253513 Force two-norm initial, final = 0.466964 6.73332e-11 Force max component initial, final = 0.406769 4.42977e-11 Final line search alpha, max atom move = 1 4.42977e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8969 | 5.8969 | 5.8969 | 0.0 | 83.89 Neigh | 0.24311 | 0.24311 | 0.24311 | 0.0 | 3.46 Comm | 0.22679 | 0.22679 | 0.22679 | 0.0 | 3.23 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.03 Other | | 0.6603 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563590 -378.19942 -378.19942 -242.16365 138.27356 27.955179 -892.71968 -378.19942 0 1563600 -378.2008 -378.2008 29.447281 242.09733 -368.24061 214.48512 -378.2008 0 1563700 -378.20138 -378.20138 20.766184 20.091232 -1.7810395 43.98836 -378.20138 0 1563800 -378.20146 -378.20146 -4.8795853 -3.5065902 -7.7317459 -3.4004197 -378.20146 0 1563900 -378.20146 -378.20146 -0.060413579 -0.23428649 -0.30038399 0.35342974 -378.20146 0 1564000 -378.20146 -378.20146 0.064206206 0.040257523 0.19573633 -0.043375235 -378.20146 0 1564100 -378.20146 -378.20146 0.0016467028 -0.044143871 0.039358532 0.0097254475 -378.20146 0 1564113 -378.20146 -378.20146 -0.051603777 0.074996938 -0.14725244 -0.082555829 -378.20146 0 Loop time of 4.89961 on 1 procs for 523 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 = -378.199422571 -378.201457325 -378.201457325 Force two-norm initial, final = 0.827704 0.000174095 Force max component initial, final = 0.789985 0.000130279 Final line search alpha, max atom move = 1 0.000130279 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7888 | 3.7888 | 3.7888 | 0.0 | 77.33 Neigh | 0.48433 | 0.48433 | 0.48433 | 0.0 | 9.89 Comm | 0.18135 | 0.18135 | 0.18135 | 0.0 | 3.70 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.02 Other | | 0.4436 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 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 : 1564113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564113 -378.29927 -378.29927 -290.06049 204.77926 46.475877 -1121.4366 -378.29927 0 1564200 -378.30237 -378.30237 36.566537 8.87236 29.056984 71.770266 -378.30237 0 1564300 -378.30249 -378.30249 -40.564745 -42.911834 -25.358136 -53.424266 -378.30249 0 1564400 -378.30253 -378.30253 1.3705909 5.5477466 2.1346321 -3.5706061 -378.30253 0 1564500 -378.30254 -378.30254 -1.5309391 -6.5391871 5.8006937 -3.8543238 -378.30254 0 1564600 -378.30254 -378.30254 1.4704118 1.2296027 -0.36221849 3.5438513 -378.30254 0 1564700 -378.30254 -378.30254 0.087611799 0.072747499 0.088181704 0.10190619 -378.30254 0 1564800 -378.30254 -378.30254 0.054281971 0.094473131 0.063460289 0.0049124941 -378.30254 0 1564900 -378.30254 -378.30254 0.073718724 -0.039156408 0.24354525 0.016767335 -378.30254 0 1565000 -378.30254 -378.30254 -0.0096340163 -0.037644744 0.038063807 -0.029321112 -378.30254 0 1565100 -378.30254 -378.30254 -0.028269224 -0.037864783 -0.024744805 -0.022198085 -378.30254 0 1565200 -378.30254 -378.30254 -0.00053370199 0.0032986847 0.0040681412 -0.0089679319 -378.30254 0 1565236 -378.30254 -378.30254 -7.941141e-06 -0.0001111849 -0.00013959869 0.00022696016 -378.30254 0 Loop time of 10.4965 on 1 procs for 1123 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 = -378.299267022 -378.302540455 -378.302540455 Force two-norm initial, final = 1.04544 6.12277e-07 Force max component initial, final = 0.992147 2.00804e-07 Final line search alpha, max atom move = 1 2.00804e-07 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1911 | 8.1911 | 8.1911 | 0.0 | 78.04 Neigh | 0.96786 | 0.96786 | 0.96786 | 0.0 | 9.22 Comm | 0.4192 | 0.4192 | 0.4192 | 0.0 | 3.99 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.18 Other | | 0.8992 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 238 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565236 -378.42245 -378.42245 -262.35278 227.57746 76.981444 -1091.6173 -378.42245 0 1565300 -378.42635 -378.42635 -38.592867 -51.624275 -30.796546 -33.357781 -378.42635 0 1565400 -378.42656 -378.42656 -22.426825 -36.215992 -34.285824 3.221341 -378.42656 0 1565500 -378.42658 -378.42658 -0.9940243 -8.5113686 2.9288073 2.6004884 -378.42658 0 1565600 -378.42659 -378.42659 5.3440956 4.8264212 9.1611481 2.0447174 -378.42659 0 1565700 -378.42659 -378.42659 0.28929596 0.43890505 0.0044412943 0.42454153 -378.42659 0 1565800 -378.42659 -378.42659 -0.074437797 -0.020019881 -0.17261177 -0.030681745 -378.42659 0 1565900 -378.42659 -378.42659 -0.0006144587 -0.00037084199 0.0014506219 -0.002923156 -378.42659 0 1566000 -378.42659 -378.42659 3.9856879e-06 2.6204752e-05 -1.0217841e-05 -4.0298466e-06 -378.42659 0 1566100 -378.42659 -378.42659 -1.0363525e-08 1.9535841e-08 -2.1385425e-08 -2.9240992e-08 -378.42659 0 1566190 -378.42659 -378.42659 2.9805366e-09 -3.708311e-10 -1.3844897e-09 1.0696931e-08 -378.42659 0 Loop time of 9.70858 on 1 procs for 954 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 = -378.4224505 -378.426585826 -378.426585826 Force two-norm initial, final = 1.03923 1.19748e-11 Force max component initial, final = 0.965452 9.46114e-12 Final line search alpha, max atom move = 1 9.46114e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9006 | 6.9006 | 6.9006 | 0.0 | 71.08 Neigh | 1.3997 | 1.3997 | 1.3997 | 0.0 | 14.42 Comm | 0.46558 | 0.46558 | 0.46558 | 0.0 | 4.80 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.02 Other | | 0.9402 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 312 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566190 -378.56592 -378.56592 -276.32789 350.20638 69.126751 -1248.3168 -378.56592 0 1566200 -378.56961 -378.56961 -190.11954 -194.71464 -341.85344 -33.790529 -378.56961 0 1566300 -378.5713 -378.5713 30.320579 8.8028047 1.6779134 80.481018 -378.5713 0 1566400 -378.57142 -378.57142 13.224429 7.6760757 8.7975611 23.19965 -378.57142 0 1566500 -378.57145 -378.57145 -0.75335583 -0.98563327 -0.66545743 -0.60897678 -378.57145 0 1566600 -378.57146 -378.57146 0.44432135 -0.14153719 0.68770633 0.78679491 -378.57146 0 1566700 -378.57146 -378.57146 0.1765451 -0.51678899 0.35399303 0.69243126 -378.57146 0 1566800 -378.57146 -378.57146 0.1316704 -0.10019499 0.17566443 0.31954177 -378.57146 0 1566900 -378.57146 -378.57146 0.070770366 0.33122978 0.23996073 -0.35887941 -378.57146 0 1567000 -378.57146 -378.57146 0.00099867206 0.001334636 0.0019366003 -0.00027522009 -378.57146 0 1567100 -378.57146 -378.57146 6.4736558e-07 7.3052132e-07 7.4516821e-07 4.664072e-07 -378.57146 0 1567178 -378.57146 -378.57146 4.4823233e-08 1.0787042e-08 6.2579764e-08 6.1102894e-08 -378.57146 0 Loop time of 9.74006 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.565922891 -378.571455815 -378.571455815 Force two-norm initial, final = 1.20477 7.91958e-11 Force max component initial, final = 1.1037 5.53146e-11 Final line search alpha, max atom move = 1 5.53146e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1333 | 7.1333 | 7.1333 | 0.0 | 73.24 Neigh | 1.5381 | 1.5381 | 1.5381 | 0.0 | 15.79 Comm | 0.43508 | 0.43508 | 0.43508 | 0.0 | 4.47 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0021954 | 0.0021954 | 0.0021954 | 0.0 | 0.02 Other | | 0.631 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 367 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567178 -378.72585 -378.72585 -255.84372 425.56761 104.70374 -1297.8025 -378.72585 0 1567200 -378.73144 -378.73144 168.84082 184.97406 205.54571 116.0027 -378.73144 0 1567300 -378.73249 -378.73249 6.2604214 0.54045922 17.44073 0.80007547 -378.73249 0 1567400 -378.73253 -378.73253 -0.76487111 -0.61488941 -0.49101149 -1.1887124 -378.73253 0 1567500 -378.73253 -378.73253 0.23261087 0.25176352 -0.12262448 0.56869356 -378.73253 0 1567600 -378.73253 -378.73253 -0.01914919 0.069735957 -0.17542836 0.048244831 -378.73253 0 1567672 -378.73253 -378.73253 -0.00040259496 -0.0039234496 0.0012272095 0.0014884552 -378.73253 0 Loop time of 4.59557 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.72584634 -378.732527586 -378.732527586 Force two-norm initial, final = 1.27546 4.77862e-06 Force max component initial, final = 1.14706 3.46589e-06 Final line search alpha, max atom move = 1 3.46589e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4925 | 3.4925 | 3.4925 | 0.0 | 76.00 Neigh | 0.51538 | 0.51538 | 0.51538 | 0.0 | 11.21 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 2.26 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.02 Other | | 0.4824 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 122 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 : 1567672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567672 -378.89634 -378.89634 -294.00587 428.60372 181.32878 -1491.9501 -378.89634 0 1567700 -378.9031 -378.9031 427.05741 608.70795 321.00389 351.46038 -378.9031 0 1567800 -378.90394 -378.90394 34.66351 24.099309 27.130586 52.760634 -378.90394 0 1567900 -378.90404 -378.90404 -6.315501 -7.2821815 -8.3039015 -3.3604199 -378.90404 0 1568000 -378.90405 -378.90405 -10.066887 -11.394973 -18.841871 0.036183299 -378.90405 0 1568100 -378.90405 -378.90405 -0.04061431 0.35672778 -0.015304152 -0.46326656 -378.90405 0 1568200 -378.90405 -378.90405 0.21541469 0.26209433 0.41696371 -0.032813977 -378.90405 0 1568300 -378.90405 -378.90405 -0.021194166 -0.046661332 0.0054957206 -0.022416888 -378.90405 0 1568397 -378.90405 -378.90405 0.00288935 0.0069823164 0.0085841649 -0.0068984314 -378.90405 0 Loop time of 6.97527 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.896337632 -378.904054072 -378.904054072 Force two-norm initial, final = 1.4461 1.15579e-05 Force max component initial, final = 1.31823 7.5822e-06 Final line search alpha, max atom move = 1 7.5822e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3493 | 5.3493 | 5.3493 | 0.0 | 76.69 Neigh | 0.98029 | 0.98029 | 0.98029 | 0.0 | 14.05 Comm | 0.21695 | 0.21695 | 0.21695 | 0.0 | 3.11 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.03 Other | | 0.4267 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 214 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568397 -379.07177 -379.07177 -273.53795 369.86799 192.42554 -1382.9074 -379.07177 0 1568400 -379.07297 -379.07297 -220.29116 66.856272 221.00483 -948.73458 -379.07297 0 1568500 -379.0796 -379.0796 -8.0485988 -3.1016512 -0.59568719 -20.448458 -379.0796 0 1568600 -379.07967 -379.07967 -25.617205 -18.772529 -16.768207 -41.31088 -379.07967 0 1568700 -379.07967 -379.07967 -3.7915442 -9.7589529 -4.1750291 2.5593493 -379.07967 0 1568800 -379.07967 -379.07967 0.0029215613 0.15548531 -0.19918935 0.052468721 -379.07967 0 1568900 -379.07967 -379.07967 0.046977495 0.061218899 0.067984228 0.011729357 -379.07967 0 1568913 -379.07967 -379.07967 -0.015482128 -0.005906615 -0.029745941 -0.010793828 -379.07967 0 Loop time of 5.00443 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.071766938 -379.07967274 -379.07967274 Force two-norm initial, final = 1.34781 3.83016e-05 Force max component initial, final = 1.22146 2.62645e-05 Final line search alpha, max atom move = 1 2.62645e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6085 | 3.6085 | 3.6085 | 0.0 | 72.11 Neigh | 0.70591 | 0.70591 | 0.70591 | 0.0 | 14.11 Comm | 0.177 | 0.177 | 0.177 | 0.0 | 3.54 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.02 Other | | 0.5116 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 158 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 : 1568913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568913 -379.24431 -379.24431 -240.12857 308.98114 290.5517 -1319.9186 -379.24431 0 1569000 -379.25141 -379.25141 17.362067 9.798601 -6.9137614 49.201362 -379.25141 0 1569100 -379.25171 -379.25171 0.76986461 1.3251684 10.220785 -9.23636 -379.25171 0 1569200 -379.25171 -379.25171 3.3874268 2.9032288 3.2628606 3.996191 -379.25171 0 1569300 -379.25171 -379.25171 -0.20795096 -0.361834 -0.059520969 -0.20249791 -379.25171 0 1569400 -379.25171 -379.25171 -0.023202354 -0.025063684 -0.083966487 0.039423109 -379.25171 0 1569442 -379.25171 -379.25171 -0.087532705 -0.061919921 -0.11860575 -0.082072441 -379.25171 0 Loop time of 5.43726 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.24431423 -379.251712017 -379.251712017 Force two-norm initial, final = 1.29508 0.000141652 Force max component initial, final = 1.1654 0.000104687 Final line search alpha, max atom move = 1 0.000104687 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8199 | 3.8199 | 3.8199 | 0.0 | 70.25 Neigh | 1.011 | 1.011 | 1.011 | 0.0 | 18.59 Comm | 0.19046 | 0.19046 | 0.19046 | 0.0 | 3.50 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.02 Other | | 0.4145 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 237 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569442 -379.40387 -379.40387 -212.4035 192.6592 357.08816 -1186.9579 -379.40387 0 1569500 -379.40994 -379.40994 71.487618 211.90727 39.307062 -36.751477 -379.40994 0 1569600 -379.41018 -379.41018 16.050128 7.3348415 -10.707258 51.5228 -379.41018 0 1569700 -379.41028 -379.41028 -4.000422 -10.984494 -1.7242235 0.7074512 -379.41028 0 1569800 -379.41029 -379.41029 4.9656265 0.77717514 5.8116569 8.3080473 -379.41029 0 1569900 -379.41029 -379.41029 -0.23086264 -0.10508941 -0.30383374 -0.28366476 -379.41029 0 1570000 -379.41029 -379.41029 -0.065599152 -0.13589772 0.23316187 -0.2940616 -379.41029 0 1570100 -379.41029 -379.41029 -0.028512505 0.0083284576 -0.0042741079 -0.089591865 -379.41029 0 1570200 -379.41029 -379.41029 0.02732426 0.019983511 0.0087457546 0.053243513 -379.41029 0 1570300 -379.41029 -379.41029 -0.00013993835 -6.1041367e-06 0.00017543041 -0.00058914134 -379.41029 0 1570400 -379.41029 -379.41029 6.3698139e-07 7.2832513e-07 -2.578123e-06 3.760742e-06 -379.41029 0 1570500 -379.41029 -379.41029 -6.6574667e-09 9.0805687e-09 -1.499294e-08 -1.4060029e-08 -379.41029 0 1570502 -379.41029 -379.41029 4.2703761e-09 -8.8214237e-09 2.1747082e-08 -1.1452954e-10 -379.41029 0 Loop time of 9.65906 on 1 procs for 1060 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.403868684 -379.410286273 -379.410286273 Force two-norm initial, final = 1.1741 2.40687e-11 Force max component initial, final = 1.04771 1.91879e-11 Final line search alpha, max atom move = 1 1.91879e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6918 | 7.6918 | 7.6918 | 0.0 | 79.63 Neigh | 0.90185 | 0.90185 | 0.90185 | 0.0 | 9.34 Comm | 0.33403 | 0.33403 | 0.33403 | 0.0 | 3.46 Output | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.17 Modify | 0.018506 | 0.018506 | 0.018506 | 0.0 | 0.19 Other | | 0.6962 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 215 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570502 -379.54166 -379.54166 -98.182932 61.330411 438.81096 -794.69017 -379.54166 0 1570600 -379.5456 -379.5456 -39.05638 -10.732714 -7.449795 -98.98663 -379.5456 0 1570700 -379.54569 -379.54569 39.895038 39.693478 38.76755 41.224087 -379.54569 0 1570800 -379.54572 -379.54572 -1.0718281 -0.30883126 -1.2681636 -1.6384895 -379.54572 0 1570900 -379.54572 -379.54572 -3.2721612 -4.493496 -5.5832679 0.26028024 -379.54572 0 1571000 -379.54572 -379.54572 0.65440207 0.57923159 0.3532193 1.0307553 -379.54572 0 1571100 -379.54572 -379.54572 0.29471357 -0.085283199 -0.14486652 1.1142904 -379.54572 0 1571200 -379.54572 -379.54572 0.45312798 -0.0015159092 -0.040008136 1.400908 -379.54572 0 1571300 -379.54572 -379.54572 0.35004044 0.4802606 0.4950811 0.074779635 -379.54572 0 1571400 -379.54572 -379.54572 0.35692068 0.4900654 0.51807867 0.062617962 -379.54572 0 1571500 -379.54572 -379.54572 0.21258066 0.22975522 0.226215 0.18177175 -379.54572 0 1571600 -379.54572 -379.54572 -2.3117276e-05 0.0019647289 -0.0018683062 -0.0001657745 -379.54572 0 1571700 -379.54572 -379.54572 -7.3620996e-06 -6.7326837e-06 -6.6941765e-06 -8.6594387e-06 -379.54572 0 1571800 -379.54572 -379.54572 3.8388648e-09 1.0881614e-08 -9.4037318e-09 1.0038712e-08 -379.54572 0 1571900 -379.54572 -379.54572 1.7559724e-09 7.0143739e-09 7.0543482e-09 -8.800805e-09 -379.54572 0 1571903 -379.54572 -379.54572 1.4691991e-09 -3.1981778e-09 8.5408283e-09 -9.350533e-10 -379.54572 0 Loop time of 12.7229 on 1 procs for 1401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.541663252 -379.545717653 -379.545717653 Force two-norm initial, final = 0.868715 8.74515e-12 Force max component initial, final = 0.701245 7.53418e-12 Final line search alpha, max atom move = 1 7.53418e-12 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9707 | 9.9707 | 9.9707 | 0.0 | 78.37 Neigh | 1.1248 | 1.1248 | 1.1248 | 0.0 | 8.84 Comm | 0.62848 | 0.62848 | 0.62848 | 0.0 | 4.94 Output | 0.016846 | 0.016846 | 0.016846 | 0.0 | 0.13 Modify | 0.0030506 | 0.0030506 | 0.0030506 | 0.0 | 0.02 Other | | 0.979 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 282 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571903 -379.64752 -379.64752 -112.01006 -116.68166 497.91497 -717.26349 -379.64752 0 1572000 -379.6502 -379.6502 38.441537 21.647645 13.440417 80.23655 -379.6502 0 1572100 -379.65027 -379.65027 0.40329584 3.5713573 -1.1933775 -1.1680923 -379.65027 0 1572200 -379.65028 -379.65028 -2.7656855 0.16948014 -5.6588446 -2.8076921 -379.65028 0 1572300 -379.65028 -379.65028 -0.17869398 -0.23865281 -0.53018848 0.23275935 -379.65028 0 1572400 -379.65028 -379.65028 -0.13647329 -0.1058049 0.014957496 -0.31857248 -379.65028 0 1572500 -379.65028 -379.65028 0.00016304202 -0.0013581251 -0.0014009608 0.003248212 -379.65028 0 1572533 -379.65028 -379.65028 0.0042296276 0.0040483818 0.0069961922 0.0016443089 -379.65028 0 Loop time of 6.17465 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.647520161 -379.650280253 -379.650280253 Force two-norm initial, final = 0.820671 7.2952e-06 Force max component initial, final = 0.632829 6.17063e-06 Final line search alpha, max atom move = 1 6.17063e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4117 | 4.4117 | 4.4117 | 0.0 | 71.45 Neigh | 0.92125 | 0.92125 | 0.92125 | 0.0 | 14.92 Comm | 0.2474 | 0.2474 | 0.2474 | 0.0 | 4.01 Output | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.27 Modify | 0.017668 | 0.017668 | 0.017668 | 0.0 | 0.29 Other | | 0.5602 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 212 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572533 -379.71754 -379.71754 -94.222701 -171.05699 440.52842 -552.13953 -379.71754 0 1572600 -379.71887 -379.71887 70.885596 24.315776 47.53406 140.80695 -379.71887 0 1572700 -379.71893 -379.71893 1.5813385 5.4329255 1.119086 -1.8079958 -379.71893 0 1572800 -379.71894 -379.71894 -3.207285 -2.9965731 -0.62798254 -5.9972994 -379.71894 0 1572900 -379.71894 -379.71894 -0.19836323 -0.056241263 0.16768256 -0.70653098 -379.71894 0 1573000 -379.71894 -379.71894 0.17353883 0.13334253 0.21765967 0.16961429 -379.71894 0 1573100 -379.71894 -379.71894 0.0032018853 0.043946827 0.090350186 -0.12469136 -379.71894 0 1573200 -379.71894 -379.71894 -0.052450307 -0.038631477 -0.064083338 -0.054636106 -379.71894 0 1573300 -379.71894 -379.71894 -0.00028410122 -0.013328784 0.010099978 0.002376502 -379.71894 0 1573400 -379.71894 -379.71894 -6.590968e-08 2.043485e-06 -1.1754224e-05 9.5130098e-06 -379.71894 0 1573500 -379.71894 -379.71894 9.7200922e-08 2.0753135e-07 3.3153135e-08 5.0918285e-08 -379.71894 0 1573600 -379.71894 -379.71894 -4.1032719e-09 7.6407679e-10 -1.083172e-10 -1.2965575e-08 -379.71894 0 1573640 -379.71894 -379.71894 3.3103619e-09 4.2651413e-09 -1.7625773e-09 7.4285218e-09 -379.71894 0 Loop time of 9.8255 on 1 procs for 1107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.717535339 -379.718936863 -379.718936863 Force two-norm initial, final = 0.666291 1.32524e-11 Force max component initial, final = 0.487097 6.55424e-12 Final line search alpha, max atom move = 1 6.55424e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8422 | 7.8422 | 7.8422 | 0.0 | 79.82 Neigh | 0.82523 | 0.82523 | 0.82523 | 0.0 | 8.40 Comm | 0.4275 | 0.4275 | 0.4275 | 0.0 | 4.35 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.02 Other | | 0.7276 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 175 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 : 1573640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573640 -379.75248 -379.75248 108.40243 -181.5006 549.05836 -42.350478 -379.75248 0 1573700 -379.75274 -379.75274 -4.2209333 1.6655251 -2.1690415 -12.159284 -379.75274 0 1573800 -379.75275 -379.75275 1.8363596 1.4977886 -0.52797598 4.5392662 -379.75275 0 1573900 -379.75275 -379.75275 1.0541451 3.8254637 1.0638628 -1.7268911 -379.75275 0 1574000 -379.75275 -379.75275 -0.12184137 -0.13286711 -0.4138199 0.18116289 -379.75275 0 1574100 -379.75275 -379.75275 -0.039332268 -0.067299087 -0.007259384 -0.043438333 -379.75275 0 1574200 -379.75275 -379.75275 -0.0018041241 3.5871606e-05 -0.0025804395 -0.0028678043 -379.75275 0 1574300 -379.75275 -379.75275 -0.0002806995 -0.00023532955 -0.0013793677 0.00077259872 -379.75275 0 1574400 -379.75275 -379.75275 -1.7965737e-07 5.3430496e-06 -8.9011526e-06 3.0191309e-06 -379.75275 0 1574500 -379.75275 -379.75275 -1.1170066e-08 -1.1322803e-08 -1.065864e-08 -1.1528756e-08 -379.75275 0 1574501 -379.75275 -379.75275 4.2056047e-09 4.1325645e-09 7.2952397e-09 1.1890098e-09 -379.75275 0 Loop time of 7.13152 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.752480778 -379.752752455 -379.752752455 Force two-norm initial, final = 0.517677 1.31343e-11 Force max component initial, final = 0.484334 6.43407e-12 Final line search alpha, max atom move = 1 6.43407e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9576 | 5.9576 | 5.9576 | 0.0 | 83.54 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 1.77 Comm | 0.25811 | 0.25811 | 0.25811 | 0.0 | 3.62 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.018077 | 0.018077 | 0.018077 | 0.0 | 0.25 Other | | 0.7708 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574501 -379.75663 -379.75663 15.864078 -485.88594 556.59167 -23.113493 -379.75663 0 1574600 -379.75678 -379.75678 0.40979033 0.094908756 -0.11243565 1.2468979 -379.75678 0 1574700 -379.75678 -379.75678 -0.034044077 -0.17497695 -0.52362216 0.59646688 -379.75678 0 1574800 -379.75678 -379.75678 0.13461248 0.028084225 0.049018365 0.32673486 -379.75678 0 1574900 -379.75678 -379.75678 -0.0034599158 -0.0036308776 -0.0032310872 -0.0035177828 -379.75678 0 1575000 -379.75678 -379.75678 -1.6909655e-07 6.278999e-06 8.0274842e-07 -7.5890371e-06 -379.75678 0 1575100 -379.75678 -379.75678 1.1971025e-09 -4.8412758e-09 -1.5437906e-08 2.3870489e-08 -379.75678 0 1575200 -379.75678 -379.75678 -8.6947348e-09 -1.8133934e-08 6.9035937e-10 -8.6406296e-09 -379.75678 0 1575291 -379.75678 -379.75678 -4.0372215e-09 -6.7955518e-09 -3.3950987e-09 -1.921014e-09 -379.75678 0 Loop time of 6.41569 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.756631515 -379.756776997 -379.756776997 Force two-norm initial, final = 0.652292 7.22393e-12 Force max component initial, final = 0.491018 5.99674e-12 Final line search alpha, max atom move = 1 5.99674e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6947 | 5.6947 | 5.6947 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 2.41 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.03 Other | | 0.5644 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1575291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575291 -379.73525 -379.73525 -153.16088 -780.88649 432.94072 -111.53688 -379.73525 0 1575300 -379.7355 -379.7355 9.479937 2.343846 25.744759 0.3512061 -379.7355 0 1575400 -379.73552 -379.73552 0.052367516 2.2116086 -0.34845149 -1.7060545 -379.73552 0 1575500 -379.73552 -379.73552 -0.22243143 -0.2301677 -0.41534669 -0.021779912 -379.73552 0 1575600 -379.73552 -379.73552 -0.013866695 0.045088681 -0.0081742682 -0.078514498 -379.73552 0 1575696 -379.73552 -379.73552 -0.00030329868 0.00065229834 0.00011108738 -0.0016732818 -379.73552 0 Loop time of 3.38304 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.735254531 -379.735516089 -379.735516089 Force two-norm initial, final = 0.7954 1.74842e-06 Force max component initial, final = 0.688897 1.47603e-06 Final line search alpha, max atom move = 1 1.47603e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7265 | 2.7265 | 2.7265 | 0.0 | 80.59 Neigh | 0.093103 | 0.093103 | 0.093103 | 0.0 | 2.75 Comm | 0.16842 | 0.16842 | 0.16842 | 0.0 | 4.98 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.03 Other | | 0.3939 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1575696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575696 -379.75108 -379.75108 164.73265 38.29158 295.72944 160.17692 -379.75108 0 1575700 -379.75113 -379.75113 -76.009236 -88.0794 -129.45156 -10.496746 -379.75113 0 1575800 -379.75117 -379.75117 -1.4764715 -5.9451633 -7.8618423 9.3775912 -379.75117 0 1575900 -379.75117 -379.75117 0.33776861 -0.24571847 0.11792069 1.1411036 -379.75117 0 1576000 -379.75117 -379.75117 0.75789667 0.91067931 0.65047739 0.71253331 -379.75117 0 1576100 -379.75117 -379.75117 -0.00057072709 -0.0019844986 0.00077412301 -0.00050180566 -379.75117 0 1576184 -379.75117 -379.75117 2.370977e-07 -1.385867e-05 -8.3413794e-06 2.2911342e-05 -379.75117 0 Loop time of 4.18063 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.751079825 -379.751172714 -379.751172714 Force two-norm initial, final = 0.300493 4.29884e-08 Force max component initial, final = 0.260862 2.02121e-08 Final line search alpha, max atom move = 1 2.02121e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5186 | 3.5186 | 3.5186 | 0.0 | 84.17 Neigh | 0.16873 | 0.16873 | 0.16873 | 0.0 | 4.04 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 3.40 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.017261 | 0.017261 | 0.017261 | 0.0 | 0.41 Other | | 0.3335 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1576184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576184 -379.71389 -379.71389 -242.88758 -856.13147 349.15628 -221.68755 -379.71389 0 1576200 -379.71427 -379.71427 0.10521326 -14.726736 -14.895847 29.938223 -379.71427 0 1576300 -379.71439 -379.71439 2.0007187 -5.4691585 3.7957612 7.6755533 -379.71439 0 1576400 -379.71441 -379.71441 0.34337326 1.4631437 1.7175807 -2.1506046 -379.71441 0 1576500 -379.71441 -379.71441 -0.032224353 0.033342582 0.0040279942 -0.13404363 -379.71441 0 1576600 -379.71441 -379.71441 -0.00044903669 0.00070464771 5.3850574e-05 -0.0021056084 -379.71441 0 1576700 -379.71441 -379.71441 -2.2055456e-05 -7.5079457e-05 -8.6279222e-05 9.5192312e-05 -379.71441 0 1576800 -379.71441 -379.71441 -1.6586902e-07 -1.3277237e-07 2.6991128e-07 -6.3474597e-07 -379.71441 0 1576815 -379.71441 -379.71441 9.958072e-08 2.8504627e-07 2.4369955e-07 -2.3000366e-07 -379.71441 0 Loop time of 5.51983 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.713889886 -379.714407342 -379.714407342 Force two-norm initial, final = 0.842618 5.41689e-10 Force max component initial, final = 0.75531 2.51535e-10 Final line search alpha, max atom move = 1 2.51535e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7049 | 4.7049 | 4.7049 | 0.0 | 85.24 Neigh | 0.26106 | 0.26106 | 0.26106 | 0.0 | 4.73 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 3.34 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.02 Other | | 0.3676 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1576815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576815 -379.66687 -379.66687 -82.154539 -732.73509 372.84036 113.43111 -379.66687 0 1576900 -379.66749 -379.66749 -11.460413 -10.742712 -10.754719 -12.88381 -379.66749 0 1577000 -379.6675 -379.6675 2.443401 2.846226 -0.017135975 4.5011128 -379.6675 0 1577100 -379.6675 -379.6675 -0.42011573 -0.71811993 -0.14229404 -0.39993323 -379.6675 0 1577200 -379.6675 -379.6675 -0.23980577 -0.052620485 -0.26373648 -0.40306036 -379.6675 0 1577300 -379.6675 -379.6675 -0.12137852 -0.081890212 -0.16857279 -0.11367258 -379.6675 0 1577400 -379.6675 -379.6675 -0.0032908127 -0.095821441 0.048387048 0.037561955 -379.6675 0 1577500 -379.6675 -379.6675 0.030105435 0.028504917 0.03120089 0.030610498 -379.6675 0 1577534 -379.6675 -379.6675 0.05635422 0.071329628 0.045898439 0.051834593 -379.6675 0 Loop time of 6.24407 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 = -379.666869495 -379.667497882 -379.667497882 Force two-norm initial, final = 0.741065 8.81016e-05 Force max component initial, final = 0.646329 6.29402e-05 Final line search alpha, max atom move = 1 6.29402e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1243 | 5.1243 | 5.1243 | 0.0 | 82.07 Neigh | 0.30338 | 0.30338 | 0.30338 | 0.0 | 4.86 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 3.35 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.03 Other | | 0.6052 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1577534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577534 -379.61762 -379.61762 -77.080526 -631.43922 354.60396 45.593682 -379.61762 0 1577600 -379.61822 -379.61822 -1.5403237 -6.5502038 11.090701 -9.1614683 -379.61822 0 1577700 -379.61825 -379.61825 0.21698957 -6.8091716 7.523791 -0.063650687 -379.61825 0 1577800 -379.61826 -379.61826 0.18220113 -0.10590724 0.48723554 0.16527509 -379.61826 0 1577900 -379.61826 -379.61826 0.030843205 -0.05728673 0.011180548 0.1386358 -379.61826 0 1578000 -379.61826 -379.61826 0.049210429 0.16781887 0.0031484132 -0.023335999 -379.61826 0 1578100 -379.61826 -379.61826 -0.036745755 0.0020474407 -0.030392244 -0.081892463 -379.61826 0 1578200 -379.61826 -379.61826 -0.010150507 -0.018462108 -0.0085138981 -0.0034755168 -379.61826 0 1578285 -379.61826 -379.61826 2.3900808e-06 0.00025716566 -0.00062498412 0.0003749887 -379.61826 0 Loop time of 6.46584 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.617624168 -379.618259853 -379.618259853 Force two-norm initial, final = 0.651192 9.15516e-07 Force max component initial, final = 0.556974 5.51124e-07 Final line search alpha, max atom move = 1 5.51124e-07 Iterations, force evaluations = 751 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3164 | 5.3164 | 5.3164 | 0.0 | 82.22 Neigh | 0.26724 | 0.26724 | 0.26724 | 0.0 | 4.13 Comm | 0.19022 | 0.19022 | 0.19022 | 0.0 | 2.94 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.02 Other | | 0.6901 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1578285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578285 -379.57277 -379.57277 58.031411 -427.39781 220.71338 380.77866 -379.57277 0 1578300 -379.57321 -379.57321 -13.131346 106.24558 -135.50312 -10.136498 -379.57321 0 1578400 -379.57339 -379.57339 0.70820827 1.3084311 -1.4000067 2.2162005 -379.57339 0 1578500 -379.57339 -379.57339 1.1150437 1.9753686 1.3628974 0.0068650822 -379.57339 0 1578600 -379.57339 -379.57339 0.1393323 0.32534746 0.43160106 -0.33895161 -379.57339 0 1578700 -379.57339 -379.57339 -0.027443217 -0.072711657 -0.056356258 0.046738265 -379.57339 0 1578800 -379.57339 -379.57339 -0.053552503 -0.038803225 -0.087656739 -0.034197543 -379.57339 0 1578887 -379.57339 -379.57339 -0.0004647529 -0.0026826688 -0.00540593 0.0066943401 -379.57339 0 Loop time of 5.35455 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.572771841 -379.573392558 -379.573392558 Force two-norm initial, final = 0.553744 1.10164e-05 Force max component initial, final = 0.376981 5.90432e-06 Final line search alpha, max atom move = 1 5.90432e-06 Iterations, force evaluations = 602 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3567 | 4.3567 | 4.3567 | 0.0 | 81.36 Neigh | 0.33947 | 0.33947 | 0.33947 | 0.0 | 6.34 Comm | 0.24866 | 0.24866 | 0.24866 | 0.0 | 4.64 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.40 Other | | 0.3879 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1578887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578887 -379.5382 -379.5382 39.529323 -300.69867 122.76563 296.52101 -379.5382 0 1578900 -379.53843 -379.53843 -61.175555 -116.00983 45.342153 -112.85899 -379.53843 0 1579000 -379.53857 -379.53857 -9.4304915 -17.332282 -4.6071504 -6.3520417 -379.53857 0 1579100 -379.53857 -379.53857 -0.44997755 -0.50886197 -0.81052119 -0.030549497 -379.53857 0 1579200 -379.53857 -379.53857 0.35356654 0.39598591 0.23564676 0.42906695 -379.53857 0 1579300 -379.53857 -379.53857 -0.00017070884 -0.0034121394 0.001167872 0.0017321409 -379.53857 0 1579400 -379.53857 -379.53857 6.0877428e-05 0.00045291762 -0.00029738059 2.709525e-05 -379.53857 0 1579500 -379.53857 -379.53857 -2.2795395e-06 -2.1853558e-06 -1.9819676e-06 -2.6712951e-06 -379.53857 0 1579600 -379.53857 -379.53857 1.0332543e-10 -7.5988256e-09 1.4490299e-08 -6.5814968e-09 -379.53857 0 1579637 -379.53857 -379.53857 1.6481144e-09 -2.8065208e-09 3.2538955e-09 4.4969686e-09 -379.53857 0 Loop time of 6.38618 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538200979 -379.538573445 -379.538573445 Force two-norm initial, final = 0.398649 7.47611e-12 Force max component initial, final = 0.265249 3.96666e-12 Final line search alpha, max atom move = 1 3.96666e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1785 | 5.1785 | 5.1785 | 0.0 | 81.09 Neigh | 0.25223 | 0.25223 | 0.25223 | 0.0 | 3.95 Comm | 0.19342 | 0.19342 | 0.19342 | 0.0 | 3.03 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.60 Other | | 0.7234 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579637 -379.51661 -379.51661 -55.09413 -301.29836 19.772165 116.2438 -379.51661 0 1579700 -379.51674 -379.51674 10.323631 2.8349818 15.654794 12.481117 -379.51674 0 1579800 -379.51674 -379.51674 2.4814467 1.8105372 4.4793912 1.1544117 -379.51674 0 1579900 -379.51674 -379.51674 2.1559181 5.0170161 0.16722633 1.2835118 -379.51674 0 1580000 -379.51674 -379.51674 0.032136088 0.085558221 0.062804097 -0.051954054 -379.51674 0 1580100 -379.51674 -379.51674 -0.25360226 -0.24876147 -0.31578766 -0.19625763 -379.51674 0 1580200 -379.51674 -379.51674 -0.0034706428 -0.0048139165 -0.0036222293 -0.0019757826 -379.51674 0 1580300 -379.51674 -379.51674 1.2785676e-05 4.0125182e-05 -1.5554318e-05 1.3786164e-05 -379.51674 0 1580400 -379.51674 -379.51674 -4.6253233e-11 8.5791343e-10 8.9129607e-09 -9.9096338e-09 -379.51674 0 1580491 -379.51674 -379.51674 -3.56901e-09 -8.7617652e-09 -1.3525838e-08 1.1580573e-08 -379.51674 0 Loop time of 7.12069 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.516614969 -379.516742914 -379.516742914 Force two-norm initial, final = 0.29014 1.82284e-11 Force max component initial, final = 0.265796 1.1931e-11 Final line search alpha, max atom move = 1 1.1931e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1203 | 6.1203 | 6.1203 | 0.0 | 85.95 Neigh | 0.11642 | 0.11642 | 0.11642 | 0.0 | 1.63 Comm | 0.20458 | 0.20458 | 0.20458 | 0.0 | 2.87 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 0.03 Other | | 0.6772 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1580491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580491 -379.51085 -379.51085 -37.443522 -146.58444 42.888867 -8.6349919 -379.51085 0 1580500 -379.51086 -379.51086 -1.6353078 -1.7169357 -2.2519713 -0.93701635 -379.51086 0 1580600 -379.51086 -379.51086 0.99190056 0.57742348 1.3366605 1.0616177 -379.51086 0 1580700 -379.51086 -379.51086 -0.054537552 -0.14995058 -0.055558255 0.041896176 -379.51086 0 1580800 -379.51086 -379.51086 0.0020977829 0.0036350343 0.0022016857 0.00045662862 -379.51086 0 1580900 -379.51086 -379.51086 1.7181589e-06 -1.1308276e-06 4.2241734e-06 2.061131e-06 -379.51086 0 1580924 -379.51086 -379.51086 -7.2045577e-08 1.4564466e-08 -2.0670965e-07 -2.3991549e-08 -379.51086 0 Loop time of 3.61456 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 = -379.510853345 -379.510864086 -379.510864086 Force two-norm initial, final = 0.135926 1.87611e-10 Force max component initial, final = 0.129312 1.8234e-10 Final line search alpha, max atom move = 1 1.8234e-10 Iterations, force evaluations = 433 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9207 | 2.9207 | 2.9207 | 0.0 | 80.80 Neigh | 0.037697 | 0.037697 | 0.037697 | 0.0 | 1.04 Comm | 0.17398 | 0.17398 | 0.17398 | 0.0 | 4.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.03 Other | | 0.481 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 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 : 1580924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580924 -379.52178 -379.52178 -69.009701 94.673896 -148.24684 -153.45616 -379.52178 0 1581000 -379.52185 -379.52185 -2.711906 -4.5708582 -4.0077563 0.4428964 -379.52185 0 1581100 -379.52185 -379.52185 -1.0005556 -0.91002744 -1.3846774 -0.70696199 -379.52185 0 1581200 -379.52185 -379.52185 0.30253198 0.54100322 0.065439911 0.30115282 -379.52185 0 1581300 -379.52185 -379.52185 -2.9695585e-05 5.604176e-05 -6.7534983e-05 -7.7593531e-05 -379.52185 0 1581400 -379.52185 -379.52185 -4.5430303e-07 -1.6297292e-06 6.290713e-06 -6.0238929e-06 -379.52185 0 1581428 -379.52185 -379.52185 -4.1042008e-08 -5.0655435e-08 -8.4809479e-09 -6.3989641e-08 -379.52185 0 Loop time of 4.39017 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 = -379.5217767 -379.521852006 -379.521852006 Force two-norm initial, final = 0.208639 8.88818e-11 Force max component initial, final = 0.13537 5.64477e-11 Final line search alpha, max atom move = 1 5.64477e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6857 | 3.6857 | 3.6857 | 0.0 | 83.95 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 4.16 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 3.37 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.03 Other | | 0.3728 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1581428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581428 -379.54753 -379.54753 -95.37853 252.13464 -253.12669 -285.14354 -379.54753 0 1581500 -379.54778 -379.54778 -2.9822595 -1.7649153 -1.5874573 -5.5944059 -379.54778 0 1581600 -379.54778 -379.54778 0.16441999 -0.62657501 -0.61605817 1.7358931 -379.54778 0 1581700 -379.54778 -379.54778 -0.3787112 -0.084853558 0.32816669 -1.3794467 -379.54778 0 1581800 -379.54778 -379.54778 0.1234204 0.1486823 0.29843859 -0.076859689 -379.54778 0 1581900 -379.54778 -379.54778 -0.053480448 -0.1304741 -0.09180948 0.061842232 -379.54778 0 1582000 -379.54778 -379.54778 -0.084683068 -0.12560314 -0.1283499 -9.6163891e-05 -379.54778 0 1582100 -379.54778 -379.54778 -0.083951847 -0.12429935 -0.11105605 -0.016500138 -379.54778 0 1582200 -379.54778 -379.54778 0.013671882 0.01746949 0.015370547 0.008175607 -379.54778 0 1582206 -379.54778 -379.54778 0.0092558817 0.023468431 0.025534261 -0.021235047 -379.54778 0 Loop time of 6.56438 on 1 procs for 778 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547532705 -379.547784464 -379.547784464 Force two-norm initial, final = 0.409083 3.77778e-05 Force max component initial, final = 0.251524 2.25245e-05 Final line search alpha, max atom move = 1 2.25245e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2981 | 5.2981 | 5.2981 | 0.0 | 80.71 Neigh | 0.17856 | 0.17856 | 0.17856 | 0.0 | 2.72 Comm | 0.37206 | 0.37206 | 0.37206 | 0.0 | 5.67 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.03 Other | | 0.7137 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 1582206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582206 -379.5859 -379.5859 -93.60324 333.79843 -268.67294 -345.93521 -379.5859 0 1582300 -379.58635 -379.58635 11.648212 10.558791 14.878595 9.5072493 -379.58635 0 1582400 -379.58635 -379.58635 -1.4324828 -2.1181521 -1.3832535 -0.79604268 -379.58635 0 1582500 -379.58635 -379.58635 0.28153475 -0.43431245 0.64802923 0.63088748 -379.58635 0 1582600 -379.58635 -379.58635 0.18537336 0.1873436 0.5092786 -0.1405021 -379.58635 0 1582647 -379.58635 -379.58635 -0.11554444 -0.093873001 -0.089818127 -0.1629422 -379.58635 0 Loop time of 3.93692 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.585898903 -379.5863506 -379.5863506 Force two-norm initial, final = 0.495969 0.000185354 Force max component initial, final = 0.305125 0.000143727 Final line search alpha, max atom move = 1 0.000143727 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2208 | 3.2208 | 3.2208 | 0.0 | 81.81 Neigh | 0.20645 | 0.20645 | 0.20645 | 0.0 | 5.24 Comm | 0.20638 | 0.20638 | 0.20638 | 0.0 | 5.24 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.017191 | 0.017191 | 0.017191 | 0.0 | 0.44 Other | | 0.2859 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 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 : 1582647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582647 -379.6337 -379.6337 -110.54556 451.9149 -362.46131 -421.09027 -379.6337 0 1582700 -379.63435 -379.63435 13.687494 3.6443658 3.5482511 33.869865 -379.63435 0 1582800 -379.63439 -379.63439 2.8018264 5.2120858 3.1593319 0.034061524 -379.63439 0 1582900 -379.63439 -379.63439 -0.36753621 -0.53015981 -0.32948768 -0.24296114 -379.63439 0 1583000 -379.63439 -379.63439 0.26532924 0.4756272 -0.1835693 0.50392981 -379.63439 0 1583080 -379.63439 -379.63439 0.041534214 0.17440372 -0.040150697 -0.0096503771 -379.63439 0 Loop time of 4.06521 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 = -379.633696308 -379.634392936 -379.634392936 Force two-norm initial, final = 0.643533 0.000171837 Force max component initial, final = 0.398573 0.000153768 Final line search alpha, max atom move = 1 0.000153768 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.235 | 3.235 | 3.235 | 0.0 | 79.58 Neigh | 0.46494 | 0.46494 | 0.46494 | 0.0 | 11.44 Comm | 0.13579 | 0.13579 | 0.13579 | 0.0 | 3.34 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.017175 | 0.017175 | 0.017175 | 0.0 | 0.42 Other | | 0.2121 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 107 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 : 1583080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583080 -379.68443 -379.68443 -89.934724 616.40819 -446.94041 -439.27195 -379.68443 0 1583100 -379.68513 -379.68513 -18.411613 -23.110902 -27.306016 -4.8179191 -379.68513 0 1583200 -379.68526 -379.68526 0.7069847 -2.3284302 0.68930486 3.7600794 -379.68526 0 1583300 -379.68526 -379.68526 0.25596057 0.051358455 -0.25149573 0.96801897 -379.68526 0 1583400 -379.68526 -379.68526 -0.30171914 0.10661964 0.17359693 -1.185374 -379.68526 0 1583500 -379.68526 -379.68526 0.23915608 0.28719252 0.14429086 0.28598487 -379.68526 0 1583600 -379.68526 -379.68526 -0.00026543562 0.00019541843 -0.00016427655 -0.00082744873 -379.68526 0 1583700 -379.68526 -379.68526 -1.9436054e-05 -7.1048573e-05 -5.6003567e-05 6.8743978e-05 -379.68526 0 1583800 -379.68526 -379.68526 2.8685322e-08 1.3561712e-07 1.8267355e-09 -5.138789e-08 -379.68526 0 1583814 -379.68526 -379.68526 2.1490148e-08 1.4413818e-07 2.1698857e-07 -2.9665631e-07 -379.68526 0 Loop time of 6.41094 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.684430519 -379.685259978 -379.685259978 Force two-norm initial, final = 0.786026 7.16351e-10 Force max component initial, final = 0.543604 2.61643e-10 Final line search alpha, max atom move = 1 2.61643e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3969 | 5.3969 | 5.3969 | 0.0 | 84.18 Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 6.02 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 1.95 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.03 Other | | 0.501 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 1583814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583814 -379.73099 -379.73099 -127.99638 615.99321 -539.21837 -460.76398 -379.73099 0 1583900 -379.73182 -379.73182 33.49156 19.633145 56.688877 24.152657 -379.73182 0 1584000 -379.73185 -379.73185 0.23927268 0.34561187 1.0798655 -0.7076593 -379.73185 0 1584100 -379.73185 -379.73185 -0.15435054 -0.36024689 -0.28655675 0.18375202 -379.73185 0 1584200 -379.73185 -379.73185 0.0052816634 0.0062695758 -0.021211381 0.030786795 -379.73185 0 1584300 -379.73185 -379.73185 0.0050998879 0.0041060732 0.0058909579 0.0053026325 -379.73185 0 1584346 -379.73185 -379.73185 3.1179538e-05 3.3746127e-05 3.6303549e-05 2.3488936e-05 -379.73185 0 Loop time of 4.85424 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.730988542 -379.731849021 -379.731849021 Force two-norm initial, final = 0.837843 8.16906e-08 Force max component initial, final = 0.543199 3.20192e-08 Final line search alpha, max atom move = 1 3.20192e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9981 | 3.9981 | 3.9981 | 0.0 | 82.36 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 8.35 Comm | 0.13639 | 0.13639 | 0.13639 | 0.0 | 2.81 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.017475 | 0.017475 | 0.017475 | 0.0 | 0.36 Other | | 0.2967 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 1584346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584346 -379.76685 -379.76685 -109.18798 651.18649 -573.45413 -405.29631 -379.76685 0 1584400 -379.76748 -379.76748 -21.381403 -28.604648 -20.185851 -15.353711 -379.76748 0 1584500 -379.76751 -379.76751 -4.4426222 -7.1233846 -7.4334754 1.2289933 -379.76751 0 1584600 -379.76751 -379.76751 0.083595963 3.2000654 -1.6038616 -1.345416 -379.76751 0 1584700 -379.76751 -379.76751 0.0051876125 -0.0059451061 -0.010549045 0.032056988 -379.76751 0 1584800 -379.76751 -379.76751 0.0003849801 -0.0047516039 -0.0017211887 0.0076277329 -379.76751 0 1584824 -379.76751 -379.76751 0.00081276812 -1.7569439e-05 0.0017814702 0.0006744036 -379.76751 0 Loop time of 4.79922 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.766852858 -379.767514306 -379.767514306 Force two-norm initial, final = 0.849995 1.69855e-06 Force max component initial, final = 0.574178 1.57115e-06 Final line search alpha, max atom move = 1 1.57115e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5968 | 3.5968 | 3.5968 | 0.0 | 74.95 Neigh | 0.63318 | 0.63318 | 0.63318 | 0.0 | 13.19 Comm | 0.184 | 0.184 | 0.184 | 0.0 | 3.83 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.3839 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584824 -379.78353 -379.78353 -29.049256 690.60511 -599.53695 -178.21593 -379.78353 0 1584900 -379.78386 -379.78386 -1.7649649 6.087952 6.4649558 -17.847803 -379.78386 0 1585000 -379.78386 -379.78386 -2.4242141 0.36816379 -0.55176762 -7.0890384 -379.78386 0 1585100 -379.78386 -379.78386 1.3298027 0.57234861 1.4520163 1.9650433 -379.78386 0 1585200 -379.78386 -379.78386 1.1374142 4.3955614 4.3065772 -5.2898961 -379.78386 0 1585300 -379.78386 -379.78386 -0.14586054 -0.24899784 -0.066551834 -0.12203195 -379.78386 0 1585348 -379.78386 -379.78386 0.059743727 0.15983605 -0.030967584 0.050362714 -379.78386 0 Loop time of 4.63256 on 1 procs for 524 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 = -379.783532862 -379.783863859 -379.783863859 Force two-norm initial, final = 0.822803 0.000150408 Force max component initial, final = 0.608885 0.000140864 Final line search alpha, max atom move = 1 0.000140864 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7887 | 3.7887 | 3.7887 | 0.0 | 81.79 Neigh | 0.32508 | 0.32508 | 0.32508 | 0.0 | 7.02 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 2.79 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.3881 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1585348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585348 -379.77051 -379.77051 0.54780937 499.18477 -645.76417 148.22283 -379.77051 0 1585400 -379.77077 -379.77077 0.16930621 0.88598422 -0.84999097 0.47192538 -379.77077 0 1585500 -379.77077 -379.77077 -0.37387615 1.0072108 -4.3446051 2.2157659 -379.77077 0 1585600 -379.77078 -379.77078 -1.9557404 -1.3519627 -0.87071647 -3.6445419 -379.77078 0 1585700 -379.77078 -379.77078 0.8517693 0.76389673 1.5321734 0.25923776 -379.77078 0 1585800 -379.77078 -379.77078 0.068553765 0.13176996 -0.016346917 0.09023825 -379.77078 0 1585900 -379.77078 -379.77078 -9.9041965e-06 6.3182045e-05 2.3828776e-05 -0.00011672341 -379.77078 0 1586000 -379.77078 -379.77078 -3.9577432e-06 2.3256146e-05 -1.2173966e-05 -2.295541e-05 -379.77078 0 1586096 -379.77078 -379.77078 -1.3845521e-08 -8.0993977e-09 -3.6836241e-08 3.399075e-09 -379.77078 0 Loop time of 6.40167 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.770513094 -379.770775339 -379.770775339 Force two-norm initial, final = 0.732542 4.7378e-10 Force max component initial, final = 0.569337 1.10193e-10 Final line search alpha, max atom move = 1 1.10193e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6347 | 5.6347 | 5.6347 | 0.0 | 88.02 Neigh | 0.11965 | 0.11965 | 0.11965 | 0.0 | 1.87 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 1.92 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0018184 | 0.0018184 | 0.0018184 | 0.0 | 0.03 Other | | 0.522 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 1586096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586096 -379.72366 -379.72366 106.49422 472.14152 -615.39494 462.73609 -379.72366 0 1586100 -379.72416 -379.72416 -24.844058 235.33754 114.95096 -424.82067 -379.72416 0 1586200 -379.72461 -379.72461 3.6155607 13.848935 -19.683928 16.681675 -379.72461 0 1586300 -379.72462 -379.72462 -0.37672209 2.0643088 -0.83884345 -2.3556316 -379.72462 0 1586400 -379.72462 -379.72462 -1.0519728 -1.016366 -1.2707743 -0.86877811 -379.72462 0 1586500 -379.72462 -379.72462 -1.4336891 -2.3740555 -0.2279003 -1.6991113 -379.72462 0 1586600 -379.72462 -379.72462 -0.0063251069 0.019152112 0.019707791 -0.057835223 -379.72462 0 1586647 -379.72462 -379.72462 -6.447628e-07 -9.9426529e-05 -0.00096679887 0.0010642911 -379.72462 0 Loop time of 5.00796 on 1 procs for 551 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 = -379.723660798 -379.724615558 -379.724615558 Force two-norm initial, final = 0.806829 3.58513e-06 Force max component initial, final = 0.542562 9.38262e-07 Final line search alpha, max atom move = 1 9.38262e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0779 | 4.0779 | 4.0779 | 0.0 | 81.43 Neigh | 0.4299 | 0.4299 | 0.4299 | 0.0 | 8.58 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 2.33 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.03 Other | | 0.3819 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 1586647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586647 -379.64005 -379.64005 197.09438 359.34243 -565.17926 797.11996 -379.64005 0 1586700 -379.6422 -379.6422 -8.880479 -0.087321496 -6.2979704 -20.256145 -379.6422 0 1586800 -379.64227 -379.64227 -5.5263229 -10.449991 -10.37057 4.2415925 -379.64227 0 1586900 -379.64227 -379.64227 -0.24006127 -1.4560181 -0.64135584 1.3771901 -379.64227 0 1587000 -379.64227 -379.64227 0.33928376 3.2231554 -1.0809647 -1.1243394 -379.64227 0 1587020 -379.64227 -379.64227 0.0094219135 0.04543204 0.033601708 -0.050768008 -379.64227 0 Loop time of 3.58713 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.640053524 -379.642269216 -379.642269216 Force two-norm initial, final = 0.945525 0.000119342 Force max component initial, final = 0.70286 4.47583e-05 Final line search alpha, max atom move = 1 4.47583e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6534 | 2.6534 | 2.6534 | 0.0 | 73.97 Neigh | 0.39205 | 0.39205 | 0.39205 | 0.0 | 10.93 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 3.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.02 Other | | 0.4323 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 1587020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587020 -379.5201 -379.5201 219.79301 113.41532 -524.55479 1070.5185 -379.5201 0 1587100 -379.52389 -379.52389 -25.305139 -63.326289 -26.396145 13.807016 -379.52389 0 1587200 -379.52409 -379.52409 -0.39262354 -2.4818897 -3.3500151 4.6540342 -379.52409 0 1587300 -379.52409 -379.52409 -1.8299401 -4.9699783 -0.52046522 0.00062334118 -379.52409 0 1587400 -379.52409 -379.52409 0.68232064 0.07366626 1.1183058 0.85498991 -379.52409 0 1587500 -379.52409 -379.52409 0.00084290189 0.0013561834 0.0035027939 -0.0023302716 -379.52409 0 1587553 -379.52409 -379.52409 -5.3591855e-05 0.00064910249 -0.00049667143 -0.00031320662 -379.52409 0 Loop time of 5.18713 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52010288 -379.524091583 -379.524091583 Force two-norm initial, final = 1.10256 1.20948e-06 Force max component initial, final = 0.944068 5.72519e-07 Final line search alpha, max atom move = 1 5.72519e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0064 | 4.0064 | 4.0064 | 0.0 | 77.24 Neigh | 0.69561 | 0.69561 | 0.69561 | 0.0 | 13.41 Comm | 0.13677 | 0.13677 | 0.13677 | 0.0 | 2.64 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.02 Other | | 0.3468 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587553 -379.36975 -379.36975 281.83816 -62.607969 -452.90116 1361.0236 -379.36975 0 1587600 -379.37549 -379.37549 59.595628 36.867773 -58.478779 200.39789 -379.37549 0 1587700 -379.37584 -379.37584 -17.35007 -23.277767 -37.730978 8.9585352 -379.37584 0 1587800 -379.37587 -379.37587 -0.14039019 0.55805406 0.71883053 -1.6980552 -379.37587 0 1587900 -379.37587 -379.37587 -0.67646718 -0.58945799 0.4528023 -1.8927458 -379.37587 0 1588000 -379.37587 -379.37587 0.020070478 0.079093491 0.048946968 -0.067829026 -379.37587 0 1588100 -379.37587 -379.37587 0.015418145 0.02022819 0.036183843 -0.010157599 -379.37587 0 1588154 -379.37587 -379.37587 0.0066668068 0.00034472908 0.0097764883 0.0098792031 -379.37587 0 Loop time of 5.73687 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.369754585 -379.375866809 -379.375866809 Force two-norm initial, final = 1.32723 1.4062e-05 Force max component initial, final = 1.20046 8.71158e-06 Final line search alpha, max atom move = 1 8.71158e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.541 | 4.541 | 4.541 | 0.0 | 79.15 Neigh | 0.64465 | 0.64465 | 0.64465 | 0.0 | 11.24 Comm | 0.20904 | 0.20904 | 0.20904 | 0.0 | 3.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.02 Other | | 0.3406 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 146 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 : 1588154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588154 -379.19864 -379.19864 375.46088 -218.67387 -293.61975 1638.6763 -379.19864 0 1588200 -379.2062 -379.2062 203.98822 102.11851 242.29657 267.54957 -379.2062 0 1588300 -379.20684 -379.20684 21.444337 49.092051 3.0595338 12.181426 -379.20684 0 1588400 -379.20685 -379.20685 1.2924917 0.8929367 2.715086 0.26945237 -379.20685 0 1588500 -379.20685 -379.20685 -0.5422331 -1.8458201 -1.1262909 1.3454117 -379.20685 0 1588600 -379.20685 -379.20685 0.099449112 0.5223435 0.22350297 -0.44749914 -379.20685 0 1588700 -379.20685 -379.20685 0.44874289 0.73569214 0.36744562 0.2430909 -379.20685 0 1588800 -379.20685 -379.20685 -0.10885894 0.059073877 0.028669809 -0.41432049 -379.20685 0 1588900 -379.20685 -379.20685 -0.051793869 0.011315585 -0.087240255 -0.079456936 -379.20685 0 1589000 -379.20685 -379.20685 0.0027761289 -0.0069588135 0.019592113 -0.0043049125 -379.20685 0 1589100 -379.20685 -379.20685 -0.015777831 0.00869121 -0.031753875 -0.024270827 -379.20685 0 1589200 -379.20685 -379.20685 -6.4575242e-06 2.1322567e-05 -1.8815232e-05 -2.1879907e-05 -379.20685 0 1589300 -379.20685 -379.20685 -1.4968778e-08 1.4912092e-08 6.6704771e-08 -1.265232e-07 -379.20685 0 1589321 -379.20685 -379.20685 -2.848602e-08 -3.8712708e-08 -2.0649161e-08 -2.6096192e-08 -379.20685 0 Loop time of 10.4799 on 1 procs for 1167 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.198635997 -379.206853919 -379.206853919 Force two-norm initial, final = 1.5511 6.07493e-11 Force max component initial, final = 1.44568 3.41701e-11 Final line search alpha, max atom move = 1 3.41701e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5028 | 8.5028 | 8.5028 | 0.0 | 81.13 Neigh | 0.73788 | 0.73788 | 0.73788 | 0.0 | 7.04 Comm | 0.49634 | 0.49634 | 0.49634 | 0.0 | 4.74 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.03 Other | | 0.7397 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 165 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 : 1589321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589321 -379.01831 -379.01831 471.42291 -320.36153 -223.3745 1958.0047 -379.01831 0 1589400 -379.02796 -379.02796 60.314242 29.096784 77.28298 74.562962 -379.02796 0 1589500 -379.02828 -379.02828 53.953456 57.702573 66.916639 37.241157 -379.02828 0 1589600 -379.02835 -379.02835 -3.5945765 3.3637277 -5.0235352 -9.123922 -379.02835 0 1589700 -379.02835 -379.02835 -1.1321304 -2.4345538 -0.4849103 -0.47692722 -379.02835 0 1589800 -379.02835 -379.02835 0.023764271 -0.036024315 -0.11367083 0.22098796 -379.02835 0 1589900 -379.02835 -379.02835 -0.056012142 -0.021658499 -0.066059027 -0.080318899 -379.02835 0 1590000 -379.02835 -379.02835 0.03903119 -0.026067648 0.082507208 0.060654011 -379.02835 0 1590100 -379.02835 -379.02835 -1.0684613e-05 -0.00039728063 0.00026441018 0.00010081661 -379.02835 0 1590200 -379.02835 -379.02835 -9.6005934e-08 -1.5551173e-07 -5.0327472e-08 -8.2178602e-08 -379.02835 0 1590260 -379.02835 -379.02835 -6.0776095e-09 -1.8054043e-08 6.4683982e-09 -6.6471833e-09 -379.02835 0 Loop time of 8.65944 on 1 procs for 939 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 = -379.018305543 -379.028354164 -379.028354164 Force two-norm initial, final = 1.83094 2.90057e-11 Force max component initial, final = 1.72793 1.59425e-11 Final line search alpha, max atom move = 1 1.59425e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.981 | 6.981 | 6.981 | 0.0 | 80.62 Neigh | 0.89643 | 0.89643 | 0.89643 | 0.0 | 10.35 Comm | 0.24212 | 0.24212 | 0.24212 | 0.0 | 2.80 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.02 Other | | 0.5374 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590260 -378.84011 -378.84011 497.79732 -302.93571 -201.58413 1997.9118 -378.84011 0 1590300 -378.84967 -378.84967 40.140819 38.988061 89.538615 -8.1042197 -378.84967 0 1590400 -378.85025 -378.85025 -37.559468 -43.558141 -40.836287 -28.283976 -378.85025 0 1590500 -378.8503 -378.8503 13.878642 14.533714 10.182571 16.919642 -378.8503 0 1590600 -378.85031 -378.85031 2.580951 -0.45631829 3.4283278 4.7708436 -378.85031 0 1590700 -378.85031 -378.85031 0.50320624 -0.14048199 1.4464673 0.20363339 -378.85031 0 1590791 -378.85031 -378.85031 -0.025187308 -0.036045699 0.001007447 -0.040523671 -378.85031 0 Loop time of 5.04379 on 1 procs for 531 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 = -378.840106212 -378.850305768 -378.850305768 Force two-norm initial, final = 1.86233 6.87829e-05 Force max component initial, final = 1.76384 3.57699e-05 Final line search alpha, max atom move = 1 3.57699e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7407 | 3.7407 | 3.7407 | 0.0 | 74.16 Neigh | 0.55472 | 0.55472 | 0.55472 | 0.0 | 11.00 Comm | 0.304 | 0.304 | 0.304 | 0.0 | 6.03 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.02 Other | | 0.443 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 132 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 : 1590791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590791 -378.67209 -378.67209 433.46075 -347.60524 -110.97505 1758.9625 -378.67209 0 1590800 -378.67905 -378.67905 29.170132 64.710408 14.840116 7.9598737 -378.67905 0 1590900 -378.68085 -378.68085 29.496616 43.835623 -5.9910632 50.645288 -378.68085 0 1591000 -378.68092 -378.68092 3.8009835 -3.1451432 2.5318269 12.016267 -378.68092 0 1591100 -378.68093 -378.68093 -1.4551318 -1.1874476 -1.8553965 -1.3225513 -378.68093 0 1591200 -378.68093 -378.68093 0.012494052 0.215283 0.33837511 -0.51617596 -378.68093 0 1591300 -378.68093 -378.68093 0.04360592 -0.12820484 0.14120788 0.11781472 -378.68093 0 1591400 -378.68093 -378.68093 0.006649167 -0.00040567213 0.0034560718 0.016897101 -378.68093 0 1591418 -378.68093 -378.68093 0.0049878141 0.017706222 0.0080674319 -0.010810211 -378.68093 0 Loop time of 5.87065 on 1 procs for 627 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 = -378.672094929 -378.680929857 -378.680929857 Force two-norm initial, final = 1.6578 1.98396e-05 Force max component initial, final = 1.5536 1.56488e-05 Final line search alpha, max atom move = 1 1.56488e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2862 | 4.2862 | 4.2862 | 0.0 | 73.01 Neigh | 0.63362 | 0.63362 | 0.63362 | 0.0 | 10.79 Comm | 0.25507 | 0.25507 | 0.25507 | 0.0 | 4.34 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.017717 | 0.017717 | 0.017717 | 0.0 | 0.30 Other | | 0.6777 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 1591418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591418 -378.51724 -378.51724 337.77732 -459.92719 -113.31775 1586.5769 -378.51724 0 1591500 -378.5242 -378.5242 29.426648 7.3371543 0.41853272 80.524256 -378.5242 0 1591600 -378.52435 -378.52435 14.617509 1.1817301 7.927576 34.743221 -378.52435 0 1591700 -378.52436 -378.52436 3.9800347 2.2764327 6.5313141 3.1323574 -378.52436 0 1591800 -378.52437 -378.52437 -0.27170844 -0.59083522 -0.37415005 0.14985995 -378.52437 0 1591900 -378.52437 -378.52437 -0.0062811603 -0.035297057 0.079338083 -0.062884507 -378.52437 0 1592000 -378.52437 -378.52437 -0.00056057208 -0.0013989318 -4.3203605e-05 -0.00023958082 -378.52437 0 1592100 -378.52437 -378.52437 -2.7036869e-06 4.6831909e-06 -3.2996993e-05 2.0202742e-05 -378.52437 0 1592200 -378.52437 -378.52437 -2.6891247e-09 -2.6904176e-08 -4.1846383e-07 4.3730063e-07 -378.52437 0 1592202 -378.52437 -378.52437 -2.4187373e-08 -2.5983309e-08 -2.1455883e-08 -2.5122927e-08 -378.52437 0 Loop time of 8.1413 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.517239101 -378.524365309 -378.524365309 Force two-norm initial, final = 1.52752 5.34551e-11 Force max component initial, final = 1.40193 2.29715e-11 Final line search alpha, max atom move = 1 2.29715e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7661 | 5.7661 | 5.7661 | 0.0 | 70.83 Neigh | 1.57 | 1.57 | 1.57 | 0.0 | 19.28 Comm | 0.23326 | 0.23326 | 0.23326 | 0.0 | 2.87 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.02 Other | | 0.5697 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 352 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592202 -378.37838 -378.37838 330.93917 -339.12103 -112.76987 1444.7084 -378.37838 0 1592300 -378.3842 -378.3842 -47.940119 -111.09543 -2.5736858 -30.151243 -378.3842 0 1592400 -378.3843 -378.3843 -11.664567 -21.851517 10.663679 -23.805863 -378.3843 0 1592500 -378.38432 -378.38432 1.2981845 1.3288432 1.7059082 0.85980196 -378.38432 0 1592600 -378.38432 -378.38432 0.1228981 0.23111356 0.0030885448 0.13449218 -378.38432 0 1592700 -378.38432 -378.38432 8.2510462e-05 -0.00054923051 -0.0022720103 0.0030687722 -378.38432 0 1592771 -378.38432 -378.38432 -8.3347202e-05 -0.00063303333 -0.00010852565 0.00049151737 -378.38432 0 Loop time of 5.5629 on 1 procs for 569 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.378377897 -378.384320292 -378.384320292 Force two-norm initial, final = 1.37343 7.36933e-07 Force max component initial, final = 1.27698 5.59809e-07 Final line search alpha, max atom move = 1 5.59809e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3152 | 4.3152 | 4.3152 | 0.0 | 77.57 Neigh | 0.77625 | 0.77625 | 0.77625 | 0.0 | 13.95 Comm | 0.18158 | 0.18158 | 0.18158 | 0.0 | 3.26 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.02 Other | | 0.2882 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 179 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 : 1592771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592771 -378.26229 -378.26229 284.41294 -305.16812 -86.099173 1244.5061 -378.26229 0 1592800 -378.26642 -378.26642 6.5026683 33.423531 -21.960618 8.0450923 -378.26642 0 1592900 -378.26686 -378.26686 -4.6015946 -9.9056915 -0.22590385 -3.6731884 -378.26686 0 1593000 -378.26688 -378.26688 0.46227077 1.8149171 0.06734801 -0.49545276 -378.26688 0 1593100 -378.26689 -378.26689 0.24287628 -0.13071924 -0.43645173 1.2957998 -378.26689 0 1593200 -378.26689 -378.26689 0.0024358728 0.019878938 -0.0076461099 -0.0049252098 -378.26689 0 1593300 -378.26689 -378.26689 0.00045315436 -0.0025753737 0.00067750584 0.0032573309 -378.26689 0 1593331 -378.26689 -378.26689 -0.0012935535 -0.00094588607 -0.0012945625 -0.0016402119 -378.26689 0 Loop time of 5.04722 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.262289498 -378.2668862 -378.2668862 Force two-norm initial, final = 1.18466 2.66777e-06 Force max component initial, final = 1.10041 1.45025e-06 Final line search alpha, max atom move = 1 1.45025e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1545 | 4.1545 | 4.1545 | 0.0 | 82.31 Neigh | 0.43936 | 0.43936 | 0.43936 | 0.0 | 8.70 Comm | 0.17056 | 0.17056 | 0.17056 | 0.0 | 3.38 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.03 Other | | 0.2812 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1593331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593331 -378.17009 -378.17009 188.06175 -359.05905 -72.273468 995.51777 -378.17009 0 1593400 -378.17282 -378.17282 24.471748 4.0612586 24.381211 44.972776 -378.17282 0 1593500 -378.17295 -378.17295 -9.0113668 -8.0213462 -13.956207 -5.056547 -378.17295 0 1593600 -378.17296 -378.17296 0.13279204 -0.35402644 0.0078908592 0.7445117 -378.17296 0 1593700 -378.17296 -378.17296 -0.00064266468 0.014270523 0.0097688837 -0.025967401 -378.17296 0 1593795 -378.17296 -378.17296 -0.03910937 -0.0084953224 -0.066134062 -0.042698725 -378.17296 0 Loop time of 4.7801 on 1 procs for 464 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.170093093 -378.172959754 -378.172959754 Force two-norm initial, final = 0.975929 7.05824e-05 Force max component initial, final = 0.880557 5.85072e-05 Final line search alpha, max atom move = 1 5.85072e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3372 | 3.3372 | 3.3372 | 0.0 | 69.81 Neigh | 0.76523 | 0.76523 | 0.76523 | 0.0 | 16.01 Comm | 0.20566 | 0.20566 | 0.20566 | 0.0 | 4.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.02 Other | | 0.4708 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 200 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593795 -378.10084 -378.10084 140.71728 -275.07521 -54.28286 751.5099 -378.10084 0 1593800 -378.10182 -378.10182 -56.893117 -418.59274 -195.78067 443.69406 -378.10182 0 1593900 -378.10247 -378.10247 2.5208709 22.595008 -28.931627 13.899232 -378.10247 0 1594000 -378.10249 -378.10249 -3.9295144 -3.4319644 -2.6366169 -5.7199619 -378.10249 0 1594100 -378.10249 -378.10249 -0.19854303 -0.68550256 -0.15722425 0.24709772 -378.10249 0 1594200 -378.10249 -378.10249 0.017363289 0.0018065884 -0.034059548 0.084342826 -378.10249 0 1594300 -378.10249 -378.10249 -0.0048100051 -0.097719088 -0.055947925 0.139237 -378.10249 0 1594400 -378.10249 -378.10249 0.034843845 0.033141646 0.024562746 0.046827142 -378.10249 0 1594500 -378.10249 -378.10249 -0.00011735238 0.00099159014 -0.00092096315 -0.00042268414 -378.10249 0 1594600 -378.10249 -378.10249 0.00054838691 0.0018747907 0.0013282169 -0.0015578469 -378.10249 0 1594700 -378.10249 -378.10249 5.2184405e-07 -1.608913e-06 2.2104053e-06 9.6403984e-07 -378.10249 0 1594800 -378.10249 -378.10249 -1.3248497e-07 -5.0864781e-08 -1.0265678e-07 -2.4393334e-07 -378.10249 0 1594858 -378.10249 -378.10249 -7.08349e-11 -3.6486397e-10 -2.4202575e-09 2.5726168e-09 -378.10249 0 Loop time of 9.1947 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.100843549 -378.102492819 -378.102492819 Force two-norm initial, final = 0.737769 9.22741e-12 Force max component initial, final = 0.664882 2.73181e-12 Final line search alpha, max atom move = 1 2.73181e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5175 | 7.5175 | 7.5175 | 0.0 | 81.76 Neigh | 0.44561 | 0.44561 | 0.44561 | 0.0 | 4.85 Comm | 0.3644 | 0.3644 | 0.3644 | 0.0 | 3.96 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.01 Modify | 0.018646 | 0.018646 | 0.018646 | 0.0 | 0.20 Other | | 0.8481 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594858 -378.05502 -378.05502 164.39108 -179.57147 -28.367882 701.1126 -378.05502 0 1594900 -378.05594 -378.05594 -11.001455 -26.04518 13.35254 -20.311724 -378.05594 0 1595000 -378.05603 -378.05603 -18.519298 -2.0298148 -35.88571 -17.642368 -378.05603 0 1595100 -378.05605 -378.05605 1.7087218 0.10848977 4.5711016 0.44657411 -378.05605 0 1595200 -378.05605 -378.05605 -1.0761664 -1.2656415 -0.48869787 -1.4741597 -378.05605 0 1595278 -378.05605 -378.05605 0.012943299 0.017537006 0.018029516 0.003263376 -378.05605 0 Loop time of 4.01745 on 1 procs for 420 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 = -378.055023843 -378.056048164 -378.056048164 Force two-norm initial, final = 0.655962 3.30284e-05 Force max component initial, final = 0.620399 1.59564e-05 Final line search alpha, max atom move = 1 1.59564e-05 Iterations, force evaluations = 420 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2005 | 3.2005 | 3.2005 | 0.0 | 79.67 Neigh | 0.45489 | 0.45489 | 0.45489 | 0.0 | 11.32 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 3.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.02 Other | | 0.2327 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 116 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 : 1595278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595278 -378.03372 -378.03372 162.54674 -79.022846 -7.8047562 574.46781 -378.03372 0 1595300 -378.03406 -378.03406 39.283376 46.65758 30.943271 40.249277 -378.03406 0 1595400 -378.03416 -378.03416 1.4796546 15.433777 -5.1064167 -5.8883962 -378.03416 0 1595500 -378.03416 -378.03416 -1.1358778 0.50084402 -2.2084735 -1.7000039 -378.03416 0 1595600 -378.03416 -378.03416 0.0012541459 -0.16338008 0.16485187 0.00229065 -378.03416 0 1595700 -378.03416 -378.03416 -0.011843188 -0.0039468573 -0.010265068 -0.021317638 -378.03416 0 1595726 -378.03416 -378.03416 -0.0024886023 -0.0013421189 -0.0048799565 -0.0012437316 -378.03416 0 Loop time of 3.97403 on 1 procs for 448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.033715783 -378.034158117 -378.034158117 Force two-norm initial, final = 0.519322 7.95595e-06 Force max component initial, final = 0.508424 4.31953e-06 Final line search alpha, max atom move = 1 4.31953e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.021 | 3.021 | 3.021 | 0.0 | 76.02 Neigh | 0.31398 | 0.31398 | 0.31398 | 0.0 | 7.90 Comm | 0.20708 | 0.20708 | 0.20708 | 0.0 | 5.21 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.017257 | 0.017257 | 0.017257 | 0.0 | 0.43 Other | | 0.4145 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 1595726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595726 -378.03668 -378.03668 -5.0293943 12.98842 -1.1312451 -26.945358 -378.03668 0 1595800 -378.03678 -378.03678 10.014688 -5.5893014 1.7810717 33.852294 -378.03678 0 1595900 -378.0368 -378.0368 -1.9716665 1.8264613 19.491432 -27.232893 -378.0368 0 1596000 -378.0368 -378.0368 0.051178817 0.18820164 0.14061488 -0.17528007 -378.0368 0 1596100 -378.0368 -378.0368 0.15940014 -0.18868622 0.6438488 0.023037826 -378.0368 0 1596200 -378.0368 -378.0368 0.016571076 -0.013200271 0.022097915 0.040815585 -378.0368 0 1596300 -378.0368 -378.0368 0.018020525 0.0031451589 0.084381236 -0.033464819 -378.0368 0 1596341 -378.0368 -378.0368 -0.0062948084 -0.043907485 0.016204641 0.0088184187 -378.0368 0 Loop time of 5.37608 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.036682777 -378.036801107 -378.036801107 Force two-norm initial, final = 0.0441926 5.47392e-05 Force max component initial, final = 0.023851 3.88649e-05 Final line search alpha, max atom move = 1 3.88649e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5204 | 4.5204 | 4.5204 | 0.0 | 84.08 Neigh | 0.33182 | 0.33182 | 0.33182 | 0.0 | 6.17 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 2.22 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.03 Other | | 0.4029 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 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 : 1596341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596341 -378.06366 -378.06366 -76.988763 112.67308 8.6945383 -352.33391 -378.06366 0 1596400 -378.06394 -378.06394 -8.1508109 -3.4248155 -15.443096 -5.5845213 -378.06394 0 1596500 -378.06398 -378.06398 -9.0861952 18.481313 -6.6379747 -39.101923 -378.06398 0 1596600 -378.06399 -378.06399 -0.016937447 0.029440474 -1.1919241 1.1116713 -378.06399 0 1596700 -378.06399 -378.06399 0.079557387 -0.31171634 0.38954587 0.16084263 -378.06399 0 1596800 -378.06399 -378.06399 0.033028855 -0.028340529 0.069539586 0.057887507 -378.06399 0 1596900 -378.06399 -378.06399 0.00032418724 -0.00080580133 0.0004975605 0.0012808025 -378.06399 0 1597000 -378.06399 -378.06399 3.0847801e-07 -2.8109585e-06 -3.4214218e-07 4.0785348e-06 -378.06399 0 1597006 -378.06399 -378.06399 1.1499253e-06 3.9994415e-07 2.261189e-06 7.8864268e-07 -378.06399 0 Loop time of 5.87542 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.063664202 -378.063992359 -378.063992359 Force two-norm initial, final = 0.336595 2.64283e-09 Force max component initial, final = 0.311871 2.0013e-09 Final line search alpha, max atom move = 1 2.0013e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6328 | 4.6328 | 4.6328 | 0.0 | 78.85 Neigh | 0.39826 | 0.39826 | 0.39826 | 0.0 | 6.78 Comm | 0.26585 | 0.26585 | 0.26585 | 0.0 | 4.52 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.017827 | 0.017827 | 0.017827 | 0.0 | 0.30 Other | | 0.5604 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1597006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597006 -378.11466 -378.11466 -123.94589 206.5413 24.249308 -602.62828 -378.11466 0 1597100 -378.11553 -378.11553 8.3881217 9.0981334 5.6655822 10.40065 -378.11553 0 1597200 -378.11555 -378.11555 0.012423113 0.098377732 -0.26599688 0.20488849 -378.11555 0 1597300 -378.11555 -378.11555 -0.013607832 -0.022867681 -0.036636188 0.018680372 -378.11555 0 1597400 -378.11555 -378.11555 -0.0010785487 -0.0011785233 -0.0011473527 -0.00090976995 -378.11555 0 1597500 -378.11555 -378.11555 -1.758382e-08 -8.2133844e-09 2.7595377e-08 -7.2133454e-08 -378.11555 0 1597600 -378.11555 -378.11555 -4.5242098e-08 2.0908727e-09 3.5069239e-08 -1.7288641e-07 -378.11555 0 1597614 -378.11555 -378.11555 -1.5461123e-08 1.0604589e-09 -7.988129e-10 -4.6645016e-08 -378.11555 0 Loop time of 5.3532 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.114655757 -378.115545603 -378.115545603 Force two-norm initial, final = 0.581918 6.67466e-11 Force max component initial, final = 0.533358 4.12853e-11 Final line search alpha, max atom move = 1 4.12853e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4073 | 4.4073 | 4.4073 | 0.0 | 82.33 Neigh | 0.31816 | 0.31816 | 0.31816 | 0.0 | 5.94 Comm | 0.15573 | 0.15573 | 0.15573 | 0.0 | 2.91 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.03 Other | | 0.4704 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 1597614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597614 -378.19043 -378.19043 -243.90737 139.37268 30.621334 -901.71613 -378.19043 0 1597700 -378.19245 -378.19245 -7.4345521 -26.028536 -31.230743 34.955623 -378.19245 0 1597800 -378.1925 -378.1925 3.2744632 1.343868 8.8783852 -0.3988634 -378.1925 0 1597900 -378.1925 -378.1925 -0.25461132 -3.8231784 1.4644551 1.5948894 -378.1925 0 1598000 -378.1925 -378.1925 0.0010300279 0.012042463 0.0029473747 -0.011899754 -378.1925 0 1598100 -378.1925 -378.1925 -1.2095721e-06 -2.5979775e-05 -2.0789364e-05 4.3140423e-05 -378.1925 0 1598200 -378.1925 -378.1925 9.8962144e-08 5.000688e-08 3.2333721e-07 -7.6457655e-08 -378.1925 0 1598224 -378.1925 -378.1925 4.2456067e-10 2.619289e-07 -2.2711237e-07 -3.3542849e-08 -378.1925 0 Loop time of 5.35283 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.190428036 -378.192503197 -378.192503197 Force two-norm initial, final = 0.836107 3.13975e-10 Force max component initial, final = 0.797963 2.31725e-10 Final line search alpha, max atom move = 1 2.31725e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0434 | 4.0434 | 4.0434 | 0.0 | 75.54 Neigh | 0.38387 | 0.38387 | 0.38387 | 0.0 | 7.17 Comm | 0.23714 | 0.23714 | 0.23714 | 0.0 | 4.43 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.03 Other | | 0.6868 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 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 : 1598224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598224 -378.29118 -378.29118 -291.88794 205.20558 50.101692 -1130.9711 -378.29118 0 1598300 -378.29433 -378.29433 34.031245 11.177259 6.7046094 84.211866 -378.29433 0 1598400 -378.29447 -378.29447 18.675265 5.2900184 -2.3982589 53.134035 -378.29447 0 1598500 -378.29448 -378.29448 4.7270183 4.2630408 5.5119284 4.4060857 -378.29448 0 1598600 -378.29448 -378.29448 -0.03099726 0.0056602759 0.0156175 -0.11426956 -378.29448 0 1598700 -378.29448 -378.29448 -0.013059079 -0.018439113 0.0016009113 -0.022339037 -378.29448 0 1598739 -378.29448 -378.29448 0.0025053248 -0.0048625079 -0.0009243724 0.013302855 -378.29448 0 Loop time of 6.0288 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 = -378.291182781 -378.294479667 -378.294479667 Force two-norm initial, final = 1.05428 1.27004e-05 Force max component initial, final = 1.0006 1.17699e-05 Final line search alpha, max atom move = 1 1.17699e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6886 | 3.6886 | 3.6886 | 0.0 | 61.18 Neigh | 1.6445 | 1.6445 | 1.6445 | 0.0 | 27.28 Comm | 0.32293 | 0.32293 | 0.32293 | 0.0 | 5.36 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.02 Other | | 0.3713 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 378 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598739 -378.41499 -378.41499 -311.16181 223.32895 76.579427 -1233.3938 -378.41499 0 1598800 -378.41916 -378.41916 -74.359887 0.24989547 -166.34749 -56.982061 -378.41916 0 1598900 -378.4194 -378.4194 -0.44974577 -2.7409181 2.1092464 -0.71756561 -378.4194 0 1599000 -378.41941 -378.41941 -0.38955196 0.68157428 -0.02769506 -1.8225351 -378.41941 0 1599100 -378.41941 -378.41941 0.26263412 0.40757981 0.04321227 0.33711029 -378.41941 0 1599200 -378.41941 -378.41941 0.11375686 0.12769948 -0.013636106 0.22720722 -378.41941 0 1599300 -378.41941 -378.41941 -0.027574802 0.096158829 -0.015863116 -0.16302012 -378.41941 0 1599400 -378.41941 -378.41941 0.012254644 -0.011911001 -0.064195828 0.11287076 -378.41941 0 1599417 -378.41941 -378.41941 -0.022181725 -0.040154331 -0.07225696 0.045866116 -378.41941 0 Loop time of 6.1327 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.414991963 -378.419408259 -378.419408259 Force two-norm initial, final = 1.15818 9.97268e-05 Force max component initial, final = 1.0909 6.38918e-05 Final line search alpha, max atom move = 1 6.38918e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0743 | 5.0743 | 5.0743 | 0.0 | 82.74 Neigh | 0.52534 | 0.52534 | 0.52534 | 0.0 | 8.57 Comm | 0.24765 | 0.24765 | 0.24765 | 0.0 | 4.04 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.03 Other | | 0.2835 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1599417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599417 -378.55954 -378.55954 -302.02147 366.16334 109.9778 -1382.2055 -378.55954 0 1599500 -378.56507 -378.56507 -3.0809082 7.1278141 35.123367 -51.493906 -378.56507 0 1599600 -378.56523 -378.56523 10.750882 5.5961573 11.83326 14.823229 -378.56523 0 1599700 -378.56524 -378.56524 0.12091255 -3.4653201 4.458837 -0.63077928 -378.56524 0 1599800 -378.56524 -378.56524 0.13745077 0.080734957 0.44285554 -0.11123818 -378.56524 0 1599900 -378.56524 -378.56524 0.0027150939 -0.025658628 0.022606158 0.011197751 -378.56524 0 1599934 -378.56524 -378.56524 0.0012620548 0.0075769208 0.0050932196 -0.0088839761 -378.56524 0 Loop time of 5.04248 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 = -378.559536268 -378.565242928 -378.565242928 Force two-norm initial, final = 1.32127 1.35255e-05 Force max component initial, final = 1.22214 7.85613e-06 Final line search alpha, max atom move = 1 7.85613e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7795 | 3.7795 | 3.7795 | 0.0 | 74.95 Neigh | 0.66994 | 0.66994 | 0.66994 | 0.0 | 13.29 Comm | 0.15359 | 0.15359 | 0.15359 | 0.0 | 3.05 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.017432 | 0.017432 | 0.017432 | 0.0 | 0.35 Other | | 0.4218 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599934 -378.71975 -378.71975 -327.19948 416.14508 106.52973 -1504.2733 -378.71975 0 1600000 -378.72642 -378.72642 45.995086 31.532865 45.569556 60.882838 -378.72642 0 1600100 -378.72682 -378.72682 0.19768924 -7.0331113 -1.4258613 9.0520403 -378.72682 0 1600200 -378.72684 -378.72684 -0.085033677 -0.37723628 -0.069412237 0.19154749 -378.72684 0 1600300 -378.72684 -378.72684 0.13010308 -0.93444692 0.0067616036 1.3179946 -378.72684 0 1600400 -378.72684 -378.72684 -0.2560477 -0.13746688 -0.35220675 -0.27846949 -378.72684 0 1600500 -378.72684 -378.72684 -0.066581154 -0.1103072 -0.024700302 -0.064735964 -378.72684 0 1600600 -378.72684 -378.72684 -0.0012547841 -0.01773798 0.000146842 0.013826785 -378.72684 0 1600700 -378.72684 -378.72684 0.0002134687 -1.3975794e-05 0.00043427514 0.00022010675 -378.72684 0 1600713 -378.72684 -378.72684 -3.2318086e-05 -2.5545656e-05 -2.5642183e-05 -4.576642e-05 -378.72684 0 Loop time of 7.40693 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.719748029 -378.726837668 -378.726837668 Force two-norm initial, final = 1.4419 5.52551e-08 Force max component initial, final = 1.32967 4.04597e-08 Final line search alpha, max atom move = 1 4.04597e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3667 | 5.3667 | 5.3667 | 0.0 | 72.46 Neigh | 1.0394 | 1.0394 | 1.0394 | 0.0 | 14.03 Comm | 0.3092 | 0.3092 | 0.3092 | 0.0 | 4.17 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0017571 | 0.0017571 | 0.0017571 | 0.0 | 0.02 Other | | 0.6895 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 219 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600713 -378.89204 -378.89204 -297.30259 408.40002 148.39814 -1448.7059 -378.89204 0 1600800 -378.89955 -378.89955 -42.950933 -34.596387 -149.15085 54.894441 -378.89955 0 1600900 -378.8998 -378.8998 -28.939186 -49.583975 -24.979344 -12.254237 -378.8998 0 1601000 -378.89981 -378.89981 -1.8440082 -1.81489 -1.7219858 -1.9951487 -378.89981 0 1601100 -378.89982 -378.89982 0.20362896 0.076759738 0.27365011 0.26047702 -378.89982 0 1601200 -378.89982 -378.89982 0.066500164 0.080994173 0.094108779 0.024397541 -378.89982 0 1601300 -378.89982 -378.89982 -0.0010471577 0.00058972595 -0.041525426 0.037794227 -378.89982 0 1601400 -378.89982 -378.89982 9.4363713e-06 -9.9597366e-05 0.00069417611 -0.00056626963 -378.89982 0 1601440 -378.89982 -378.89982 -0.00012972825 -0.00029214597 4.9618844e-05 -0.00014665764 -378.89982 0 Loop time of 7.00873 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 = -378.892037145 -378.899815821 -378.899815821 Force two-norm initial, final = 1.40338 1.17716e-06 Force max component initial, final = 1.28006 2.57987e-07 Final line search alpha, max atom move = 1 2.57987e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2689 | 5.2689 | 5.2689 | 0.0 | 75.18 Neigh | 0.91396 | 0.91396 | 0.91396 | 0.0 | 13.04 Comm | 0.23326 | 0.23326 | 0.23326 | 0.0 | 3.33 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.02 Other | | 0.5908 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 228 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601440 -379.06941 -379.06941 -278.28433 364.28102 198.00191 -1397.1359 -379.06941 0 1601500 -379.07712 -379.07712 21.828111 47.590676 8.7739744 9.119683 -379.07712 0 1601600 -379.07755 -379.07755 -38.053157 -51.487938 -19.365888 -43.305643 -379.07755 0 1601700 -379.07765 -379.07765 8.3105845 18.176751 -5.4418448 12.196847 -379.07765 0 1601800 -379.07766 -379.07766 -1.3679004 5.7728173 5.5840454 -15.460564 -379.07766 0 1601900 -379.07766 -379.07766 0.39219866 0.32087915 0.54503091 0.31068593 -379.07766 0 1602000 -379.07766 -379.07766 -0.23369729 -0.45257989 -0.20470444 -0.043807544 -379.07766 0 1602100 -379.07766 -379.07766 -0.0041220912 0.024872149 0.0043503357 -0.041588758 -379.07766 0 1602120 -379.07766 -379.07766 -0.0040276658 -0.0034939617 -0.00099740407 -0.0075916316 -379.07766 0 Loop time of 6.74291 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.069407417 -379.077660191 -379.077660191 Force two-norm initial, final = 1.3597 8.37604e-06 Force max component initial, final = 1.23406 6.70696e-06 Final line search alpha, max atom move = 1 6.70696e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9083 | 4.9083 | 4.9083 | 0.0 | 72.79 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 15.52 Comm | 0.27215 | 0.27215 | 0.27215 | 0.0 | 4.04 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.034034 | 0.034034 | 0.034034 | 0.0 | 0.50 Other | | 0.4815 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 250 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602120 -379.24413 -379.24413 -243.74553 303.42565 301.76272 -1336.425 -379.24413 0 1602200 -379.25145 -379.25145 -17.241024 -14.638236 -30.606431 -6.4784046 -379.25145 0 1602300 -379.25168 -379.25168 -2.9605096 -0.12954293 9.2087115 -17.960697 -379.25168 0 1602400 -379.25169 -379.25169 3.2491456 -0.71459353 3.4472981 7.0147321 -379.25169 0 1602500 -379.25169 -379.25169 -0.10774904 -0.2930783 0.017592235 -0.047761066 -379.25169 0 1602600 -379.25169 -379.25169 -0.20204783 -0.27399601 -0.0077570455 -0.32439042 -379.25169 0 1602644 -379.25169 -379.25169 -0.034568377 -0.02678314 -0.059622426 -0.017299566 -379.25169 0 Loop time of 5.17022 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.244133322 -379.251692295 -379.251692295 Force two-norm initial, final = 1.31061 6.06042e-05 Force max component initial, final = 1.17998 5.26252e-05 Final line search alpha, max atom move = 1 5.26252e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7595 | 3.7595 | 3.7595 | 0.0 | 72.71 Neigh | 0.84136 | 0.84136 | 0.84136 | 0.0 | 16.27 Comm | 0.2235 | 0.2235 | 0.2235 | 0.0 | 4.32 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.02 Other | | 0.3445 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602644 -379.40589 -379.40589 -216.18043 186.54796 369.50003 -1204.5893 -379.40589 0 1602700 -379.41205 -379.41205 -13.960652 -44.119455 -59.233896 61.471395 -379.41205 0 1602800 -379.41246 -379.41246 -13.491052 -34.775522 -28.918183 23.220548 -379.41246 0 1602900 -379.41248 -379.41248 0.811675 0.85286913 0.63083114 0.95132472 -379.41248 0 1603000 -379.41249 -379.41249 -0.028052587 0.62748306 -0.64241809 -0.06922272 -379.41249 0 1603100 -379.41249 -379.41249 0.0051438089 -0.050874906 -0.058786722 0.12509305 -379.41249 0 1603200 -379.41249 -379.41249 -0.0080917784 -0.031389143 0.004442874 0.0026709343 -379.41249 0 1603300 -379.41249 -379.41249 -0.007672997 0.0088125648 -0.016913594 -0.014917962 -379.41249 0 1603400 -379.41249 -379.41249 0.0033231061 0.0055097855 0.015174074 -0.010714541 -379.41249 0 1603500 -379.41249 -379.41249 2.3833288e-06 3.1369378e-06 2.9109158e-06 1.1021328e-06 -379.41249 0 1603592 -379.41249 -379.41249 -4.1076538e-09 -2.960474e-09 -1.2829067e-08 3.4665797e-09 -379.41249 0 Loop time of 8.6258 on 1 procs for 948 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.405887446 -379.41248521 -379.41248521 Force two-norm initial, final = 1.19183 1.70191e-11 Force max component initial, final = 1.06327 1.13199e-11 Final line search alpha, max atom move = 1 1.13199e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8379 | 6.8379 | 6.8379 | 0.0 | 79.27 Neigh | 0.84076 | 0.84076 | 0.84076 | 0.0 | 9.75 Comm | 0.27719 | 0.27719 | 0.27719 | 0.0 | 3.21 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.02 Other | | 0.6675 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 180 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603592 -379.54563 -379.54563 -172.87295 40.49 441.63841 -1000.7472 -379.54563 0 1603600 -379.54874 -379.54874 177.24931 176.52128 107.77944 247.44719 -379.54874 0 1603700 -379.55045 -379.55045 17.18207 -6.3419484 -19.254877 77.143034 -379.55045 0 1603800 -379.55058 -379.55058 -3.6353555 -9.0240043 -13.117913 11.235851 -379.55058 0 1603900 -379.55059 -379.55059 -2.0113372 -1.9244364 -2.5134691 -1.5961062 -379.55059 0 1604000 -379.55059 -379.55059 0.10495072 0.14362331 0.083305423 0.087923427 -379.55059 0 1604100 -379.55059 -379.55059 -0.0034870638 -0.024254318 0.034526173 -0.020733046 -379.55059 0 1604200 -379.55059 -379.55059 -0.0016460521 -0.0011800641 -0.0027979771 -0.00096011493 -379.55059 0 1604300 -379.55059 -379.55059 1.3142203e-06 -3.4435208e-05 9.1104673e-06 2.9267402e-05 -379.55059 0 1604342 -379.55059 -379.55059 5.2441089e-06 8.5246954e-06 -4.0109993e-07 7.6087313e-06 -379.55059 0 Loop time of 7.13383 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.545629024 -379.55058594 -379.55058594 Force two-norm initial, final = 1.02467 1.07303e-08 Force max component initial, final = 0.883117 7.52065e-09 Final line search alpha, max atom move = 1 7.52065e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1756 | 5.1756 | 5.1756 | 0.0 | 72.55 Neigh | 0.90155 | 0.90155 | 0.90155 | 0.0 | 12.64 Comm | 0.3307 | 0.3307 | 0.3307 | 0.0 | 4.64 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.02 Other | | 0.724 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 213 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604342 -379.65473 -379.65473 -115.92417 -123.7308 512.50164 -736.54333 -379.65473 0 1604400 -379.65752 -379.65752 -41.683561 -72.054251 -79.938019 26.941588 -379.65752 0 1604500 -379.6577 -379.6577 18.131314 19.379126 14.301021 20.713795 -379.6577 0 1604600 -379.6577 -379.6577 -4.2987101 -1.2343755 -4.5750485 -7.0867063 -379.6577 0 1604700 -379.6577 -379.6577 0.23460626 1.5116066 -1.391007 0.58321925 -379.6577 0 1604800 -379.6577 -379.6577 -0.21654409 -0.13561214 -0.20113728 -0.31288286 -379.6577 0 1604900 -379.6577 -379.6577 0.135259 -0.099717707 0.29339859 0.21209611 -379.6577 0 1605000 -379.6577 -379.6577 0.018970108 0.12053819 0.008510369 -0.072138234 -379.6577 0 1605100 -379.6577 -379.6577 0.0074660726 0.0087730637 0.0075791694 0.0060459847 -379.6577 0 1605126 -379.6577 -379.6577 0.010997498 -0.013726032 0.030349239 0.016369288 -379.6577 0 Loop time of 7.27788 on 1 procs for 784 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.654732426 -379.65770323 -379.65770323 Force two-norm initial, final = 0.843241 3.28634e-05 Force max component initial, final = 0.649834 2.67658e-05 Final line search alpha, max atom move = 1 2.67658e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8227 | 5.8227 | 5.8227 | 0.0 | 80.01 Neigh | 0.69874 | 0.69874 | 0.69874 | 0.0 | 9.60 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 2.24 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.02 Other | | 0.5912 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 179 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605126 -379.72746 -379.72746 -2.9072416 -209.38997 580.16503 -379.49679 -379.72746 0 1605200 -379.72863 -379.72863 15.358652 15.536505 30.343014 0.1964367 -379.72863 0 1605300 -379.72864 -379.72864 0.26661451 0.19554485 0.67180281 -0.067504128 -379.72864 0 1605400 -379.72864 -379.72864 0.0077866241 0.064701986 -0.012607606 -0.028734508 -379.72864 0 1605500 -379.72864 -379.72864 0.028849743 0.023508014 -0.025757273 0.088798489 -379.72864 0 1605600 -379.72864 -379.72864 1.4736791e-06 -5.4203708e-06 -4.4092411e-06 1.4250649e-05 -379.72864 0 1605700 -379.72864 -379.72864 4.9120878e-09 1.315086e-08 -3.3311472e-09 4.9165504e-09 -379.72864 0 1605772 -379.72864 -379.72864 -3.3950919e-09 -4.058853e-09 1.1440633e-09 -7.270486e-09 -379.72864 0 Loop time of 5.5782 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.727455503 -379.728641217 -379.728641217 Force two-norm initial, final = 0.663683 8.31877e-12 Force max component initial, final = 0.511788 6.41458e-12 Final line search alpha, max atom move = 1 6.41458e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0303 | 5.0303 | 5.0303 | 0.0 | 90.18 Neigh | 0.26409 | 0.26409 | 0.26409 | 0.0 | 4.73 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 1.85 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.03 Other | | 0.1788 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1605772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605772 -379.76484 -379.76484 127.47155 -205.6578 649.06506 -60.992602 -379.76484 0 1605800 -379.76515 -379.76515 -2.2117844 -6.8161393 -4.0850876 4.2658737 -379.76515 0 1605900 -379.76515 -379.76515 -0.18395222 -0.59969677 -0.90128523 0.94912535 -379.76515 0 1606000 -379.76515 -379.76515 0.96928022 1.1482218 0.71460327 1.0450156 -379.76515 0 1606100 -379.76515 -379.76515 0.46468322 0.54920189 0.76576381 0.079083968 -379.76515 0 1606200 -379.76515 -379.76515 0.32463867 0.46428431 0.5019916 0.007640104 -379.76515 0 1606300 -379.76515 -379.76515 -0.0045260117 -0.061790037 -0.027657521 0.075869523 -379.76515 0 1606400 -379.76515 -379.76515 0.00050797301 0.0053547102 -0.0010586879 -0.0027721033 -379.76515 0 1606500 -379.76515 -379.76515 0.00086870702 0.00096448569 0.00079442809 0.00084720728 -379.76515 0 1606518 -379.76515 -379.76515 6.4476964e-05 0.00056026626 0.00059467498 -0.00096151035 -379.76515 0 Loop time of 6.25622 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 = -379.764839157 -379.76515316 -379.76515316 Force two-norm initial, final = 0.60915 1.38275e-06 Force max component initial, final = 0.572564 8.48304e-07 Final line search alpha, max atom move = 1 8.48304e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6316 | 5.6316 | 5.6316 | 0.0 | 90.02 Neigh | 0.1391 | 0.1391 | 0.1391 | 0.0 | 2.22 Comm | 0.15528 | 0.15528 | 0.15528 | 0.0 | 2.48 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.03 Other | | 0.3282 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1606518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606518 -379.77067 -379.77067 109.30821 -380.51881 639.76552 68.677931 -379.77067 0 1606600 -379.77081 -379.77081 0.51215409 -3.6740673 2.0733659 3.1371636 -379.77081 0 1606700 -379.77081 -379.77081 0.23713142 0.65748585 -1.4437949 1.4977033 -379.77081 0 1606800 -379.77081 -379.77081 -0.37445185 -1.9114905 -0.094371687 0.88250664 -379.77081 0 1606900 -379.77081 -379.77081 0.70993964 0.5094549 1.8927463 -0.27238229 -379.77081 0 1607000 -379.77081 -379.77081 0.017511853 -0.028784074 0.011119546 0.070200088 -379.77081 0 1607100 -379.77081 -379.77081 0.093933943 0.18848885 0.070157204 0.023155777 -379.77081 0 1607200 -379.77081 -379.77081 -0.033015534 -0.0011474872 -0.02801632 -0.069882796 -379.77081 0 1607204 -379.77081 -379.77081 -0.02782253 -0.0096324042 -0.067682419 -0.0061527679 -379.77081 0 Loop time of 5.63648 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.770665443 -379.770813061 -379.770813061 Force two-norm initial, final = 0.659714 6.31051e-05 Force max component initial, final = 0.564413 5.9696e-05 Final line search alpha, max atom move = 1 5.9696e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9972 | 4.9972 | 4.9972 | 0.0 | 88.66 Neigh | 0.055613 | 0.055613 | 0.055613 | 0.0 | 0.99 Comm | 0.18252 | 0.18252 | 0.18252 | 0.0 | 3.24 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.03 Other | | 0.3994 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1607204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607204 -379.75005 -379.75005 -128.45056 -840.94119 408.42875 47.160764 -379.75005 0 1607300 -379.75033 -379.75033 2.4248158 1.6285598 2.1919567 3.4539309 -379.75033 0 1607400 -379.75033 -379.75033 0.056454785 0.040214774 0.11695593 0.012193652 -379.75033 0 1607500 -379.75033 -379.75033 0.11704231 -0.021097064 0.16988576 0.20233823 -379.75033 0 1607600 -379.75033 -379.75033 0.036485559 0.044813942 0.0040835277 0.060559207 -379.75033 0 1607700 -379.75033 -379.75033 0.0036741889 -0.00054629423 0.0088621424 0.0027067186 -379.75033 0 1607800 -379.75033 -379.75033 0.0010784944 0.0044735494 -0.0016773879 0.00043932157 -379.75033 0 1607900 -379.75033 -379.75033 0.00030978115 -0.0012964226 -8.6539211e-06 0.00223442 -379.75033 0 1608000 -379.75033 -379.75033 5.067389e-09 4.6459418e-09 2.8317828e-09 7.7244424e-09 -379.75033 0 1608084 -379.75033 -379.75033 -6.8645676e-09 -3.7730991e-09 -1.7510415e-09 -1.5069562e-08 -379.75033 0 Loop time of 7.33023 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.750046666 -379.750326191 -379.750326191 Force two-norm initial, final = 0.826875 2.07604e-11 Force max component initial, final = 0.741954 1.32942e-11 Final line search alpha, max atom move = 1 1.32942e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2976 | 6.2976 | 6.2976 | 0.0 | 85.91 Neigh | 0.090357 | 0.090357 | 0.090357 | 0.0 | 1.23 Comm | 0.26338 | 0.26338 | 0.26338 | 0.0 | 3.59 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.03 Other | | 0.6766 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1608084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608084 -379.75581 -379.75581 -33.550023 4.61217 -8.5335506 -96.728688 -379.75581 0 1608100 -379.75583 -379.75583 5.32069 5.6228478 5.6141644 4.7250578 -379.75583 0 1608200 -379.75584 -379.75584 -0.18458203 -0.56885454 -0.39413224 0.4092407 -379.75584 0 1608300 -379.75584 -379.75584 1.9664086 1.5202021 1.5983958 2.7806278 -379.75584 0 1608400 -379.75584 -379.75584 -0.089680824 -0.035644849 -0.13452976 -0.09886786 -379.75584 0 1608500 -379.75584 -379.75584 -0.020300978 -0.020688494 -0.020881135 -0.019333305 -379.75584 0 1608600 -379.75584 -379.75584 1.489415e-05 -4.140281e-05 -8.3714673e-07 8.6922407e-05 -379.75584 0 1608700 -379.75584 -379.75584 0.00011813692 0.00013427963 0.00011256206 0.00010756908 -379.75584 0 1608800 -379.75584 -379.75584 -3.8380861e-07 3.0945292e-07 -6.8973853e-07 -7.7114023e-07 -379.75584 0 1608814 -379.75584 -379.75584 -5.968723e-07 -2.3986461e-07 -2.0061691e-06 4.5541679e-07 -379.75584 0 Loop time of 6.19353 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 = -379.755809483 -379.755836661 -379.755836661 Force two-norm initial, final = 0.0877499 1.84712e-09 Force max component initial, final = 0.0853376 1.76987e-09 Final line search alpha, max atom move = 1 1.76987e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4751 | 5.4751 | 5.4751 | 0.0 | 88.40 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 2.51 Comm | 0.16745 | 0.16745 | 0.16745 | 0.0 | 2.70 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.02 Other | | 0.3939 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 49 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 : 1608814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608814 -379.71895 -379.71895 -219.95092 -896.05232 412.64291 -176.44336 -379.71895 0 1608900 -379.71937 -379.71937 21.616778 28.253103 -15.492519 52.08975 -379.71937 0 1609000 -379.71938 -379.71938 4.8684697 3.1457326 3.6741927 7.7854837 -379.71938 0 1609100 -379.71938 -379.71938 -0.64512963 -2.4899519 -3.4490332 4.0035962 -379.71938 0 1609200 -379.71938 -379.71938 0.57245739 0.99453078 0.18955863 0.53328275 -379.71938 0 1609300 -379.71938 -379.71938 -0.0070857302 -0.046494937 0.0065999993 0.018637747 -379.71938 0 1609400 -379.71938 -379.71938 7.1504409e-05 -0.00026003205 0.00012266632 0.00035187896 -379.71938 0 1609500 -379.71938 -379.71938 -5.2980205e-07 -1.2602826e-05 2.4310812e-06 8.5823392e-06 -379.71938 0 1609600 -379.71938 -379.71938 9.6274586e-09 1.4482087e-08 6.101876e-09 8.2984131e-09 -379.71938 0 1609672 -379.71938 -379.71938 6.1900568e-09 5.3427581e-09 6.678076e-09 6.5493363e-09 -379.71938 0 Loop time of 7.35634 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.718951046 -379.719380667 -379.719380667 Force two-norm initial, final = 0.887607 1.56284e-11 Force max component initial, final = 0.790511 5.88872e-12 Final line search alpha, max atom move = 1 5.88872e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4562 | 6.4562 | 6.4562 | 0.0 | 87.76 Neigh | 0.29198 | 0.29198 | 0.29198 | 0.0 | 3.97 Comm | 0.16334 | 0.16334 | 0.16334 | 0.0 | 2.22 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.03 Other | | 0.4426 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 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 : 1609672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609672 -379.67218 -379.67218 83.74044 -670.9023 513.74147 408.38215 -379.67218 0 1609700 -379.67289 -379.67289 -3.6735112 7.8759713 -31.027913 12.131408 -379.67289 0 1609800 -379.67296 -379.67296 0.36102181 2.9649071 -4.1562281 2.2743864 -379.67296 0 1609900 -379.67296 -379.67296 0.59626172 0.12240396 0.78437044 0.88201076 -379.67296 0 1610000 -379.67296 -379.67296 -0.072476002 0.070494462 -0.1430385 -0.14488397 -379.67296 0 1610100 -379.67296 -379.67296 -0.0016796496 -0.010214909 -0.008406365 0.013582325 -379.67296 0 1610134 -379.67296 -379.67296 -0.0020949505 -0.00071039924 -0.0052883055 -0.00028614684 -379.67296 0 Loop time of 4.08237 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.672183451 -379.672964875 -379.672964875 Force two-norm initial, final = 0.837139 4.73559e-06 Force max component initial, final = 0.591784 4.6637e-06 Final line search alpha, max atom move = 1 4.6637e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3949 | 3.3949 | 3.3949 | 0.0 | 83.16 Neigh | 0.29512 | 0.29512 | 0.29512 | 0.0 | 7.23 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 3.09 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.02 Other | | 0.2651 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1610134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610134 -379.62334 -379.62334 -148.17815 -636.09164 254.80278 -63.245595 -379.62334 0 1610200 -379.62382 -379.62382 -36.829785 -18.513071 8.7905955 -100.76688 -379.62382 0 1610300 -379.62384 -379.62384 -11.168089 -4.7870642 -10.668726 -18.048478 -379.62384 0 1610400 -379.62385 -379.62385 -2.2923917 1.214113 -2.9532212 -5.1380667 -379.62385 0 1610500 -379.62385 -379.62385 -0.28571425 -0.38938659 -0.28228976 -0.18546639 -379.62385 0 1610600 -379.62385 -379.62385 0.24175587 0.11762337 0.29445519 0.31318904 -379.62385 0 1610700 -379.62385 -379.62385 0.00086301198 0.0067879863 0.0026443776 -0.006843328 -379.62385 0 1610800 -379.62385 -379.62385 0.00058590941 0.00047447049 0.0007134125 0.00056984524 -379.62385 0 1610900 -379.62385 -379.62385 5.939549e-07 7.6961566e-07 5.8137807e-07 4.3087098e-07 -379.62385 0 1611000 -379.62385 -379.62385 -2.196954e-09 -4.7290485e-10 -2.559244e-09 -3.5587132e-09 -379.62385 0 1611002 -379.62385 -379.62385 6.2447708e-09 2.8982561e-09 5.8170954e-09 1.0018961e-08 -379.62385 0 Loop time of 7.44734 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.623337206 -379.623846203 -379.623846203 Force two-norm initial, final = 0.617349 1.07768e-11 Force max component initial, final = 0.561114 8.83728e-12 Final line search alpha, max atom move = 1 8.83728e-12 Iterations, force evaluations = 868 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6009 | 5.6009 | 5.6009 | 0.0 | 75.21 Neigh | 0.2869 | 0.2869 | 0.2869 | 0.0 | 3.85 Comm | 0.39638 | 0.39638 | 0.39638 | 0.0 | 5.32 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.02 Other | | 1.161 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1611002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611002 -379.5789 -379.5789 9.7094255 -431.20978 182.55768 277.78038 -379.5789 0 1611100 -379.57943 -379.57943 4.3255054 2.9161764 18.782681 -8.7223415 -379.57943 0 1611200 -379.57943 -379.57943 -0.65078198 -2.0711688 0.10854193 0.010280958 -379.57943 0 1611300 -379.57943 -379.57943 0.36165062 1.7011142 0.63754153 -1.2537038 -379.57943 0 1611400 -379.57943 -379.57943 0.00056767441 -0.13168688 0.12090778 0.012482129 -379.57943 0 1611500 -379.57943 -379.57943 1.3058837e-05 0.00043218038 0.00059246781 -0.00098547168 -379.57943 0 1611503 -379.57943 -379.57943 -0.00039867057 -0.00018336867 -0.0006048886 -0.00040775444 -379.57943 0 Loop time of 4.38318 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.578896983 -379.579429767 -379.579429767 Force two-norm initial, final = 0.493148 7.60751e-07 Force max component initial, final = 0.380354 5.33506e-07 Final line search alpha, max atom move = 1 5.33506e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7231 | 3.7231 | 3.7231 | 0.0 | 84.94 Neigh | 0.27352 | 0.27352 | 0.27352 | 0.0 | 6.24 Comm | 0.062332 | 0.062332 | 0.062332 | 0.0 | 1.42 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.02 Other | | 0.3229 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1611503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611503 -379.54501 -379.54501 -9.6402504 -303.54339 82.087331 192.53531 -379.54501 0 1611600 -379.54527 -379.54527 -2.0916914 -6.4368412 -4.6866482 4.8484152 -379.54527 0 1611700 -379.54527 -379.54527 -0.52152903 -0.52716655 -0.039314954 -0.99810558 -379.54527 0 1611800 -379.54527 -379.54527 -0.030037928 -0.52710223 0.12734986 0.30963858 -379.54527 0 1611900 -379.54527 -379.54527 -0.10781961 0.6633694 -0.5616887 -0.42513953 -379.54527 0 1612000 -379.54527 -379.54527 -0.14785219 -0.039107852 -0.45426955 0.049820836 -379.54527 0 1612100 -379.54527 -379.54527 0.31395666 0.032885691 0.3091953 0.59978899 -379.54527 0 1612200 -379.54527 -379.54527 0.0024383644 -0.00032642232 0.019458024 -0.011816509 -379.54527 0 1612300 -379.54527 -379.54527 0.0013124817 0.00055511943 0.0010201173 0.0023622085 -379.54527 0 1612400 -379.54527 -379.54527 1.4163664e-05 6.6181576e-05 6.455465e-06 -3.014605e-05 -379.54527 0 1612500 -379.54527 -379.54527 1.3963617e-07 1.79845e-06 -4.5176651e-07 -9.27775e-07 -379.54527 0 1612576 -379.54527 -379.54527 1.0023491e-07 1.1171874e-07 9.5475925e-08 9.3510076e-08 -379.54527 0 Loop time of 9.08738 on 1 procs for 1073 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.545011577 -379.545269376 -379.545269376 Force two-norm initial, final = 0.336495 2.35587e-10 Force max component initial, final = 0.267756 9.85594e-11 Final line search alpha, max atom move = 1 9.85594e-11 Iterations, force evaluations = 1073 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.602 | 7.602 | 7.602 | 0.0 | 83.65 Neigh | 0.16241 | 0.16241 | 0.16241 | 0.0 | 1.79 Comm | 0.27495 | 0.27495 | 0.27495 | 0.0 | 3.03 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0023813 | 0.0023813 | 0.0023813 | 0.0 | 0.03 Other | | 1.045 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1612576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612576 -379.52422 -379.52422 -9.8534665 -297.77612 144.06792 124.1478 -379.52422 0 1612600 -379.52434 -379.52434 0.14476439 -2.8967338 11.429434 -8.0984073 -379.52434 0 1612700 -379.52435 -379.52435 0.83121498 -0.5964047 3.5482021 -0.45815249 -379.52435 0 1612800 -379.52435 -379.52435 -0.61012105 -0.98600358 -0.27683035 -0.56752921 -379.52435 0 1612900 -379.52435 -379.52435 -0.19748539 0.16984061 -0.42825747 -0.33403931 -379.52435 0 1613000 -379.52435 -379.52435 0.087969313 0.13029268 0.012685733 0.12092953 -379.52435 0 1613100 -379.52435 -379.52435 0.00026464035 0.00021005748 0.00012432081 0.00045954277 -379.52435 0 1613200 -379.52435 -379.52435 9.9512438e-07 3.9894829e-07 2.6444945e-06 -5.8069659e-08 -379.52435 0 1613300 -379.52435 -379.52435 9.1829561e-09 7.5776866e-09 -5.4807827e-08 7.4779009e-08 -379.52435 0 1613368 -379.52435 -379.52435 -1.1890203e-08 -1.1915259e-08 -3.273741e-09 -2.0481609e-08 -379.52435 0 Loop time of 6.61476 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 = -379.524223568 -379.524351924 -379.524351924 Force two-norm initial, final = 0.316445 2.65045e-11 Force max component initial, final = 0.262668 1.80658e-11 Final line search alpha, max atom move = 1 1.80658e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.036 | 6.036 | 6.036 | 0.0 | 91.25 Neigh | 0.060712 | 0.060712 | 0.060712 | 0.0 | 0.92 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 1.88 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.03 Other | | 0.392 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1613368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613368 -379.51935 -379.51935 -39.629023 -142.10019 37.847706 -14.634583 -379.51935 0 1613400 -379.51936 -379.51936 1.3743752 0.33306844 4.2684721 -0.47841508 -379.51936 0 1613500 -379.51936 -379.51936 0.071605059 0.14535283 0.11881895 -0.049356597 -379.51936 0 1613600 -379.51936 -379.51936 0.031184654 -0.055699026 0.073047087 0.076205902 -379.51936 0 1613700 -379.51936 -379.51936 0.0010904925 0.0020103173 0.0015691281 -0.00030796791 -379.51936 0 1613800 -379.51936 -379.51936 -1.5031873e-06 1.2198177e-06 8.940449e-06 -1.4669828e-05 -379.51936 0 1613811 -379.51936 -379.51936 2.0057617e-06 1.7696311e-06 2.4000364e-06 1.8476176e-06 -379.51936 0 Loop time of 3.6836 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519354324 -379.519364009 -379.519364009 Force two-norm initial, final = 0.131247 4.41869e-09 Force max component initial, final = 0.125346 2.11692e-09 Final line search alpha, max atom move = 1 2.11692e-09 Iterations, force evaluations = 443 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2726 | 3.2726 | 3.2726 | 0.0 | 88.84 Neigh | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.05 Comm | 0.088865 | 0.088865 | 0.088865 | 0.0 | 2.41 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.3193 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613811 -379.53094 -379.53094 -22.994835 101.52308 -68.595369 -101.91222 -379.53094 0 1613900 -379.53098 -379.53098 0.69592468 3.0600923 -0.47695153 -0.4953667 -379.53098 0 1614000 -379.53098 -379.53098 0.17118124 -0.17859459 0.43189113 0.26024717 -379.53098 0 1614100 -379.53098 -379.53098 0.0048543963 -0.0042209452 0.016973886 0.001810248 -379.53098 0 1614166 -379.53098 -379.53098 0.0049490821 0.0049794474 0.0049786006 0.0048891984 -379.53098 0 Loop time of 3.05421 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530940503 -379.530978636 -379.530978636 Force two-norm initial, final = 0.143442 8.74664e-06 Force max component initial, final = 0.0898935 4.39192e-06 Final line search alpha, max atom move = 1 4.39192e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7598 | 2.7598 | 2.7598 | 0.0 | 90.36 Neigh | 0.085552 | 0.085552 | 0.085552 | 0.0 | 2.80 Comm | 0.05693 | 0.05693 | 0.05693 | 0.0 | 1.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.03 Other | | 0.151 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1614166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614166 -379.55702 -379.55702 -48.572674 258.90321 -173.13235 -231.48889 -379.55702 0 1614200 -379.5572 -379.5572 -19.396302 -13.460689 -17.04416 -27.684056 -379.5572 0 1614300 -379.55722 -379.55722 -0.032549195 -0.91712995 1.4702286 -0.65074626 -379.55722 0 1614400 -379.55722 -379.55722 -0.01609351 0.033560614 -0.042215731 -0.039625413 -379.55722 0 1614500 -379.55722 -379.55722 -0.19788781 -0.21794796 -0.21020089 -0.16551459 -379.55722 0 1614600 -379.55722 -379.55722 0.0091156942 0.0079071882 0.0088194227 0.010620472 -379.55722 0 1614689 -379.55722 -379.55722 6.0801875e-05 -0.00044001328 -0.00030530269 0.00092772159 -379.55722 0 Loop time of 4.57534 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 = -379.557017658 -379.557217589 -379.557217589 Force two-norm initial, final = 0.348575 9.72696e-07 Force max component initial, final = 0.228366 8.18336e-07 Final line search alpha, max atom move = 1 8.18336e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7621 | 3.7621 | 3.7621 | 0.0 | 82.23 Neigh | 0.21825 | 0.21825 | 0.21825 | 0.0 | 4.77 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 2.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.02 Other | | 0.4775 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1614689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614689 -379.5954 -379.5954 -93.723487 338.45674 -273.63134 -345.99586 -379.5954 0 1614700 -379.59572 -379.59572 -12.163389 53.436314 84.821928 -174.74841 -379.59572 0 1614800 -379.59586 -379.59586 1.7842108 7.7330868 2.4886652 -4.8691197 -379.59586 0 1614900 -379.59586 -379.59586 -0.0066621211 -0.028940298 0.070781163 -0.061827228 -379.59586 0 1614993 -379.59586 -379.59586 -0.052488065 -0.019608051 -0.061758848 -0.076097297 -379.59586 0 Loop time of 2.76866 on 1 procs for 304 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 = -379.595402179 -379.595856161 -379.595856161 Force two-norm initial, final = 0.500559 8.94611e-05 Force max component initial, final = 0.305174 6.71225e-05 Final line search alpha, max atom move = 1 6.71225e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2936 | 2.2936 | 2.2936 | 0.0 | 82.84 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 6.97 Comm | 0.084589 | 0.084589 | 0.084589 | 0.0 | 3.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.02 Other | | 0.1967 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1614993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614993 -379.64302 -379.64302 -110.1286 456.38433 -367.93283 -418.83729 -379.64302 0 1615000 -379.64349 -379.64349 -4.9409262 15.632401 12.092403 -42.547582 -379.64349 0 1615100 -379.64371 -379.64371 -12.699668 -30.1241 5.0441736 -13.019078 -379.64371 0 1615200 -379.64372 -379.64372 -0.25315333 0.16161579 -0.46061197 -0.46046381 -379.64372 0 1615300 -379.64372 -379.64372 0.050832031 0.12062182 0.025043129 0.0068311482 -379.64372 0 1615400 -379.64372 -379.64372 -0.069977589 -0.024172203 -0.12146249 -0.064298076 -379.64372 0 1615500 -379.64372 -379.64372 7.164151e-05 -0.0018914743 0.0014071132 0.00069928557 -379.64372 0 1615600 -379.64372 -379.64372 1.0927505e-07 -1.0410102e-07 -1.6148215e-06 2.0467477e-06 -379.64372 0 1615700 -379.64372 -379.64372 3.0212198e-09 -6.8598499e-08 2.1031926e-08 5.6630233e-08 -379.64372 0 1615712 -379.64372 -379.64372 -2.2403026e-08 -4.9124562e-08 -3.6370943e-08 1.8286428e-08 -379.64372 0 Loop time of 6.4375 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.643023378 -379.643716728 -379.643716728 Force two-norm initial, final = 0.64714 5.7381e-11 Force max component initial, final = 0.402509 4.33115e-11 Final line search alpha, max atom move = 1 4.33115e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2783 | 5.2783 | 5.2783 | 0.0 | 81.99 Neigh | 0.38394 | 0.38394 | 0.38394 | 0.0 | 5.96 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 2.72 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.02 Other | | 0.5985 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 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 : 1615712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615712 -379.69323 -379.69323 -88.94609 620.29983 -452.78745 -434.35065 -379.69323 0 1615800 -379.69403 -379.69403 -2.9418673 -2.5913302 -2.7687047 -3.4655671 -379.69403 0 1615900 -379.69405 -379.69405 0.17539574 0.70283612 -0.32383707 0.14718817 -379.69405 0 1616000 -379.69405 -379.69405 0.037335803 0.0090030235 0.084534384 0.018470001 -379.69405 0 1616100 -379.69405 -379.69405 0.0016822859 0.0016404009 0.0016389199 0.0017675368 -379.69405 0 1616200 -379.69405 -379.69405 1.8460964e-05 5.1383217e-05 8.5041999e-06 -4.5045245e-06 -379.69405 0 1616300 -379.69405 -379.69405 -2.1365648e-08 -3.7696101e-08 -4.7775055e-09 -2.1623337e-08 -379.69405 0 1616329 -379.69405 -379.69405 8.0925502e-09 1.8874959e-09 2.5376042e-09 1.985255e-08 -379.69405 0 Loop time of 5.43633 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.693229574 -379.694046928 -379.694046928 Force two-norm initial, final = 0.788649 2.84556e-11 Force max component initial, final = 0.547028 1.75092e-11 Final line search alpha, max atom move = 1 1.75092e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.171 | 4.171 | 4.171 | 0.0 | 76.73 Neigh | 0.25332 | 0.25332 | 0.25332 | 0.0 | 4.66 Comm | 0.28581 | 0.28581 | 0.28581 | 0.0 | 5.26 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.40 Other | | 0.7042 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 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 : 1616329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616329 -379.73871 -379.73871 -173.31714 553.98804 -566.62688 -507.31258 -379.73871 0 1616400 -379.73957 -379.73957 24.351239 36.618344 49.660721 -13.225346 -379.73957 0 1616500 -379.73964 -379.73964 3.90385 5.110224 4.5136897 2.0876361 -379.73964 0 1616600 -379.73964 -379.73964 1.023743 -0.86466451 3.3848744 0.55101925 -379.73964 0 1616700 -379.73964 -379.73964 -0.69798342 -1.1650355 -0.069860516 -0.85905423 -379.73964 0 1616800 -379.73965 -379.73965 -0.10485754 -0.10053477 -0.47590703 0.26186919 -379.73965 0 1616900 -379.73965 -379.73965 -0.026834827 -0.00026415546 -0.026223745 -0.054016581 -379.73965 0 1617000 -379.73965 -379.73965 -0.0026686873 0.0093011388 -0.0051686046 -0.012138596 -379.73965 0 1617100 -379.73965 -379.73965 -2.7181692e-07 1.1218006e-05 8.8659658e-06 -2.0899422e-05 -379.73965 0 1617108 -379.73965 -379.73965 -2.7049108e-09 -1.525847e-07 1.7750275e-07 -3.3032782e-08 -379.73965 0 Loop time of 7.38344 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.738710938 -379.739645099 -379.739645099 Force two-norm initial, final = 0.839467 2.40369e-10 Force max component initial, final = 0.499661 1.56548e-10 Final line search alpha, max atom move = 1 1.56548e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.659 | 5.659 | 5.659 | 0.0 | 76.64 Neigh | 0.82775 | 0.82775 | 0.82775 | 0.0 | 11.21 Comm | 0.34769 | 0.34769 | 0.34769 | 0.0 | 4.71 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.02 Other | | 0.5469 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 188 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617108 -379.77308 -379.77308 -105.91636 656.57062 -580.78324 -393.53645 -379.77308 0 1617200 -379.77374 -379.77374 4.807068 -0.6163696 6.3300237 8.7075499 -379.77374 0 1617300 -379.77376 -379.77376 5.2697969 11.284362 1.4701196 3.054909 -379.77376 0 1617400 -379.77376 -379.77376 -0.084888747 -0.33271891 0.12513583 -0.047083158 -379.77376 0 1617500 -379.77376 -379.77376 0.011362782 0.15374262 -0.12832153 0.0086672538 -379.77376 0 1617600 -379.77376 -379.77376 2.9940397e-05 0.00022448959 0.00020332822 -0.00033799662 -379.77376 0 1617653 -379.77376 -379.77376 -9.4628962e-06 -3.4871427e-05 -8.092408e-05 8.7406818e-05 -379.77376 0 Loop time of 4.96523 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773083983 -379.773764441 -379.773764441 Force two-norm initial, final = 0.852661 1.17466e-07 Force max component initial, final = 0.578899 7.70719e-08 Final line search alpha, max atom move = 1 7.70719e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0256 | 4.0256 | 4.0256 | 0.0 | 81.08 Neigh | 0.40047 | 0.40047 | 0.40047 | 0.0 | 8.07 Comm | 0.19001 | 0.19001 | 0.19001 | 0.0 | 3.83 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.03 Other | | 0.3477 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 88 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 : 1617653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617653 -379.78856 -379.78856 20.125177 754.82085 -584.44624 -109.99907 -379.78856 0 1617700 -379.78884 -379.78884 19.475497 20.75133 6.4366515 31.238509 -379.78884 0 1617800 -379.78884 -379.78884 -0.19697308 0.17209428 -0.27211674 -0.49089676 -379.78884 0 1617900 -379.78884 -379.78884 -0.039884615 -0.13709153 0.08896344 -0.071525753 -379.78884 0 1618000 -379.78884 -379.78884 0.0092781737 -0.022001733 -0.0067888473 0.056625102 -379.78884 0 1618100 -379.78884 -379.78884 -0.00023154613 -0.00014799793 -0.00048376408 -6.2876368e-05 -379.78884 0 1618200 -379.78884 -379.78884 3.1366221e-07 -4.8426092e-06 6.5161828e-06 -7.3258698e-07 -379.78884 0 1618279 -379.78884 -379.78884 6.1394324e-08 9.3207095e-08 5.5985278e-08 3.4990601e-08 -379.78884 0 Loop time of 5.39122 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.788561128 -379.788843142 -379.788843142 Force two-norm initial, final = 0.847944 1.06145e-10 Force max component initial, final = 0.665473 8.21412e-11 Final line search alpha, max atom move = 1 8.21412e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5946 | 4.5946 | 4.5946 | 0.0 | 85.22 Neigh | 0.11528 | 0.11528 | 0.11528 | 0.0 | 2.14 Comm | 0.19052 | 0.19052 | 0.19052 | 0.0 | 3.53 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.03 Other | | 0.4892 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 1618279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618279 -379.77325 -379.77325 -19.057436 486.30451 -661.86397 118.38715 -379.77325 0 1618300 -379.77347 -379.77347 17.751593 17.662491 17.380817 18.211472 -379.77347 0 1618400 -379.77349 -379.77349 -0.76673528 2.4225177 0.022604427 -4.745328 -379.77349 0 1618500 -379.77349 -379.77349 0.71067923 1.1588905 0.17687031 0.79627686 -379.77349 0 1618600 -379.77349 -379.77349 0.20962603 0.15921452 0.29321371 0.17644985 -379.77349 0 1618669 -379.77349 -379.77349 -0.0047647991 -0.0072889167 -0.0068920689 -0.00011341178 -379.77349 0 Loop time of 3.37907 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.773252529 -379.773486597 -379.773486597 Force two-norm initial, final = 0.732692 1.38301e-05 Force max component initial, final = 0.583528 6.42425e-06 Final line search alpha, max atom move = 1 6.42425e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9284 | 2.9284 | 2.9284 | 0.0 | 86.66 Neigh | 0.10352 | 0.10352 | 0.10352 | 0.0 | 3.06 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 4.52 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.03 Other | | 0.1932 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 1618669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618669 -379.72419 -379.72419 133.88462 480.16079 -608.80134 530.29442 -379.72419 0 1618700 -379.72516 -379.72516 13.207123 -1.8960371 20.660487 20.856921 -379.72516 0 1618800 -379.72525 -379.72525 -1.5320568 0.36772095 -2.0703245 -2.8935668 -379.72525 0 1618900 -379.72526 -379.72526 -1.5501575 14.542599 -7.3718347 -11.821237 -379.72526 0 1619000 -379.72526 -379.72526 -0.80913356 -0.081944184 -1.3442061 -1.0012504 -379.72526 0 1619100 -379.72526 -379.72526 0.15096411 -0.095650668 0.33829625 0.21024676 -379.72526 0 1619167 -379.72526 -379.72526 -1.1373712e-05 0.0004672486 -0.00023834095 -0.00026302878 -379.72526 0 Loop time of 4.75315 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.724185707 -379.725260119 -379.725260119 Force two-norm initial, final = 0.83988 2.29397e-06 Force max component initial, final = 0.536738 4.97087e-07 Final line search alpha, max atom move = 1 4.97087e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7133 | 3.7133 | 3.7133 | 0.0 | 78.12 Neigh | 0.53883 | 0.53883 | 0.53883 | 0.0 | 11.34 Comm | 0.173 | 0.173 | 0.173 | 0.0 | 3.64 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.017517 | 0.017517 | 0.017517 | 0.0 | 0.37 Other | | 0.3103 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 1619167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619167 -379.63827 -379.63827 248.92327 421.36712 -547.57755 872.98025 -379.63827 0 1619200 -379.64058 -379.64058 109.80502 97.559313 83.597677 148.25808 -379.64058 0 1619300 -379.64075 -379.64075 18.684824 31.427995 7.9794353 16.647042 -379.64075 0 1619400 -379.64077 -379.64077 0.98962517 0.08449512 0.67777773 2.2066027 -379.64077 0 1619500 -379.64077 -379.64077 0.39597844 1.4126493 0.35188501 -0.57659898 -379.64077 0 1619600 -379.64077 -379.64077 0.065339954 -0.011345602 0.30549384 -0.098128379 -379.64077 0 1619700 -379.64077 -379.64077 0.010556774 0.0084514902 0.012994998 0.010223834 -379.64077 0 1619800 -379.64077 -379.64077 2.6338178e-05 -7.4779996e-05 -9.0622047e-05 0.00024441658 -379.64077 0 1619900 -379.64077 -379.64077 1.4958567e-05 1.5605035e-05 1.7255795e-05 1.2014872e-05 -379.64077 0 1620000 -379.64077 -379.64077 -5.1474596e-08 -2.8641819e-08 -5.1449653e-08 -7.4332316e-08 -379.64077 0 1620046 -379.64077 -379.64077 -4.0265922e-10 -8.5636334e-10 2.4054512e-09 -2.7570655e-09 -379.64077 0 Loop time of 7.8798 on 1 procs for 879 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 = -379.638268327 -379.64076873 -379.64076873 Force two-norm initial, final = 1.00972 3.79218e-12 Force max component initial, final = 0.769722 2.43065e-12 Final line search alpha, max atom move = 1 2.43065e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6112 | 6.6112 | 6.6112 | 0.0 | 83.90 Neigh | 0.44066 | 0.44066 | 0.44066 | 0.0 | 5.59 Comm | 0.20131 | 0.20131 | 0.20131 | 0.0 | 2.55 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 0.03 Other | | 0.6241 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 107 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 : 1620046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620046 -379.51641 -379.51641 223.84453 108.61575 -526.58533 1089.5032 -379.51641 0 1620100 -379.52025 -379.52025 79.212626 90.27447 83.240276 64.123131 -379.52025 0 1620200 -379.52053 -379.52053 -6.8547797 -5.3871715 -26.212543 11.035375 -379.52053 0 1620300 -379.52053 -379.52053 -0.31183808 -0.26793233 -0.55609099 -0.11149092 -379.52053 0 1620400 -379.52053 -379.52053 -0.02040787 0.025463883 0.023899166 -0.11058666 -379.52053 0 1620500 -379.52053 -379.52053 0.014251529 0.018812611 0.010144679 0.013797298 -379.52053 0 1620600 -379.52053 -379.52053 -0.0021260444 -0.0020100687 -0.0005619685 -0.0038060961 -379.52053 0 1620700 -379.52053 -379.52053 1.2202098e-06 -0.0012143901 0.00037754295 0.0008405078 -379.52053 0 1620800 -379.52053 -379.52053 -1.2193702e-07 -3.1578869e-07 7.9260818e-08 -1.292832e-07 -379.52053 0 1620900 -379.52053 -379.52053 3.5334224e-09 -1.3938666e-08 2.0039009e-09 2.2535032e-08 -379.52053 0 1620941 -379.52053 -379.52053 2.9749025e-08 4.288285e-08 -4.912928e-08 9.5493505e-08 -379.52053 0 Loop time of 7.91086 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 = -379.51641429 -379.520533311 -379.520533311 Force two-norm initial, final = 1.11885 1.05933e-10 Force max component initial, final = 0.960812 8.41954e-11 Final line search alpha, max atom move = 1 8.41954e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6244 | 6.6244 | 6.6244 | 0.0 | 83.74 Neigh | 0.4586 | 0.4586 | 0.4586 | 0.0 | 5.80 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 1.92 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.018326 | 0.018326 | 0.018326 | 0.0 | 0.23 Other | | 0.6574 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 1620941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620941 -379.36437 -379.36437 285.30671 -67.189044 -454.30992 1377.4191 -379.36437 0 1621000 -379.37039 -379.37039 36.827699 3.1381252 9.2432185 98.101752 -379.37039 0 1621100 -379.37061 -379.37061 -9.9019029 11.414012 -1.3421007 -39.77762 -379.37061 0 1621200 -379.37061 -379.37061 -0.051812417 -0.025575172 -0.18511302 0.055250946 -379.37061 0 1621300 -379.37062 -379.37062 -0.76346517 -0.9390203 -1.0139208 -0.33745441 -379.37062 0 1621400 -379.37062 -379.37062 -0.013235862 -0.014986288 -0.018362194 -0.0063591043 -379.37062 0 1621468 -379.37062 -379.37062 -0.00016063279 0.00023099926 -0.0010149326 0.00030203496 -379.37062 0 Loop time of 5.05985 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364366145 -379.370615439 -379.370615439 Force two-norm initial, final = 1.34225 1.48389e-06 Force max component initial, final = 1.21493 8.95547e-07 Final line search alpha, max atom move = 1 8.95547e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8166 | 3.8166 | 3.8166 | 0.0 | 75.43 Neigh | 0.60231 | 0.60231 | 0.60231 | 0.0 | 11.90 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 3.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.02 Other | | 0.4716 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 139 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 : 1621468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621468 -379.192 -379.192 330.68345 -223.59857 -379.06573 1594.7146 -379.192 0 1621500 -379.19938 -379.19938 -33.474642 -6.3646298 17.758929 -111.81823 -379.19938 0 1621600 -379.19993 -379.19993 -5.8095012 13.419387 -8.5147249 -22.333165 -379.19993 0 1621700 -379.20001 -379.20001 0.19638948 2.9093373 4.8294801 -7.149649 -379.20001 0 1621800 -379.20001 -379.20001 -0.76937148 -2.1668271 -1.6054718 1.4641845 -379.20001 0 1621900 -379.20001 -379.20001 0.17024683 0.20359411 0.10344298 0.20370339 -379.20001 0 1622000 -379.20001 -379.20001 0.087214442 0.048685453 0.17327947 0.039678407 -379.20001 0 1622100 -379.20001 -379.20001 0.0055951371 0.01950434 0.015926244 -0.018645173 -379.20001 0 1622200 -379.20001 -379.20001 -3.2871593e-05 -5.3138747e-05 4.8058012e-05 -9.3534043e-05 -379.20001 0 1622262 -379.20001 -379.20001 -1.0691995e-08 -1.2284659e-06 6.6649126e-07 5.2989867e-07 -379.20001 0 Loop time of 7.29473 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.191997412 -379.200008179 -379.200008179 Force two-norm initial, final = 1.53003 1.77935e-09 Force max component initial, final = 1.40691 1.08428e-09 Final line search alpha, max atom move = 1 1.08428e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5762 | 5.5762 | 5.5762 | 0.0 | 76.44 Neigh | 0.68441 | 0.68441 | 0.68441 | 0.0 | 9.38 Comm | 0.31666 | 0.31666 | 0.31666 | 0.0 | 4.34 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Modify | 0.034236 | 0.034236 | 0.034236 | 0.0 | 0.47 Other | | 0.6828 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 145 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 : 1622262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622262 -379.00994 -379.00994 427.20923 -324.9915 -307.20389 1913.8231 -379.00994 0 1622300 -379.0192 -379.0192 -32.320766 -33.814783 -101.77801 38.6305 -379.0192 0 1622400 -379.0201 -379.0201 -9.7839424 -42.230052 -30.429072 43.307296 -379.0201 0 1622500 -379.02015 -379.02015 -0.48968671 -0.73557427 -0.64149329 -0.091992563 -379.02015 0 1622600 -379.02016 -379.02016 -3.3098165 -0.62794969 0.91569252 -10.217192 -379.02016 0 1622700 -379.02016 -379.02016 -3.0403194 -3.3702159 -4.3866379 -1.3641043 -379.02016 0 1622800 -379.02016 -379.02016 0.16177192 0.0051683192 0.017045157 0.46310229 -379.02016 0 1622900 -379.02016 -379.02016 0.25243731 0.82625411 0.91768542 -0.98662761 -379.02016 0 1622991 -379.02016 -379.02016 -0.01833935 -0.021502116 0.0098974489 -0.043413384 -379.02016 0 Loop time of 7.04803 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.00993902 -379.020162123 -379.020162123 Force two-norm initial, final = 1.8042 5.88532e-05 Force max component initial, final = 1.6889 3.8303e-05 Final line search alpha, max atom move = 1 3.8303e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3986 | 5.3986 | 5.3986 | 0.0 | 76.60 Neigh | 0.77293 | 0.77293 | 0.77293 | 0.0 | 10.97 Comm | 0.32182 | 0.32182 | 0.32182 | 0.0 | 4.57 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.02 Other | | 0.5526 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 196 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622991 -378.8314 -378.8314 475.30521 -325.64145 -243.6239 1995.181 -378.8314 0 1623000 -378.83943 -378.83943 -229.97416 -368.09257 -30.735952 -291.09394 -378.83943 0 1623100 -378.84214 -378.84214 30.591343 47.944951 19.845635 23.983444 -378.84214 0 1623200 -378.84218 -378.84218 5.5443835 6.54377 6.1173134 3.9720669 -378.84218 0 1623300 -378.84218 -378.84218 1.1447272 -3.4417986 3.8208375 3.0551427 -378.84218 0 1623400 -378.84218 -378.84218 0.015554017 -0.011438651 0.022374042 0.035726659 -378.84218 0 1623500 -378.84218 -378.84218 0.0010649549 0.014115577 -0.0095920254 -0.0013286874 -378.84218 0 Loop time of 4.73306 on 1 procs for 509 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 = -378.831395797 -378.842184626 -378.842184626 Force two-norm initial, final = 1.86675 1.52137e-05 Force max component initial, final = 1.76146 1.24709e-05 Final line search alpha, max atom move = 1 1.24709e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8293 | 3.8293 | 3.8293 | 0.0 | 80.90 Neigh | 0.40778 | 0.40778 | 0.40778 | 0.0 | 8.62 Comm | 0.082679 | 0.082679 | 0.082679 | 0.0 | 1.75 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.04 Other | | 0.4114 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 1623500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623500 -378.66442 -378.66442 480.02566 -303.4099 -30.04524 1773.5321 -378.66442 0 1623600 -378.67303 -378.67303 62.098824 94.71673 -11.96367 103.54341 -378.67303 0 1623700 -378.67324 -378.67324 -1.5954362 -12.738868 -5.3415751 13.294135 -378.67324 0 1623800 -378.67325 -378.67325 0.24943273 4.554352 -6.7527646 2.9467108 -378.67325 0 1623900 -378.67325 -378.67325 0.055856234 -0.13018681 -0.64484617 0.94260169 -378.67325 0 1624000 -378.67325 -378.67325 -0.014690478 0.088208787 -0.021345419 -0.1109348 -378.67325 0 1624100 -378.67325 -378.67325 0.0071199118 0.018243896 0.013533024 -0.010417185 -378.67325 0 1624200 -378.67325 -378.67325 0.0093642399 0.0085325397 0.0060562015 0.013503979 -378.67325 0 1624300 -378.67325 -378.67325 1.0603152e-07 8.105669e-08 1.7965759e-07 5.7380273e-08 -378.67325 0 1624400 -378.67325 -378.67325 1.5389932e-08 1.927511e-08 -2.3229843e-08 5.0124529e-08 -378.67325 0 1624431 -378.67325 -378.67325 -2.0905115e-09 -3.2526199e-09 -2.6684005e-09 -3.5051401e-10 -378.67325 0 Loop time of 8.25774 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 = -378.664421426 -378.673252512 -378.673252512 Force two-norm initial, final = 1.66164 5.05866e-12 Force max component initial, final = 1.56652 2.8747e-12 Final line search alpha, max atom move = 1 2.8747e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6387 | 6.6387 | 6.6387 | 0.0 | 80.39 Neigh | 0.56268 | 0.56268 | 0.56268 | 0.0 | 6.81 Comm | 0.28984 | 0.28984 | 0.28984 | 0.0 | 3.51 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.22 Other | | 0.7477 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 123 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 : 1624431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624431 -378.50999 -378.50999 313.1917 -481.93168 -155.85332 1577.3601 -378.50999 0 1624500 -378.51676 -378.51676 35.703619 35.753681 15.87827 55.478906 -378.51676 0 1624600 -378.51702 -378.51702 -7.5020823 -2.0225935 -8.0587524 -12.424901 -378.51702 0 1624700 -378.51703 -378.51703 1.409698 -1.407098 2.2771217 3.3590704 -378.51703 0 1624800 -378.51703 -378.51703 1.4250448 0.92046992 -0.3100795 3.6647439 -378.51703 0 1624900 -378.51703 -378.51703 0.001672896 -0.0042441737 -0.0088362716 0.018099133 -378.51703 0 1625000 -378.51703 -378.51703 0.0012494795 -0.0012843764 0.01189059 -0.0068577754 -378.51703 0 1625100 -378.51703 -378.51703 -0.0005481265 -0.0004100336 -0.00063226327 -0.00060208264 -378.51703 0 1625200 -378.51703 -378.51703 -9.7373441e-08 -8.3495338e-08 -4.9253086e-08 -1.593719e-07 -378.51703 0 1625268 -378.51703 -378.51703 2.4782959e-08 1.175088e-08 8.1839639e-09 5.4414034e-08 -378.51703 0 Loop time of 7.70984 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 = -378.509992782 -378.51702882 -378.51702882 Force two-norm initial, final = 1.52752 5.74968e-11 Force max component initial, final = 1.39383 4.80749e-11 Final line search alpha, max atom move = 1 4.80749e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0676 | 6.0676 | 6.0676 | 0.0 | 78.70 Neigh | 0.74449 | 0.74449 | 0.74449 | 0.0 | 9.66 Comm | 0.30452 | 0.30452 | 0.30452 | 0.0 | 3.95 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.018072 | 0.018072 | 0.018072 | 0.0 | 0.23 Other | | 0.5748 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 176 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 : 1625268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625268 -378.37142 -378.37142 330.31582 -337.98183 -113.29254 1442.2218 -378.37142 0 1625300 -378.37668 -378.37668 79.527576 133.29963 -186.3 291.58309 -378.37668 0 1625400 -378.37713 -378.37713 -15.719373 -33.144572 -27.886483 13.872935 -378.37713 0 1625500 -378.37716 -378.37716 -1.5501723 -2.2474087 0.26315938 -2.6662678 -378.37716 0 1625600 -378.37716 -378.37716 -0.25210201 0.25689665 -1.1092034 0.096000725 -378.37716 0 1625700 -378.37716 -378.37716 -0.15228908 -0.15781458 -0.033225081 -0.26582758 -378.37716 0 1625756 -378.37716 -378.37716 0.076240757 0.036153702 0.11727297 0.075295599 -378.37716 0 Loop time of 4.94239 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.371422715 -378.377156833 -378.377156833 Force two-norm initial, final = 1.37096 0.000127529 Force max component initial, final = 1.2748 0.000103688 Final line search alpha, max atom move = 1 0.000103688 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 73.25 Neigh | 0.74106 | 0.74106 | 0.74106 | 0.0 | 14.99 Comm | 0.26769 | 0.26769 | 0.26769 | 0.0 | 5.42 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.037715 | 0.037715 | 0.037715 | 0.0 | 0.76 Other | | 0.2754 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 190 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625756 -378.25562 -378.25562 378.14263 -235.50525 5.8599853 1364.0732 -378.25562 0 1625800 -378.26 -378.26 -13.906742 -13.822295 6.7398225 -34.637754 -378.26 0 1625900 -378.26029 -378.26029 5.4223825 8.7736672 1.5577028 5.9357774 -378.26029 0 1626000 -378.26029 -378.26029 -2.1645065 -0.49667206 0.54296359 -6.5398111 -378.26029 0 1626100 -378.26029 -378.26029 1.1819506 0.41262806 0.80149737 2.3317265 -378.26029 0 1626200 -378.26029 -378.26029 0.002902756 0.015046638 -0.0010640351 -0.0052743351 -378.26029 0 1626300 -378.26029 -378.26029 -0.0012532236 0.00028022706 -0.0012911449 -0.002748753 -378.26029 0 1626314 -378.26029 -378.26029 -0.00058050184 -0.00042248878 -0.001510189 0.00019117227 -378.26029 0 Loop time of 5.06638 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.25561982 -378.260292172 -378.260292172 Force two-norm initial, final = 1.27167 1.43989e-06 Force max component initial, final = 1.2061 1.33567e-06 Final line search alpha, max atom move = 1 1.33567e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0841 | 4.0841 | 4.0841 | 0.0 | 80.61 Neigh | 0.38636 | 0.38636 | 0.38636 | 0.0 | 7.63 Comm | 0.21554 | 0.21554 | 0.21554 | 0.0 | 4.25 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.03 Other | | 0.3788 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1626314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626314 -378.16403 -378.16403 281.64077 -289.11156 19.780124 1114.2537 -378.16403 0 1626400 -378.16703 -378.16703 -14.965757 -28.317578 -58.073786 41.494092 -378.16703 0 1626500 -378.16713 -378.16713 -0.25322201 0.037559089 0.30972512 -1.1069502 -378.16713 0 1626600 -378.16714 -378.16714 -0.55131097 -0.19478135 -0.4348204 -1.0243312 -378.16714 0 1626700 -378.16714 -378.16714 -0.018552695 -0.015242081 -0.019406997 -0.021009007 -378.16714 0 1626799 -378.16714 -378.16714 -4.6916328e-05 -2.4871247e-05 -8.5747687e-05 -3.013005e-05 -378.16714 0 Loop time of 4.71715 on 1 procs for 485 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 = -378.164034 -378.1671433 -378.1671433 Force two-norm initial, final = 1.05538 8.49598e-08 Force max component initial, final = 0.985558 7.58586e-08 Final line search alpha, max atom move = 1 7.58586e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.532 | 3.532 | 3.532 | 0.0 | 74.88 Neigh | 0.58706 | 0.58706 | 0.58706 | 0.0 | 12.45 Comm | 0.17127 | 0.17127 | 0.17127 | 0.0 | 3.63 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.02 Other | | 0.4255 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 146 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 : 1626799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626799 -378.09563 -378.09563 139.6476 -272.32047 -54.335665 745.59893 -378.09563 0 1626800 -378.09576 -378.09576 -107.40791 -111.31097 -59.897154 -151.0156 -378.09576 0 1626900 -378.0972 -378.0972 14.330414 16.494593 13.70176 12.79489 -378.0972 0 1627000 -378.09723 -378.09723 1.7180778 -0.5453147 3.961859 1.7376891 -378.09723 0 1627100 -378.09723 -378.09723 -0.25536359 -0.60996074 0.47660439 -0.63273441 -378.09723 0 1627200 -378.09723 -378.09723 -0.42855443 -0.2857202 -1.0483472 0.048404072 -378.09723 0 1627300 -378.09723 -378.09723 -0.12181913 -0.13758564 -0.050749129 -0.17712261 -378.09723 0 1627400 -378.09723 -378.09723 -0.00088279547 0.017109646 -0.002414436 -0.017343596 -378.09723 0 1627461 -378.09723 -378.09723 -0.00071668286 -0.00046431228 -0.00060147161 -0.0010842647 -378.09723 0 Loop time of 5.78649 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 = -378.095632737 -378.097230939 -378.097230939 Force two-norm initial, final = 0.731803 1.48003e-06 Force max component initial, final = 0.65966 9.59226e-07 Final line search alpha, max atom move = 1 9.59226e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8412 | 4.8412 | 4.8412 | 0.0 | 83.66 Neigh | 0.35402 | 0.35402 | 0.35402 | 0.0 | 6.12 Comm | 0.17446 | 0.17446 | 0.17446 | 0.0 | 3.02 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.03 Other | | 0.415 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1627461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627461 -378.05041 -378.05041 92.195162 -178.57968 -36.227914 491.39308 -378.05041 0 1627500 -378.05121 -378.05121 -31.252833 -14.13963 -8.9148629 -70.704006 -378.05121 0 1627600 -378.05139 -378.05139 21.894423 21.620368 37.116629 6.9462734 -378.05139 0 1627700 -378.05143 -378.05143 -0.9155149 -6.0014457 14.207642 -10.952741 -378.05143 0 1627800 -378.05143 -378.05143 0.089809377 0.39834431 0.085198752 -0.21411493 -378.05143 0 1627900 -378.05143 -378.05143 -0.0042343481 0.015787163 0.012240061 -0.040730268 -378.05143 0 1627904 -378.05143 -378.05143 0.027795249 0.054022801 -0.041782312 0.071145258 -378.05143 0 Loop time of 4.75386 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.050410811 -378.051434613 -378.051434613 Force two-norm initial, final = 0.482089 9.68051e-05 Force max component initial, final = 0.434836 6.29534e-05 Final line search alpha, max atom move = 1 6.29534e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0804 | 3.0804 | 3.0804 | 0.0 | 64.80 Neigh | 1.0542 | 1.0542 | 1.0542 | 0.0 | 22.18 Comm | 0.20677 | 0.20677 | 0.20677 | 0.0 | 4.35 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.02 Other | | 0.4112 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 234 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627904 -378.0299 -378.0299 42.583009 -79.080351 -20.338413 227.16779 -378.0299 0 1628000 -378.03013 -378.03013 13.169745 -7.138523 9.1719076 37.475849 -378.03013 0 1628100 -378.03019 -378.03019 0.033042281 -0.86952617 -1.3707416 2.3393947 -378.03019 0 1628200 -378.03019 -378.03019 0.76229487 -0.92128132 3.1288538 0.079312147 -378.03019 0 1628300 -378.0302 -378.0302 -0.055709162 0.20646699 0.02070169 -0.39429616 -378.0302 0 1628400 -378.0302 -378.0302 0.0009760249 -0.0053248521 0.0047378816 0.0035150453 -378.0302 0 1628500 -378.0302 -378.0302 0.00089432446 -0.00046729063 0.0029251169 0.00022514711 -378.0302 0 1628600 -378.0302 -378.0302 3.4106528e-05 6.1687827e-05 6.3735328e-05 -2.310357e-05 -378.0302 0 1628700 -378.0302 -378.0302 -1.7984447e-09 -4.0505331e-08 -2.5813435e-08 6.0923432e-08 -378.0302 0 1628777 -378.0302 -378.0302 2.5494298e-09 -3.7886782e-09 1.3145907e-08 -1.7089399e-09 -378.0302 0 Loop time of 7.62898 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.029902663 -378.030195567 -378.030195567 Force two-norm initial, final = 0.22282 1.33249e-11 Force max component initial, final = 0.201065 1.16367e-11 Final line search alpha, max atom move = 1 1.16367e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1788 | 6.1788 | 6.1788 | 0.0 | 80.99 Neigh | 0.41907 | 0.41907 | 0.41907 | 0.0 | 5.49 Comm | 0.33417 | 0.33417 | 0.33417 | 0.0 | 4.38 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.01832 | 0.01832 | 0.01832 | 0.0 | 0.24 Other | | 0.6783 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1628777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628777 -378.03352 -378.03352 -54.079178 14.472522 -5.4938931 -171.21616 -378.03352 0 1628800 -378.03357 -378.03357 -3.1985389 -15.294891 -1.2392389 6.9385136 -378.03357 0 1628900 -378.03359 -378.03359 2.2031167 8.6110829 -0.47912616 -1.5226067 -378.03359 0 1629000 -378.0336 -378.0336 -0.61222835 0.88008971 -4.5056189 1.7888441 -378.0336 0 1629100 -378.0336 -378.0336 -0.52045094 -1.2488255 2.7312184 -3.0437457 -378.0336 0 1629200 -378.0336 -378.0336 -0.035734336 0.013853282 -0.043838903 -0.077217387 -378.0336 0 1629292 -378.0336 -378.0336 0.0026270867 0.00436148 -0.00059696767 0.0041167476 -378.0336 0 Loop time of 4.4452 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 = -378.033519236 -378.033597613 -378.033597613 Force two-norm initial, final = 0.155363 5.77743e-06 Force max component initial, final = 0.151561 3.86059e-06 Final line search alpha, max atom move = 1 3.86059e-06 Iterations, force evaluations = 515 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6032 | 3.6032 | 3.6032 | 0.0 | 81.06 Neigh | 0.23972 | 0.23972 | 0.23972 | 0.0 | 5.39 Comm | 0.14861 | 0.14861 | 0.14861 | 0.0 | 3.34 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.017371 | 0.017371 | 0.017371 | 0.0 | 0.39 Other | | 0.4361 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1629292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629292 -378.06113 -378.06113 -78.302057 115.22454 9.3397548 -359.47047 -378.06113 0 1629300 -378.06132 -378.06132 6.4614333 -12.134577 39.133211 -7.6143345 -378.06132 0 1629400 -378.06145 -378.06145 19.978755 7.4129972 23.396324 29.126942 -378.06145 0 1629500 -378.06147 -378.06147 1.2317304 4.7564957 0.67336054 -1.7346651 -378.06147 0 1629600 -378.06147 -378.06147 1.1999839 1.5848526 1.6875582 0.32754089 -378.06147 0 1629700 -378.06147 -378.06147 -0.17921221 -0.25749275 -0.062816123 -0.21732774 -378.06147 0 1629800 -378.06147 -378.06147 -0.011259385 0.10828563 0.038298225 -0.18036201 -378.06147 0 1629900 -378.06147 -378.06147 -0.050363478 -0.062400025 -0.087190967 -0.0014994428 -378.06147 0 1630000 -378.06147 -378.06147 0.0029907028 0.02744744 0.018171527 -0.036646858 -378.06147 0 1630100 -378.06147 -378.06147 0.004096705 0.0013824362 0.0069393297 0.003968349 -378.06147 0 1630200 -378.06147 -378.06147 2.7241018e-06 1.9898534e-07 -2.000569e-05 2.797901e-05 -378.06147 0 1630300 -378.06147 -378.06147 -5.3979329e-07 -6.0149499e-07 -1.0102184e-06 -7.6664499e-09 -378.06147 0 1630349 -378.06147 -378.06147 -3.2383176e-08 -6.6035199e-08 -4.7849538e-08 1.6735209e-08 -378.06147 0 Loop time of 9.01993 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.061126019 -378.061471695 -378.061471695 Force two-norm initial, final = 0.343553 7.49033e-11 Force max component initial, final = 0.31819 5.84424e-11 Final line search alpha, max atom move = 1 5.84424e-11 Iterations, force evaluations = 1057 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8924 | 7.8924 | 7.8924 | 0.0 | 87.50 Neigh | 0.36234 | 0.36234 | 0.36234 | 0.0 | 4.02 Comm | 0.27693 | 0.27693 | 0.27693 | 0.0 | 3.07 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.01 Modify | 0.0023525 | 0.0023525 | 0.0023525 | 0.0 | 0.03 Other | | 0.4854 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 1630349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630349 -378.1128 -378.1128 -125.26594 208.78111 25.167495 -609.74644 -378.1128 0 1630400 -378.11367 -378.11367 7.518953 8.8236463 3.4034497 10.329763 -378.11367 0 1630500 -378.11371 -378.11371 -0.88609649 -2.4501982 -2.9324012 2.7243099 -378.11371 0 1630600 -378.11371 -378.11371 0.29847563 0.50934162 0.28945626 0.096629 -378.11371 0 1630700 -378.11371 -378.11371 0.09200853 0.050367915 0.092247479 0.13341019 -378.11371 0 1630800 -378.11371 -378.11371 -0.0013668726 -0.024843006 -0.0113176 0.032059988 -378.11371 0 1630900 -378.11371 -378.11371 -3.0706741e-05 2.6232961e-05 -2.3149714e-05 -9.5203469e-05 -378.11371 0 1631000 -378.11371 -378.11371 -1.1305545e-06 -1.0679496e-05 8.87641e-06 -1.5885771e-06 -378.11371 0 1631100 -378.11371 -378.11371 5.9094968e-08 5.4897448e-08 1.0469463e-07 1.7692825e-08 -378.11371 0 1631200 -378.11371 -378.11371 -2.4425653e-08 -2.0505998e-08 -3.99992e-08 -1.2771761e-08 -378.11371 0 1631223 -378.11371 -378.11371 9.0288854e-09 4.1067645e-10 5.0850369e-09 2.1590943e-08 -378.11371 0 Loop time of 7.46104 on 1 procs for 874 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.112797547 -378.113709868 -378.113709868 Force two-norm initial, final = 0.588804 2.03591e-11 Force max component initial, final = 0.539661 1.91101e-11 Final line search alpha, max atom move = 1 1.91101e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.639 | 5.639 | 5.639 | 0.0 | 75.58 Neigh | 0.25188 | 0.25188 | 0.25188 | 0.0 | 3.38 Comm | 0.46606 | 0.46606 | 0.46606 | 0.0 | 6.25 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Modify | 0.034471 | 0.034471 | 0.034471 | 0.0 | 0.46 Other | | 1.069 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1631223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631223 -378.18931 -378.18931 -245.40714 141.01303 31.794746 -909.02918 -378.18931 0 1631300 -378.19135 -378.19135 -15.5041 -21.489734 -12.545747 -12.476817 -378.19135 0 1631400 -378.19142 -378.19142 3.5742683 -1.5615949 3.7870673 8.4973325 -378.19142 0 1631500 -378.19142 -378.19142 0.81067434 0.95592745 0.72008719 0.75600839 -378.19142 0 1631600 -378.19142 -378.19142 0.0097174956 0.059317069 -0.28747596 0.25731138 -378.19142 0 1631700 -378.19142 -378.19142 -0.00018679789 0.00098232227 -0.00046204896 -0.001080667 -378.19142 0 1631800 -378.19142 -378.19142 -0.00023297903 -0.00027847682 -0.00016241357 -0.0002580467 -378.19142 0 1631900 -378.19142 -378.19142 -6.5254278e-07 -1.648425e-06 4.6523352e-07 -7.7443686e-07 -378.19142 0 1632000 -378.19142 -378.19142 9.5082508e-09 -8.7862141e-09 -1.0983698e-08 4.8294664e-08 -378.19142 0 1632036 -378.19142 -378.19142 -3.0155537e-09 1.2990276e-09 3.577445e-09 -1.3923134e-08 -378.19142 0 Loop time of 7.07453 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.189311022 -378.19142093 -378.19142093 Force two-norm initial, final = 0.843014 1.3252e-11 Force max component initial, final = 0.804438 1.23214e-11 Final line search alpha, max atom move = 1 1.23214e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7925 | 5.7925 | 5.7925 | 0.0 | 81.88 Neigh | 0.33371 | 0.33371 | 0.33371 | 0.0 | 4.72 Comm | 0.29335 | 0.29335 | 0.29335 | 0.0 | 4.15 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.03 Other | | 0.6527 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1632036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632036 -378.29081 -378.29081 -293.37156 206.40455 51.593019 -1138.1123 -378.29081 0 1632100 -378.29403 -378.29403 -19.451904 13.701702 -27.86475 -44.192665 -378.29403 0 1632200 -378.29414 -378.29414 -9.7731222 -18.437943 -8.5702959 -2.3111277 -378.29414 0 1632300 -378.29415 -378.29415 -4.1027755 -1.6594608 -8.7416888 -1.9071768 -378.29415 0 1632400 -378.29415 -378.29415 0.017637971 0.051319244 0.0034545526 -0.0018598832 -378.29415 0 1632500 -378.29415 -378.29415 0.0008229302 0.0027807036 0.0011906974 -0.0015026104 -378.29415 0 1632520 -378.29415 -378.29415 0.013866022 -0.044136375 0.037254839 0.048479602 -378.29415 0 Loop time of 4.96181 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 = -378.290813486 -378.294154081 -378.294154081 Force two-norm initial, final = 1.061 6.70502e-05 Force max component initial, final = 1.00692 4.28932e-05 Final line search alpha, max atom move = 1 4.28932e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4145 | 3.4145 | 3.4145 | 0.0 | 68.82 Neigh | 0.91333 | 0.91333 | 0.91333 | 0.0 | 18.41 Comm | 0.22347 | 0.22347 | 0.22347 | 0.0 | 4.50 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.02 Other | | 0.4092 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 202 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632520 -378.4153 -378.4153 -288.68624 284.47561 80.880177 -1231.4145 -378.4153 0 1632600 -378.41958 -378.41958 59.937934 18.069342 9.091656 152.6528 -378.41958 0 1632700 -378.41976 -378.41976 15.639503 -1.0759939 0.6995053 47.294999 -378.41976 0 1632800 -378.41978 -378.41978 -1.8732061 -2.2430704 -4.3065717 0.93002381 -378.41978 0 1632900 -378.41978 -378.41978 0.44010509 0.32447389 0.6250988 0.37074259 -378.41978 0 1633000 -378.41978 -378.41978 0.82769316 0.63225288 0.84204927 1.0087773 -378.41978 0 1633100 -378.41978 -378.41978 -0.0039311638 -0.0049479687 0.0017346246 -0.0085801474 -378.41978 0 1633200 -378.41978 -378.41978 -0.00020575901 -0.00033656141 -0.00068028863 0.00039957302 -378.41978 0 1633249 -378.41978 -378.41978 -1.921739e-07 1.4760291e-05 -2.3910841e-05 8.5740288e-06 -378.41978 0 Loop time of 7.91106 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.415295849 -378.419780243 -378.419780243 Force two-norm initial, final = 1.1671 1.01211e-07 Force max component initial, final = 1.08915 2.37034e-08 Final line search alpha, max atom move = 1 2.37034e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0907 | 5.0907 | 5.0907 | 0.0 | 64.35 Neigh | 1.7829 | 1.7829 | 1.7829 | 0.0 | 22.54 Comm | 0.40905 | 0.40905 | 0.40905 | 0.0 | 5.17 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.23 Other | | 0.6102 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 408 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633249 -378.56066 -378.56066 -279.8199 426.04488 115.12357 -1380.6281 -378.56066 0 1633300 -378.56591 -378.56591 38.561237 98.14036 131.87117 -114.32782 -378.56591 0 1633400 -378.56633 -378.56633 -3.749817 2.3444634 10.418589 -24.012504 -378.56633 0 1633500 -378.56636 -378.56636 2.9099527 4.355787 -1.8248062 6.1988772 -378.56636 0 1633600 -378.56636 -378.56636 0.038865441 0.04126429 0.042137912 0.03319412 -378.56636 0 1633700 -378.56636 -378.56636 -0.0010579328 -2.8750262e-05 -0.0015231076 -0.0016219405 -378.56636 0 1633800 -378.56636 -378.56636 0.00037010121 -7.3652008e-05 0.00021487617 0.00096907946 -378.56636 0 1633900 -378.56636 -378.56636 -1.7615678e-05 -1.561732e-05 -2.0367329e-05 -1.6862385e-05 -378.56636 0 1634000 -378.56636 -378.56636 -2.4086264e-07 -4.9911505e-08 -3.5991055e-07 -3.1276588e-07 -378.56636 0 1634072 -378.56636 -378.56636 -2.5444872e-08 -5.0295536e-08 3.4426914e-09 -2.9481772e-08 -378.56636 0 Loop time of 7.57865 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.560656515 -378.566362533 -378.566362533 Force two-norm initial, final = 1.33417 5.41874e-11 Force max component initial, final = 1.22073 4.4449e-11 Final line search alpha, max atom move = 1 4.4449e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8833 | 5.8833 | 5.8833 | 0.0 | 77.63 Neigh | 0.77507 | 0.77507 | 0.77507 | 0.0 | 10.23 Comm | 0.30453 | 0.30453 | 0.30453 | 0.0 | 4.02 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.02 Other | | 0.6136 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 185 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634072 -378.72119 -378.72119 -303.82047 438.46189 151.47742 -1501.4007 -378.72119 0 1634100 -378.72717 -378.72717 145.55265 144.73118 152.4457 139.48107 -378.72717 0 1634200 -378.72812 -378.72812 4.554261 -7.7034722 5.4042665 15.961989 -378.72812 0 1634300 -378.72815 -378.72815 -2.3347278 -5.4650428 -0.74846842 -0.79067212 -378.72815 0 1634400 -378.72815 -378.72815 -0.56406555 0.0070291273 2.7231612 -4.422387 -378.72815 0 1634500 -378.72815 -378.72815 -0.30564462 0.58469534 -0.11938539 -1.3822438 -378.72815 0 1634600 -378.72815 -378.72815 0.051989105 -0.060289557 0.49631883 -0.28006196 -378.72815 0 1634695 -378.72815 -378.72815 -0.0014652829 -0.034140128 -0.0060314351 0.035775715 -378.72815 0 Loop time of 5.83744 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.721194657 -378.728150418 -378.728150418 Force two-norm initial, final = 1.44762 4.6686e-05 Force max component initial, final = 1.32713 3.16278e-05 Final line search alpha, max atom move = 1 3.16278e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4997 | 4.4997 | 4.4997 | 0.0 | 77.08 Neigh | 0.58651 | 0.58651 | 0.58651 | 0.0 | 10.05 Comm | 0.25989 | 0.25989 | 0.25989 | 0.0 | 4.45 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.02 Other | | 0.4898 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634695 -378.89361 -378.89361 -393.09288 355.60585 63.214554 -1598.0991 -378.89361 0 1634700 -378.89678 -378.89678 1724.2504 1921.0156 800.73934 2450.9961 -378.89678 0 1634800 -378.9015 -378.9015 -31.268136 -1.8470787 2.7167652 -94.674094 -378.9015 0 1634900 -378.90185 -378.90185 2.0774858 -41.614206 22.460469 25.386194 -378.90185 0 1635000 -378.90189 -378.90189 -0.65589495 -1.8797236 0.49006533 -0.57802662 -378.90189 0 1635100 -378.90193 -378.90193 -1.6537535 -2.1004435 -2.5131776 -0.34763956 -378.90193 0 1635200 -378.90194 -378.90194 -2.0851376 0.96701062 -1.6555761 -5.5668473 -378.90194 0 1635300 -378.90194 -378.90194 0.58990827 0.31842836 0.30386121 1.1474353 -378.90194 0 1635400 -378.90194 -378.90194 0.2975357 0.12837051 0.36128122 0.40295538 -378.90194 0 1635500 -378.90194 -378.90194 -0.21385217 -0.23347318 -0.53509578 0.12701244 -378.90194 0 1635600 -378.90194 -378.90194 -0.051021131 -0.028968657 -0.058092525 -0.066002212 -378.90194 0 1635700 -378.90194 -378.90194 -0.053611791 -0.010928416 -0.029606649 -0.12030031 -378.90194 0 1635800 -378.90194 -378.90194 -0.01144192 0.232272 -0.21389141 -0.052706345 -378.90194 0 1635900 -378.90194 -378.90194 -0.00028095976 0.00091104678 0.00012193624 -0.0018758623 -378.90194 0 1636000 -378.90194 -378.90194 -7.7968081e-05 -2.6366431e-05 -0.00013383304 -7.3704766e-05 -378.90194 0 1636100 -378.90194 -378.90194 -3.254476e-07 2.499578e-07 -8.231977e-07 -4.031029e-07 -378.90194 0 1636199 -378.90194 -378.90194 -1.4834274e-09 2.735197e-09 -8.4074394e-10 -6.3447352e-09 -378.90194 0 Loop time of 14.0178 on 1 procs for 1504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.893613186 -378.901939648 -378.901939648 Force two-norm initial, final = 1.51285 9.93684e-12 Force max component initial, final = 1.41214 5.60734e-12 Final line search alpha, max atom move = 1 5.60734e-12 Iterations, force evaluations = 1504 3008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 77.74 Neigh | 1.5544 | 1.5544 | 1.5544 | 0.0 | 11.09 Comm | 0.47106 | 0.47106 | 0.47106 | 0.0 | 3.36 Output | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.00 Modify | 0.019479 | 0.019479 | 0.019479 | 0.0 | 0.14 Other | | 1.074 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 365 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636199 -379.07283 -379.07283 -185.61994 394.79291 252.24772 -1203.9005 -379.07283 0 1636200 -379.07319 -379.07319 250.65278 63.575694 44.014401 644.36824 -379.07319 0 1636300 -379.08041 -379.08041 -9.8907535 -38.316784 30.012577 -21.368053 -379.08041 0 1636400 -379.08053 -379.08053 0.3706539 2.9256841 -0.84189996 -0.97182248 -379.08053 0 1636500 -379.08054 -379.08054 0.5737967 -0.34432969 2.9395319 -0.87381211 -379.08054 0 1636600 -379.08054 -379.08054 0.005777987 1.6549162 -0.97313897 -0.66444327 -379.08054 0 1636700 -379.08054 -379.08054 -0.032239604 -0.020636933 -0.11248472 0.036402839 -379.08054 0 1636800 -379.08054 -379.08054 -0.00024789137 9.2568063e-06 0.0015674517 -0.0023203826 -379.08054 0 1636900 -379.08054 -379.08054 -5.366133e-05 1.9110093e-05 -6.7067515e-05 -0.00011302657 -379.08054 0 1637000 -379.08054 -379.08054 -2.9369511e-07 2.5365273e-08 -5.8033798e-07 -3.2611263e-07 -379.08054 0 1637079 -379.08054 -379.08054 2.6108125e-09 -4.8113887e-10 7.5012066e-09 8.123698e-10 -379.08054 0 Loop time of 7.87274 on 1 procs for 880 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 = -379.072828583 -379.080537434 -379.080537434 Force two-norm initial, final = 1.22049 1.50655e-11 Force max component initial, final = 1.06329 6.62304e-12 Final line search alpha, max atom move = 1 6.62304e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.845 | 6.845 | 6.845 | 0.0 | 86.95 Neigh | 0.5116 | 0.5116 | 0.5116 | 0.0 | 6.50 Comm | 0.15329 | 0.15329 | 0.15329 | 0.0 | 1.95 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.001915 | 0.001915 | 0.001915 | 0.0 | 0.02 Other | | 0.3605 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 130 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 : 1637079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637079 -379.2473 -379.2473 -172.89614 313.11057 313.18169 -1144.9807 -379.2473 0 1637100 -379.25412 -379.25412 74.427642 2.6887726 145.21862 75.375536 -379.25412 0 1637200 -379.25489 -379.25489 43.074748 -12.75716 63.042839 78.938563 -379.25489 0 1637300 -379.25499 -379.25499 9.7068909 12.372555 3.1299736 13.618144 -379.25499 0 1637400 -379.25501 -379.25501 -0.57195465 -2.0373534 0.53612321 -0.21463376 -379.25501 0 1637500 -379.25501 -379.25501 0.028443234 0.068820053 -0.010333036 0.026842685 -379.25501 0 1637600 -379.25501 -379.25501 0.21172373 0.061229015 0.29107906 0.2828631 -379.25501 0 1637700 -379.25501 -379.25501 0.087360136 0.39406546 0.049978329 -0.18196338 -379.25501 0 1637800 -379.25501 -379.25501 -0.070684929 -0.071099761 -0.061567677 -0.079387349 -379.25501 0 1637900 -379.25501 -379.25501 -4.3022126e-06 0.00010738529 -3.1415083e-05 -8.8876843e-05 -379.25501 0 1638000 -379.25501 -379.25501 -3.9605128e-09 -1.8286097e-08 -6.5843062e-10 7.0629895e-09 -379.25501 0 1638047 -379.25501 -379.25501 4.1960684e-09 -9.5331529e-09 3.7530671e-09 1.8368291e-08 -379.25501 0 Loop time of 8.89701 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.247300937 -379.255008472 -379.255008472 Force two-norm initial, final = 1.16339 4.32794e-11 Force max component initial, final = 1.01094 1.6222e-11 Final line search alpha, max atom move = 1 1.6222e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9406 | 6.9406 | 6.9406 | 0.0 | 78.01 Neigh | 0.79009 | 0.79009 | 0.79009 | 0.0 | 8.88 Comm | 0.49241 | 0.49241 | 0.49241 | 0.0 | 5.53 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.02 Other | | 0.6714 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638047 -379.40929 -379.40929 -192.22038 187.65611 376.34431 -1140.6616 -379.40929 0 1638100 -379.41567 -379.41567 35.174469 21.506927 28.380181 55.636299 -379.41567 0 1638200 -379.41613 -379.41613 11.617399 16.497306 14.959231 3.3956605 -379.41613 0 1638300 -379.41615 -379.41615 0.30077285 1.6326739 -0.70354947 -0.026805857 -379.41615 0 1638400 -379.41615 -379.41615 -0.015313065 0.11394888 -0.15797913 -0.001908945 -379.41615 0 1638500 -379.41615 -379.41615 -0.02363683 -0.020713506 -0.021023271 -0.029173713 -379.41615 0 1638561 -379.41615 -379.41615 1.3859294e-05 4.2175801e-05 1.6121641e-05 -1.6719561e-05 -379.41615 0 Loop time of 5.17325 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.409290737 -379.416148341 -379.416148341 Force two-norm initial, final = 1.144 1.18262e-07 Force max component initial, final = 1.00683 3.72127e-08 Final line search alpha, max atom move = 1 3.72127e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9806 | 3.9806 | 3.9806 | 0.0 | 76.95 Neigh | 0.90732 | 0.90732 | 0.90732 | 0.0 | 17.54 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 2.06 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.02 Other | | 0.1776 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 194 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638561 -379.5493 -379.5493 -220.01782 25.931568 441.0267 -1127.0117 -379.5493 0 1638600 -379.55407 -379.55407 72.067901 40.444181 6.1155259 169.644 -379.55407 0 1638700 -379.55448 -379.55448 -3.2225127 -1.1869095 -3.4496531 -5.0309755 -379.55448 0 1638800 -379.55451 -379.55451 -1.818258 -1.0543985 -1.0633137 -3.3370617 -379.55451 0 1638900 -379.55451 -379.55451 0.38326053 0.36798045 0.098166925 0.68363421 -379.55451 0 1639000 -379.55451 -379.55451 0.00083028316 -0.00060023588 -0.0046823115 0.0077733968 -379.55451 0 1639100 -379.55451 -379.55451 1.263373e-05 3.8653805e-05 3.6625828e-05 -3.7378442e-05 -379.55451 0 1639200 -379.55451 -379.55451 9.7483571e-07 -3.8850541e-06 7.331469e-06 -5.2190779e-07 -379.55451 0 1639300 -379.55451 -379.55451 2.9350056e-08 3.4564151e-08 3.993482e-08 1.3551196e-08 -379.55451 0 1639400 -379.55451 -379.55451 -8.9461988e-09 -6.1720247e-09 -1.4162226e-08 -6.5043457e-09 -379.55451 0 1639500 -379.55451 -379.55451 -1.055864e-09 -3.5512831e-09 4.2622389e-09 -3.8785479e-09 -379.55451 0 1639528 -379.55451 -379.55451 9.2065278e-10 1.4460074e-09 8.5031248e-10 4.6563842e-10 -379.55451 0 Loop time of 8.85056 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.549297955 -379.554507537 -379.554507537 Force two-norm initial, final = 1.12373 2.89292e-12 Force max component initial, final = 0.994534 1.27569e-12 Final line search alpha, max atom move = 1 1.27569e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0905 | 7.0905 | 7.0905 | 0.0 | 80.11 Neigh | 0.99365 | 0.99365 | 0.99365 | 0.0 | 11.23 Comm | 0.21489 | 0.21489 | 0.21489 | 0.0 | 2.43 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.01 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.02 Other | | 0.5489 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4799 ave 4799 max 4799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 196 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639528 -379.6586 -379.6586 -44.19095 -111.09128 525.07086 -546.55243 -379.6586 0 1639600 -379.66168 -379.66168 -7.1929725 -2.43986 -0.90031389 -18.238744 -379.66168 0 1639700 -379.66181 -379.66181 -0.46518984 0.16776451 -5.3844149 3.8210808 -379.66181 0 1639800 -379.66181 -379.66181 1.005146 0.23231836 1.4360976 1.3470221 -379.66181 0 1639900 -379.66181 -379.66181 -0.060200101 0.30977141 -0.2610404 -0.22933132 -379.66181 0 1640000 -379.66181 -379.66181 0.00058361276 -0.0011083111 0.0025581184 0.00030103099 -379.66181 0 1640087 -379.66181 -379.66181 -1.9211823e-06 -5.9459988e-08 -1.4334331e-06 -4.2706538e-06 -379.66181 0 Loop time of 5.80082 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.658596425 -379.661814732 -379.661814732 Force two-norm initial, final = 0.725504 4.28086e-09 Force max component initial, final = 0.482207 3.76863e-09 Final line search alpha, max atom move = 1 3.76863e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8035 | 3.8035 | 3.8035 | 0.0 | 65.57 Neigh | 1.2041 | 1.2041 | 1.2041 | 0.0 | 20.76 Comm | 0.29117 | 0.29117 | 0.29117 | 0.0 | 5.02 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.02 Other | | 0.5007 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 258 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640087 -379.7316 -379.7316 116.04338 -112.76652 597.46604 -136.56938 -379.7316 0 1640100 -379.73247 -379.73247 18.458341 24.144945 5.4528491 25.777228 -379.73247 0 1640200 -379.73264 -379.73264 13.262976 6.0510604 15.013869 18.724 -379.73264 0 1640300 -379.73265 -379.73265 -1.7800508 -1.6983429 -1.653387 -1.9884224 -379.73265 0 1640400 -379.73266 -379.73266 -0.34748166 -0.11790374 -0.0019989392 -0.92254231 -379.73266 0 1640500 -379.73266 -379.73266 0.17239707 -0.30255389 -0.03838341 0.8581285 -379.73266 0 1640600 -379.73266 -379.73266 0.076186879 0.078692154 -0.016738196 0.16660668 -379.73266 0 1640700 -379.73266 -379.73266 -7.1716137e-06 5.0594537e-05 3.4234689e-05 -0.00010634407 -379.73266 0 1640800 -379.73266 -379.73266 -6.5791003e-07 -5.5988015e-05 -6.0892163e-05 0.00011490645 -379.73266 0 1640900 -379.73266 -379.73266 8.2805082e-11 1.2629405e-09 6.8967662e-09 -7.9112915e-09 -379.73266 0 1640926 -379.73266 -379.73266 -1.313133e-08 -9.7601145e-09 -3.3463151e-10 -2.9299245e-08 -379.73266 0 Loop time of 7.31455 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.731595304 -379.732655616 -379.732655616 Force two-norm initial, final = 0.575872 2.7888e-11 Force max component initial, final = 0.527047 2.5849e-11 Final line search alpha, max atom move = 1 2.5849e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7236 | 5.7236 | 5.7236 | 0.0 | 78.25 Neigh | 0.39476 | 0.39476 | 0.39476 | 0.0 | 5.40 Comm | 0.35207 | 0.35207 | 0.35207 | 0.0 | 4.81 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.02 Other | | 0.8419 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1640926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640926 -379.76912 -379.76912 79.211034 -199.72973 640.39042 -203.02759 -379.76912 0 1641000 -379.76955 -379.76955 21.61797 24.238752 14.33475 26.280408 -379.76955 0 1641100 -379.76956 -379.76956 -3.0919557 -3.3842727 -3.4638503 -2.4277442 -379.76956 0 1641200 -379.76956 -379.76956 -0.61761027 0.11311134 0.016006768 -1.9819489 -379.76956 0 1641300 -379.76956 -379.76956 -0.096231309 -0.15572166 -0.11454294 -0.018429324 -379.76956 0 1641400 -379.76956 -379.76956 -0.0029957227 -0.0030302638 -0.0027598805 -0.0031970237 -379.76956 0 1641500 -379.76956 -379.76956 -0.00018345043 -0.00032834601 -0.00035268856 0.00013068328 -379.76956 0 1641516 -379.76956 -379.76956 -0.0011865317 -0.0015758557 -0.00094325379 -0.0010404856 -379.76956 0 Loop time of 5.18018 on 1 procs for 590 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 = -379.769115339 -379.769562749 -379.769562749 Force two-norm initial, final = 0.625337 1.93793e-06 Force max component initial, final = 0.564919 1.39043e-06 Final line search alpha, max atom move = 1 1.39043e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4478 | 4.4478 | 4.4478 | 0.0 | 85.86 Neigh | 0.34193 | 0.34193 | 0.34193 | 0.0 | 6.60 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 1.63 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.02 Other | | 0.3043 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 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 : 1641516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641516 -379.77546 -379.77546 132.22378 -331.55898 655.10709 73.123241 -379.77546 0 1641600 -379.77561 -379.77561 0.59749103 0.57931842 0.67023414 0.54292052 -379.77561 0 1641700 -379.77561 -379.77561 -0.17286073 -0.83535197 0.72696237 -0.41019257 -379.77561 0 1641800 -379.77561 -379.77561 -0.0072367372 0.0051916774 0.0044015396 -0.031303429 -379.77561 0 1641900 -379.77561 -379.77561 -0.024286895 -0.039122557 -0.011086833 -0.022651294 -379.77561 0 1642000 -379.77561 -379.77561 -5.4356371e-05 -4.6898627e-05 -2.0723219e-06 -0.00011409817 -379.77561 0 1642015 -379.77561 -379.77561 3.1375279e-06 2.2182026e-05 -3.23495e-05 1.9580058e-05 -379.77561 0 Loop time of 4.09979 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.775464758 -379.775606489 -379.775606489 Force two-norm initial, final = 0.651127 4.55996e-08 Force max component initial, final = 0.577934 2.85321e-08 Final line search alpha, max atom move = 1 2.85321e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2895 | 3.2895 | 3.2895 | 0.0 | 80.24 Neigh | 0.019668 | 0.019668 | 0.019668 | 0.0 | 0.48 Comm | 0.18921 | 0.18921 | 0.18921 | 0.0 | 4.62 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.03 Other | | 0.6001 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642015 -379.75474 -379.75474 -127.69496 -875.17724 446.62657 45.465785 -379.75474 0 1642100 -379.75501 -379.75501 -1.2650462 -3.325725 4.5955409 -5.0649547 -379.75501 0 1642200 -379.75501 -379.75501 0.58951032 0.29433517 0.56520901 0.90898677 -379.75501 0 1642300 -379.75501 -379.75501 -0.50410318 -1.3056989 -0.15880943 -0.04780121 -379.75501 0 1642400 -379.75501 -379.75501 0.0020797102 0.036007774 -0.033981735 0.0042130908 -379.75501 0 1642500 -379.75501 -379.75501 1.7760258e-05 -6.0841709e-05 -0.00025419886 0.00036832135 -379.75501 0 1642600 -379.75501 -379.75501 1.4090654e-08 -4.1629304e-09 -1.5950467e-08 6.2385359e-08 -379.75501 0 1642665 -379.75501 -379.75501 9.63307e-09 -1.4381894e-08 3.0806505e-08 1.2474599e-08 -379.75501 0 Loop time of 5.3914 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 = -379.754736826 -379.755013377 -379.755013377 Force two-norm initial, final = 0.868731 3.28411e-11 Force max component initial, final = 0.772155 2.71691e-11 Final line search alpha, max atom move = 1 2.71691e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7761 | 4.7761 | 4.7761 | 0.0 | 88.59 Neigh | 0.099073 | 0.099073 | 0.099073 | 0.0 | 1.84 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 2.23 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.33 Other | | 0.3779 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 16 Dangerous builds = 9 All done Total wall time: 4:13:45 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 0 0) to (4.47441 2.5833 122.337) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96589 5.16661 6.32778 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -378.33719 -378.33719 2488.1035 -2529.2105 -2529.2105 12522.732 -378.33719 0 100 -378.91925 -378.91925 215.87205 429.42432 429.43105 -211.23922 -378.91925 0 200 -378.92369 -378.92369 291.77785 345.68472 345.68669 183.96215 -378.92369 0 300 -378.92623 -378.92623 52.799753 126.67954 126.67976 -94.960049 -378.92623 0 400 -378.92887 -378.92887 -75.712482 -120.13374 -120.1337 13.13 -378.92887 0 500 -378.92926 -378.92926 -24.516513 -49.029443 -49.043239 24.523144 -378.92926 0 600 -378.92938 -378.92938 4.3126408 2.7568959 6.5251438 3.6558827 -378.92938 0 700 -378.92939 -378.92939 3.8579716 1.6847793 2.1670911 7.7220445 -378.92939 0 800 -379.49118 -379.49118 2313.0616 1658.7794 1959.5035 3320.902 -379.49118 0 900 -379.61465 -379.61465 1028.7614 1938.1493 1437.465 -289.33012 -379.61465 0 1000 -379.70446 -379.70446 -44.710997 502.77549 286.93201 -923.84049 -379.70446 0 1100 -379.73397 -379.73397 246.42499 229.96616 292.95702 216.35179 -379.73397 0 1200 -379.75603 -379.75603 -9.5620024 -96.912172 115.24016 -47.013996 -379.75603 0 1300 -379.76191 -379.76191 -44.792968 -52.411238 -54.021616 -27.94605 -379.76191 0 1400 -379.76858 -379.76858 15.172847 99.134306 -109.88172 56.265957 -379.76858 0 1500 -379.77506 -379.77506 -23.867298 -41.794171 -35.179836 5.3721135 -379.77506 0 1600 -379.78133 -379.78133 39.005993 63.402039 45.642195 7.9737441 -379.78133 0 1700 -379.78212 -379.78212 46.775108 48.728544 143.91022 -52.31344 -379.78212 0 1800 -379.78332 -379.78332 -3.7659524 -173.33454 47.869346 114.16733 -379.78332 0 1900 -379.78488 -379.78488 8.5348558 12.461107 3.3681168 9.7753436 -379.78488 0 2000 -379.78731 -379.78731 287.60197 544.83327 128.41789 189.55474 -379.78731 0 2100 -379.78744 -379.78744 -2.1358851 -1.2933803 -23.921254 18.806979 -379.78744 0 2200 -379.78749 -379.78749 1.0025665 2.0487764 0.47533423 0.48358896 -379.78749 0 2300 -379.78751 -379.78751 -4.5565358 7.0631279 -11.191634 -9.5411012 -379.78751 0 2400 -379.78757 -379.78757 5.024007 7.9721112 4.8081887 2.2917212 -379.78757 0 2500 -379.78757 -379.78757 -2.5150842 -3.967774 0.22452839 -3.8020071 -379.78757 0 2600 -379.78758 -379.78758 -0.67993641 -0.74575477 1.0909398 -2.3849943 -379.78758 0 2700 -379.78758 -379.78758 -1.2363221 -0.13334716 1.6227558 -5.1983749 -379.78758 0 2800 -379.78758 -379.78758 -0.38298498 1.9521224 -3.4764273 0.37534989 -379.78758 0 2900 -379.78758 -379.78758 2.4656859 2.1540049 3.5729106 1.6701423 -379.78758 0 3000 -379.78758 -379.78758 -0.071653967 -0.029719995 -0.17431632 -0.010925583 -379.78758 0 3100 -379.78758 -379.78758 -0.4376058 -0.85341695 -0.32827863 -0.13112181 -379.78758 0 3200 -379.78758 -379.78758 0.017613021 0.050281383 0.033685476 -0.031127796 -379.78758 0 3300 -379.78758 -379.78758 0.22811096 0.31917638 0.091161936 0.27399456 -379.78758 0 3400 -379.78758 -379.78758 0.0022470517 -0.0055296112 0.016886316 -0.0046155499 -379.78758 0 3500 -379.78758 -379.78758 0.00081056507 0.0026267659 0.0026458188 -0.0028408894 -379.78758 0 3600 -379.78758 -379.78758 -0.00089309442 -0.00047558348 0.00085167793 -0.0030553777 -379.78758 0 3700 -379.78758 -379.78758 3.2452659e-05 3.9603362e-05 4.6276997e-05 1.1477616e-05 -379.78758 0 3800 -379.78758 -379.78758 1.016654e-05 8.9118991e-06 3.2477875e-06 1.8339932e-05 -379.78758 0 3900 -379.78758 -379.78758 -1.6166942e-08 2.69373e-08 -1.1821869e-08 -6.3616257e-08 -379.78758 0 4000 -379.78758 -379.78758 -1.671219e-06 -2.0449066e-06 -2.0667374e-06 -9.0201297e-07 -379.78758 0 4060 -379.78758 -379.78758 -1.1518143e-07 -9.5940559e-08 -3.1774433e-07 6.814059e-08 -379.78758 0 Loop time of 42.7602 on 1 procs for 4060 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.337187893 -379.787581327 -379.787581327 Force two-norm initial, final = 12.7064 3.11145e-10 Force max component initial, final = 11.0524 2.79538e-10 Final line search alpha, max atom move = 1 2.79538e-10 Iterations, force evaluations = 4060 8118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.369 | 28.369 | 28.369 | 0.0 | 66.34 Neigh | 8.539 | 8.539 | 8.539 | 0.0 | 19.97 Comm | 2.0519 | 2.0519 | 2.0519 | 0.0 | 4.80 Output | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.799 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 2020 Dangerous builds = 1401 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4060 -378.23587 -378.23587 2850.3979 3082.0317 -8036.556 13505.718 -378.23587 0 4100 -379.07665 -379.07665 1647.3728 4099.7041 -465.15483 1307.5692 -379.07665 0 4200 -379.54858 -379.54858 349.94834 675.89348 948.4743 -574.52277 -379.54858 0 4300 -379.70909 -379.70909 -1707.2388 -1291.0472 -1282.0653 -2548.6038 -379.70909 0 4400 -379.76422 -379.76422 137.12475 300.69871 233.13194 -122.45641 -379.76422 0 4500 -379.77138 -379.77138 370.47948 133.82911 492.48758 485.12175 -379.77138 0 4600 -379.77334 -379.77334 -182.71541 -26.028171 -89.08685 -433.03122 -379.77334 0 4700 -379.77516 -379.77516 -41.68052 -17.063774 -19.202974 -88.774812 -379.77516 0 4800 -379.7756 -379.7756 170.41238 164.82953 168.66876 177.73884 -379.7756 0 4900 -379.77614 -379.77614 97.479129 112.134 102.18822 78.115167 -379.77614 0 5000 -379.7766 -379.7766 12.161201 -11.565604 3.0505666 44.998641 -379.7766 0 5100 -379.77672 -379.77672 31.89338 51.226914 49.044678 -4.5914516 -379.77672 0 5200 -379.77691 -379.77691 -13.196908 -18.225537 -0.59070552 -20.774481 -379.77691 0 5300 -379.77694 -379.77694 -4.2191769 10.384965 -10.418814 -12.623682 -379.77694 0 5400 -379.77695 -379.77695 4.5693844 7.2758179 10.492597 -4.0602618 -379.77695 0 5500 -379.77696 -379.77696 1.6546998 2.9862465 1.5420708 0.43578213 -379.77696 0 5600 -379.77697 -379.77697 1.0818961 0.81031204 1.1545492 1.2808271 -379.77697 0 5700 -379.77697 -379.77697 3.3136851 3.2936862 5.1391529 1.5082162 -379.77697 0 5800 -379.77697 -379.77697 -0.074036863 -0.75094539 -0.81330426 1.3421391 -379.77697 0 5900 -379.77697 -379.77697 -0.50439092 0.24475577 -0.44422334 -1.3137052 -379.77697 0 6000 -379.77697 -379.77697 -0.99998612 -0.60145894 -1.1540585 -1.2444409 -379.77697 0 6100 -379.77697 -379.77697 0.59589732 0.523985 0.81926804 0.44443892 -379.77697 0 6200 -379.77697 -379.77697 0.21224911 0.86571882 -0.10644386 -0.12252762 -379.77697 0 6300 -379.77697 -379.77697 0.017584436 0.011334936 -0.086343027 0.1277614 -379.77697 0 6400 -379.77697 -379.77697 -0.013432234 0.0018045982 0.054883704 -0.096985003 -379.77697 0 6500 -379.77697 -379.77697 -0.0014057073 0.0075478331 -0.015320493 0.0035555384 -379.77697 0 6600 -379.77697 -379.77697 0.00019014938 0.0093077925 -0.0092981261 0.00056078169 -379.77697 0 6611 -379.77697 -379.77697 -0.0010467638 3.8078375e-05 -0.00091691673 -0.0022614531 -379.77697 0 Loop time of 26.4644 on 1 procs for 2551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.235874696 -379.776969193 -379.776969193 Force two-norm initial, final = 15.2079 4.69903e-06 Force max component initial, final = 11.9161 1.99519e-06 Final line search alpha, max atom move = 1 1.99519e-06 Iterations, force evaluations = 2551 5102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 68.99 Neigh | 5.1446 | 5.1446 | 5.1446 | 0.0 | 19.44 Comm | 1.0021 | 1.0021 | 1.0021 | 0.0 | 3.79 Output | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.06 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 1193 Dangerous builds = 826 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6611 -379.77655 -379.77655 0.808158 -102.81481 101.8801 3.3591825 -379.77655 0 6700 -379.77656 -379.77656 0.029221649 0.27587563 0.0059192409 -0.19412993 -379.77656 0 6800 -379.77656 -379.77656 0.0043219499 -0.024865984 0.015477498 0.022354335 -379.77656 0 6900 -379.77656 -379.77656 0.00049187222 -0.0016267238 0.0011680283 0.0019343121 -379.77656 0 7000 -379.77656 -379.77656 6.2411605e-08 -1.6555947e-06 -1.7954024e-06 3.6382319e-06 -379.77656 0 7062 -379.77656 -379.77656 4.3771774e-08 6.0167912e-08 8.7984629e-08 -1.6837219e-08 -379.77656 0 Loop time of 3.69004 on 1 procs for 451 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 = -379.776553565 -379.776559381 -379.776559381 Force two-norm initial, final = 0.127787 9.65922e-11 Force max component initial, final = 0.0907117 7.76228e-11 Final line search alpha, max atom move = 1 7.76228e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4025 | 3.4025 | 3.4025 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 3.28 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.03 Other | | 0.1652 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7062 -379.77535 -379.77535 2.3398399 -104.59808 101.74737 9.8702361 -379.77535 0 7100 -379.77535 -379.77535 0.33076272 0.98080533 -1.6141971 1.6256799 -379.77535 0 7200 -379.77535 -379.77535 0.0031721896 0.0038387387 0.0053171747 0.00036065554 -379.77535 0 7220 -379.77535 -379.77535 0.0013965146 0.0015437196 0.0010180017 0.0016278226 -379.77535 0 Loop time of 1.3078 on 1 procs for 158 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 = -379.775345159 -379.775351327 -379.775351327 Force two-norm initial, final = 0.129112 2.7875e-06 Force max component initial, final = 0.0922851 1.4362e-06 Final line search alpha, max atom move = 1 1.4362e-06 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95225 | 0.95225 | 0.95225 | 0.0 | 72.81 Neigh | 0.017993 | 0.017993 | 0.017993 | 0.0 | 1.38 Comm | 0.089685 | 0.089685 | 0.089685 | 0.0 | 6.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.03 Other | | 0.2474 | | | 18.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 7220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -379.77337 -379.77337 3.8122425 -106.16208 101.4983 16.100511 -379.77337 0 7300 -379.77338 -379.77338 -0.12387891 -0.11357114 0.27884418 -0.53690976 -379.77338 0 7400 -379.77338 -379.77338 -0.096572805 -0.31772845 -0.18366837 0.2116784 -379.77338 0 7500 -379.77338 -379.77338 0.29725268 0.27893601 0.29098071 0.32184133 -379.77338 0 7600 -379.77338 -379.77338 0.0018057962 -0.020766132 -0.017029899 0.04321342 -379.77338 0 7700 -379.77338 -379.77338 1.2210264e-05 -9.5931165e-06 3.4187723e-05 1.2036184e-05 -379.77338 0 7770 -379.77338 -379.77338 6.5192509e-09 -4.2103079e-09 6.1836433e-08 -3.8068373e-08 -379.77338 0 Loop time of 4.53137 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 = -379.773371487 -379.773378256 -379.773378256 Force two-norm initial, final = 0.130482 8.04192e-11 Force max component initial, final = 0.0936651 5.45543e-11 Final line search alpha, max atom move = 1 5.45543e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8413 | 3.8413 | 3.8413 | 0.0 | 84.77 Neigh | 0.019642 | 0.019642 | 0.019642 | 0.0 | 0.43 Comm | 0.19166 | 0.19166 | 0.19166 | 0.0 | 4.23 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.03 Other | | 0.4774 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 7770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7770 -379.77067 -379.77067 5.2195998 -107.50972 101.13172 22.036801 -379.77067 0 7800 -379.77067 -379.77067 0.64044569 -1.7628184 3.5570286 0.12712683 -379.77067 0 7900 -379.77067 -379.77067 -0.11540579 -0.46907593 0.12543868 -0.0025801274 -379.77067 0 8000 -379.77067 -379.77067 0.013069514 -0.1179158 0.10077798 0.056346358 -379.77067 0 8100 -379.77067 -379.77067 -0.012918926 -0.042619265 0.010528495 -0.0066660089 -379.77067 0 8200 -379.77067 -379.77067 7.0977371e-07 -2.4757748e-05 2.622496e-05 6.6210821e-07 -379.77067 0 8300 -379.77067 -379.77067 -1.750342e-07 -6.669054e-08 -4.2487034e-07 -3.3541711e-08 -379.77067 0 8400 -379.77067 -379.77067 -3.1881143e-09 -6.2831198e-10 -4.2949585e-09 -4.6410725e-09 -379.77067 0 8404 -379.77067 -379.77067 -2.2370467e-09 -4.1088929e-09 3.3965571e-09 -5.9988042e-09 -379.77067 0 Loop time of 5.28739 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.770667228 -379.77067481 -379.77067481 Force two-norm initial, final = 0.131857 9.13045e-12 Force max component initial, final = 0.0948544 5.29264e-12 Final line search alpha, max atom move = 1 5.29264e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6555 | 4.6555 | 4.6555 | 0.0 | 88.05 Neigh | 0.017957 | 0.017957 | 0.017957 | 0.0 | 0.34 Comm | 0.21336 | 0.21336 | 0.21336 | 0.0 | 4.04 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.03 Other | | 0.3987 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 8404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8404 -379.76737 -379.76737 -41.243031 -190.90594 53.498509 13.67834 -379.76737 0 8500 -379.76738 -379.76738 -0.048986932 -0.22802422 0.046640656 0.034422774 -379.76738 0 8600 -379.76738 -379.76738 0.0081339164 0.0036432518 0.011666369 0.0090921284 -379.76738 0 8700 -379.76738 -379.76738 -0.00015229026 -0.0082435394 0.0047626458 0.0030240228 -379.76738 0 8800 -379.76738 -379.76738 -7.0321347e-07 5.9069527e-06 -7.2740204e-06 -7.4257274e-07 -379.76738 0 8889 -379.76738 -379.76738 -1.2001858e-07 -3.2199467e-08 -2.4787896e-07 -7.9977327e-08 -379.76738 0 Loop time of 4.00512 on 1 procs for 485 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.767367066 -379.767376664 -379.767376664 Force two-norm initial, final = 0.175387 2.32087e-10 Force max component initial, final = 0.168434 2.18684e-10 Final line search alpha, max atom move = 1 2.18684e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3609 | 3.3609 | 3.3609 | 0.0 | 83.92 Neigh | 0.022028 | 0.022028 | 0.022028 | 0.0 | 0.55 Comm | 0.18871 | 0.18871 | 0.18871 | 0.0 | 4.71 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.03 Other | | 0.4321 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 8889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8889 -379.76366 -379.76366 -88.244038 -191.11131 5.2378075 -78.858615 -379.76366 0 8900 -379.76368 -379.76368 -18.703899 -18.767742 2.1358343 -39.47979 -379.76368 0 9000 -379.76369 -379.76369 0.36898199 1.2432182 0.60203637 -0.73830861 -379.76369 0 9100 -379.76369 -379.76369 0.08866238 -0.10549908 1.4298199 -1.0583337 -379.76369 0 9200 -379.76369 -379.76369 -0.93754965 -1.4655897 -0.062066331 -1.2849929 -379.76369 0 9300 -379.76369 -379.76369 0.16511965 0.32100925 -0.54041493 0.71476462 -379.76369 0 9400 -379.76369 -379.76369 0.044910183 -0.050456911 0.020955675 0.16423179 -379.76369 0 9500 -379.76369 -379.76369 0.015691216 -0.011721286 0.061660826 -0.0028658926 -379.76369 0 9510 -379.76369 -379.76369 0.0253653 0.0035504025 0.019488291 0.053057207 -379.76369 0 Loop time of 5.14869 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.763660365 -379.76369113 -379.76369113 Force two-norm initial, final = 0.182919 7.15468e-05 Force max component initial, final = 0.16861 4.68082e-05 Final line search alpha, max atom move = 1 4.68082e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5487 | 4.5487 | 4.5487 | 0.0 | 88.35 Neigh | 0.05737 | 0.05737 | 0.05737 | 0.0 | 1.11 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 2.93 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.34 Other | | 0.3737 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 9510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9510 -379.75949 -379.75949 7.5372575 -111.90727 97.856543 36.662504 -379.75949 0 9600 -379.75951 -379.75951 -0.011269027 -0.13327896 0.01215159 0.087320293 -379.75951 0 9700 -379.75951 -379.75951 0.030657047 0.035657338 0.018867985 0.037445818 -379.75951 0 9798 -379.75951 -379.75951 0.004327196 0.0037987768 0.0057205562 0.0034622548 -379.75951 0 Loop time of 2.42172 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.759494973 -379.759505606 -379.759505606 Force two-norm initial, final = 0.135533 6.82487e-06 Force max component initial, final = 0.0987252 5.04646e-06 Final line search alpha, max atom move = 1 5.04646e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9024 | 1.9024 | 1.9024 | 0.0 | 78.56 Neigh | 0.07681 | 0.07681 | 0.07681 | 0.0 | 3.17 Comm | 0.14616 | 0.14616 | 0.14616 | 0.0 | 6.04 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.03 Other | | 0.2957 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 9798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9798 -379.75474 -379.75474 -38.907921 -194.28996 50.153646 27.412553 -379.75474 0 9800 -379.75475 -379.75475 25.158369 65.658689 14.700531 -4.8841127 -379.75475 0 9900 -379.75476 -379.75476 0.9142524 0.57352093 1.1543494 1.0148869 -379.75476 0 10000 -379.75476 -379.75476 0.26356982 0.24478675 0.56757215 -0.021649433 -379.75476 0 10100 -379.75476 -379.75476 0.093932576 0.11702679 0.1850071 -0.020236158 -379.75476 0 10200 -379.75476 -379.75476 0.019221196 0.043349625 0.028989671 -0.014675709 -379.75476 0 10221 -379.75476 -379.75476 -0.0021591594 -0.0028766982 -0.0016322465 -0.0019685335 -379.75476 0 Loop time of 3.50258 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.75474477 -379.754758129 -379.754758129 Force two-norm initial, final = 0.178962 4.42978e-06 Force max component initial, final = 0.171405 2.53802e-06 Final line search alpha, max atom move = 1 2.53802e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9129 | 2.9129 | 2.9129 | 0.0 | 83.16 Neigh | 0.0067127 | 0.0067127 | 0.0067127 | 0.0 | 0.19 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 3.43 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.03 Other | | 0.4619 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 10221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10221 -379.74965 -379.74965 9.0524067 -113.64342 95.340668 45.459976 -379.74965 0 10300 -379.74966 -379.74966 -1.8754109 -1.8039864 -2.438258 -1.3839884 -379.74966 0 10400 -379.74966 -379.74966 -0.017430396 0.014645198 -0.041085648 -0.025850736 -379.74966 0 10500 -379.74966 -379.74966 -0.00067893651 -0.00056560551 -0.00045505163 -0.0010161524 -379.74966 0 10600 -379.74966 -379.74966 -1.0289742e-05 -4.6210413e-06 1.4140651e-06 -2.766225e-05 -379.74966 0 10699 -379.74966 -379.74966 9.4123618e-09 2.1499649e-08 -2.228439e-08 2.9021826e-08 -379.74966 0 Loop time of 3.97754 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.7496503 -379.749663393 -379.749663393 Force two-norm initial, final = 0.137541 3.84406e-11 Force max component initial, final = 0.100255 2.56024e-11 Final line search alpha, max atom move = 1 2.56024e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2654 | 3.2654 | 3.2654 | 0.0 | 82.10 Neigh | 0.076929 | 0.076929 | 0.076929 | 0.0 | 1.93 Comm | 0.17212 | 0.17212 | 0.17212 | 0.0 | 4.33 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.462 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 10699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10699 -379.74406 -379.74406 10.037047 -113.68979 94.287421 49.513513 -379.74406 0 10700 -379.74406 -379.74406 -13.065049 -7.6078387 -5.1165884 -26.470721 -379.74406 0 10800 -379.74407 -379.74407 -0.61130573 -1.1938656 -0.6195994 -0.020452214 -379.74407 0 10900 -379.74407 -379.74407 -0.094326764 -0.16340266 -0.099346263 -0.020231373 -379.74407 0 11000 -379.74407 -379.74407 -0.0027800049 0.0070592301 0.00035495446 -0.015754199 -379.74407 0 11100 -379.74407 -379.74407 -0.0004281331 -0.00084695653 0.0072030243 -0.0076404671 -379.74407 0 11200 -379.74407 -379.74407 1.2324552e-05 7.0926642e-06 2.0799468e-05 9.0815231e-06 -379.74407 0 11275 -379.74407 -379.74407 -1.4921864e-08 1.7168105e-08 -5.8770757e-08 -3.1629389e-09 -379.74407 0 Loop time of 4.77743 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 = -379.744055808 -379.744070158 -379.744070158 Force two-norm initial, final = 0.138209 7.34622e-11 Force max component initial, final = 0.100296 5.18447e-11 Final line search alpha, max atom move = 1 5.18447e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2555 | 4.2555 | 4.2555 | 0.0 | 89.08 Neigh | 0.11116 | 0.11116 | 0.11116 | 0.0 | 2.33 Comm | 0.06319 | 0.06319 | 0.06319 | 0.0 | 1.32 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.017442 | 0.017442 | 0.017442 | 0.0 | 0.37 Other | | 0.3298 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11275 -379.73804 -379.73804 -131.70159 -150.70772 77.510231 -321.90729 -379.73804 0 11300 -379.73819 -379.73819 -18.404612 -19.840082 32.097538 -67.47129 -379.73819 0 11400 -379.73827 -379.73827 -2.4697686 0.48101939 -6.6382372 -1.2520879 -379.73827 0 11500 -379.73828 -379.73828 1.6608419 6.7808664 -5.7237185 3.9253779 -379.73828 0 11600 -379.73828 -379.73828 0.74037539 0.92349557 0.67888247 0.61874812 -379.73828 0 11700 -379.73828 -379.73828 0.0036396473 0.04091452 -0.024159066 -0.0058365125 -379.73828 0 11800 -379.73828 -379.73828 0.0017938864 -0.0013260659 0.00094687571 0.0057608493 -379.73828 0 11900 -379.73828 -379.73828 -0.00083597239 -0.00058753866 -0.00021336528 -0.0017070132 -379.73828 0 12000 -379.73828 -379.73828 -7.5142094e-06 -5.0304453e-06 -5.0088629e-06 -1.250332e-05 -379.73828 0 12043 -379.73828 -379.73828 5.2327534e-08 4.3075041e-07 7.6692829e-07 -1.0406961e-06 -379.73828 0 Loop time of 6.76402 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.738042985 -379.738282585 -379.738282585 Force two-norm initial, final = 0.322073 4.23312e-09 Force max component initial, final = 0.283986 9.99052e-10 Final line search alpha, max atom move = 1 9.99052e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8102 | 5.8102 | 5.8102 | 0.0 | 85.90 Neigh | 0.4227 | 0.4227 | 0.4227 | 0.0 | 6.25 Comm | 0.16514 | 0.16514 | 0.16514 | 0.0 | 2.44 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.02 Other | | 0.364 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 12043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12043 -379.73198 -379.73198 11.11973 -113.74261 92.531415 54.570384 -379.73198 0 12100 -379.732 -379.732 -0.31582673 -0.17085821 -0.38909441 -0.38752756 -379.732 0 12200 -379.732 -379.732 -0.035377424 0.03207862 -0.039515346 -0.098695545 -379.732 0 12300 -379.732 -379.732 0.034270535 0.067278886 0.010194063 0.025338656 -379.732 0 12398 -379.732 -379.732 0.060846018 0.047082171 0.07294866 0.062507223 -379.732 0 Loop time of 2.97254 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.73198084 -379.731997417 -379.731997417 Force two-norm initial, final = 0.139018 9.45407e-05 Force max component initial, final = 0.100334 6.43461e-05 Final line search alpha, max atom move = 1 6.43461e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5455 | 2.5455 | 2.5455 | 0.0 | 85.64 Neigh | 0.081239 | 0.081239 | 0.081239 | 0.0 | 2.73 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 4.08 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.03 Other | | 0.2237 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12398 -379.72541 -379.72541 -83.366054 -193.4191 -2.7742585 -53.904804 -379.72541 0 12400 -379.72541 -379.72541 31.308357 52.547682 21.275813 20.101575 -379.72541 0 12500 -379.72544 -379.72544 -0.51895189 -1.8967832 0.23512622 0.10480129 -379.72544 0 12600 -379.72544 -379.72544 1.2117822 0.31023772 1.4408107 1.8842981 -379.72544 0 12700 -379.72544 -379.72544 -0.081163527 0.2185136 -0.27911747 -0.18288671 -379.72544 0 12800 -379.72544 -379.72544 0.0050524218 0.0067043855 -0.0037085484 0.012161428 -379.72544 0 12892 -379.72544 -379.72544 9.1766062e-06 6.5583506e-05 0.00012278573 -0.00016083941 -379.72544 0 Loop time of 4.14085 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.725406904 -379.725440046 -379.725440046 Force two-norm initial, final = 0.178025 1.89631e-07 Force max component initial, final = 0.170619 1.41872e-07 Final line search alpha, max atom move = 1 1.41872e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.721 | 3.721 | 3.721 | 0.0 | 89.86 Neigh | 0.086049 | 0.086049 | 0.086049 | 0.0 | 2.08 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 3.01 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.02 Other | | 0.208 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12892 -379.71868 -379.71868 11.725555 -113.0426 88.930963 59.288299 -379.71868 0 12900 -379.71869 -379.71869 -17.312299 -16.596001 -31.098694 -4.2422017 -379.71869 0 13000 -379.7187 -379.7187 0.18397299 1.9321415 -0.98374677 -0.39647579 -379.7187 0 13100 -379.7187 -379.7187 0.05262016 -0.73173497 0.67740154 0.21219391 -379.7187 0 13200 -379.7187 -379.7187 -0.26283363 0.016091696 -0.42879842 -0.37579417 -379.7187 0 13268 -379.7187 -379.7187 -0.0018253084 -0.015962166 -0.032111224 0.042597465 -379.7187 0 Loop time of 3.21825 on 1 procs for 376 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 = -379.718678667 -379.718697087 -379.718697087 Force two-norm initial, final = 0.138438 7.82422e-05 Force max component initial, final = 0.0997109 3.75732e-05 Final line search alpha, max atom move = 1 3.75732e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.839 | 2.839 | 2.839 | 0.0 | 88.21 Neigh | 0.085972 | 0.085972 | 0.085972 | 0.0 | 2.67 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 3.18 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.1902 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13268 -379.71163 -379.71163 12.352135 -112.07391 87.350399 61.779911 -379.71163 0 13300 -379.71165 -379.71165 3.9535968 -3.6651128 3.0310969 12.494806 -379.71165 0 13400 -379.71165 -379.71165 0.029923964 0.14445261 0.15919452 -0.21387524 -379.71165 0 13500 -379.71165 -379.71165 0.00017162298 0.019974253 0.007236792 -0.026696176 -379.71165 0 13600 -379.71165 -379.71165 -0.0037790283 -0.0026569493 -0.0029397822 -0.0057403533 -379.71165 0 13700 -379.71165 -379.71165 3.0284569e-09 -4.5429591e-08 6.2084183e-08 -7.5692212e-09 -379.71165 0 13714 -379.71165 -379.71165 -7.7517517e-09 1.1295245e-08 -2.6033888e-08 -8.5166122e-09 -379.71165 0 Loop time of 3.73084 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 = -379.711629278 -379.711648639 -379.711648639 Force two-norm initial, final = 0.137979 4.82527e-11 Force max component initial, final = 0.0988573 2.29629e-11 Final line search alpha, max atom move = 1 2.29629e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9386 | 2.9386 | 2.9386 | 0.0 | 78.76 Neigh | 0.062196 | 0.062196 | 0.062196 | 0.0 | 1.67 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 5.11 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.02 Other | | 0.5382 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13714 -379.70431 -379.70431 12.91141 -110.87854 85.746713 63.866052 -379.70431 0 13800 -379.70433 -379.70433 0.13301981 1.0852034 -2.3089633 1.6228193 -379.70433 0 13900 -379.70433 -379.70433 -0.010507166 0.0042855009 0.041523276 -0.077330275 -379.70433 0 14000 -379.70433 -379.70433 -0.0010612126 -0.011078373 0.004783974 0.0031107606 -379.70433 0 14100 -379.70433 -379.70433 -0.0002907281 3.4587714e-05 0.00016847413 -0.0010752461 -379.70433 0 14159 -379.70433 -379.70433 1.4857544e-08 2.3151279e-08 -3.2720812e-10 2.174856e-08 -379.70433 0 Loop time of 3.73062 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 = -379.704313031 -379.704333072 -379.704333072 Force two-norm initial, final = 0.137265 4.46134e-11 Force max component initial, final = 0.0978038 2.04227e-11 Final line search alpha, max atom move = 1 2.04227e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9771 | 2.9771 | 2.9771 | 0.0 | 79.80 Neigh | 0.080358 | 0.080358 | 0.080358 | 0.0 | 2.15 Comm | 0.1707 | 0.1707 | 0.1707 | 0.0 | 4.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.03 Other | | 0.5014 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 14159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14159 -379.69677 -379.69677 13.399161 -109.51278 84.02942 65.680847 -379.69677 0 14200 -379.69679 -379.69679 -2.646795 -1.7905552 4.4719727 -10.621802 -379.69679 0 14300 -379.69679 -379.69679 -0.13199126 -0.18207637 -0.20459565 -0.0093017626 -379.69679 0 14400 -379.69679 -379.69679 0.057619559 0.072545928 0.057245465 0.043067285 -379.69679 0 14500 -379.69679 -379.69679 0.0001618897 0.0040087188 -0.029029121 0.025506072 -379.69679 0 14600 -379.69679 -379.69679 -4.9650134e-05 -7.0634683e-05 -4.5375571e-06 -7.3778161e-05 -379.69679 0 14694 -379.69679 -379.69679 2.4981053e-09 -5.4731317e-10 -7.260756e-09 1.5302385e-08 -379.69679 0 Loop time of 4.47349 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.696767464 -379.69678812 -379.69678812 Force two-norm initial, final = 0.136319 3.41626e-11 Force max component initial, final = 0.0966 1.34979e-11 Final line search alpha, max atom move = 1 1.34979e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.035 | 4.035 | 4.035 | 0.0 | 90.20 Neigh | 0.080372 | 0.080372 | 0.080372 | 0.0 | 1.80 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 2.47 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.03 Other | | 0.2464 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 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 : 14694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14694 -379.68903 -379.68903 13.81825 -107.9654 82.23342 67.186727 -379.68903 0 14700 -379.68904 -379.68904 49.934116 37.25421 49.997557 62.550581 -379.68904 0 14800 -379.68905 -379.68905 -1.39252 -1.9479325 -2.8234103 0.59378273 -379.68905 0 14900 -379.68905 -379.68905 -0.33273899 -0.72613657 -0.59090719 0.31882679 -379.68905 0 15000 -379.68905 -379.68905 -0.10760641 -0.28995556 -0.24893396 0.21607031 -379.68905 0 15100 -379.68905 -379.68905 2.2577337e-05 -0.0052150147 0.0034895998 0.001793147 -379.68905 0 15110 -379.68905 -379.68905 -0.00029194383 -0.0059896929 -0.0021786873 0.0072925487 -379.68905 0 Loop time of 3.56855 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.689029658 -379.689050791 -379.689050791 Force two-norm initial, final = 0.135132 1.60428e-05 Force max component initial, final = 0.0952361 6.43265e-06 Final line search alpha, max atom move = 1 6.43265e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0523 | 3.0523 | 3.0523 | 0.0 | 85.53 Neigh | 0.065736 | 0.065736 | 0.065736 | 0.0 | 1.84 Comm | 0.092726 | 0.092726 | 0.092726 | 0.0 | 2.60 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.03 Other | | 0.3566 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15110 -379.68114 -379.68114 14.169668 -106.24811 80.360026 68.397086 -379.68114 0 15200 -379.68116 -379.68116 0.6302817 -0.49035464 1.7220222 0.65917753 -379.68116 0 15300 -379.68116 -379.68116 0.020697082 0.029264584 0.035000482 -0.0021738208 -379.68116 0 15400 -379.68116 -379.68116 0.00024707029 -7.3516187e-05 -0.00018181464 0.00099654168 -379.68116 0 15403 -379.68116 -379.68116 -7.7535722e-05 -0.00081160833 0.00077348855 -0.00019448739 -379.68116 0 Loop time of 2.54614 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.681135822 -379.681157276 -379.681157276 Force two-norm initial, final = 0.133708 1.0065e-06 Force max component initial, final = 0.0937222 7.15974e-07 Final line search alpha, max atom move = 1 7.15974e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.072 | 2.072 | 2.072 | 0.0 | 81.38 Neigh | 0.065801 | 0.065801 | 0.065801 | 0.0 | 2.58 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 6.42 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.03 Other | | 0.2441 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15403 -379.67312 -379.67312 14.455709 -104.35016 78.420434 69.296851 -379.67312 0 15500 -379.67314 -379.67314 -0.17729211 -1.3460823 0.72864874 0.085557206 -379.67314 0 15600 -379.67314 -379.67314 -0.056605014 0.28243896 -0.091352573 -0.36090143 -379.67314 0 15700 -379.67314 -379.67314 -0.097821019 -0.0076065196 -0.19599286 -0.089863679 -379.67314 0 15800 -379.67314 -379.67314 -0.010754774 -0.028425176 -0.0018279728 -0.0020111744 -379.67314 0 15900 -379.67314 -379.67314 -2.0076946e-06 2.9939383e-05 5.0476583e-05 -8.643905e-05 -379.67314 0 16000 -379.67314 -379.67314 -2.9326926e-08 -1.7337317e-08 -4.7067209e-08 -2.3576252e-08 -379.67314 0 16100 -379.67314 -379.67314 3.6952899e-09 -1.4107845e-10 8.3725165e-10 1.0389697e-08 -379.67314 0 16106 -379.67314 -379.67314 -3.6313182e-10 1.4507679e-09 -9.9821678e-09 7.4420044e-09 -379.67314 0 Loop time of 5.86752 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.673121229 -379.67314288 -379.67314288 Force two-norm initial, final = 0.132034 1.15065e-11 Force max component initial, final = 0.092049 8.80518e-12 Final line search alpha, max atom move = 1 8.80518e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1201 | 5.1201 | 5.1201 | 0.0 | 87.26 Neigh | 0.041135 | 0.041135 | 0.041135 | 0.0 | 0.70 Comm | 0.21625 | 0.21625 | 0.21625 | 0.0 | 3.69 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.03 Other | | 0.4882 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 16106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16106 -379.66502 -379.66502 14.677257 -102.29283 76.409021 69.915582 -379.66502 0 16200 -379.66504 -379.66504 0.4842019 1.2362887 1.4278383 -1.2115213 -379.66504 0 16300 -379.66504 -379.66504 -0.075101553 -0.27521677 -0.35050131 0.40041342 -379.66504 0 16394 -379.66504 -379.66504 0.032557344 0.0040485551 -0.0033157288 0.096939207 -379.66504 0 Loop time of 2.39505 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.665020263 -379.665041954 -379.665041954 Force two-norm initial, final = 0.130127 0.000107287 Force max component initial, final = 0.0902352 8.55114e-05 Final line search alpha, max atom move = 1 8.55114e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2187 | 2.2187 | 2.2187 | 0.0 | 92.64 Neigh | 0.03597 | 0.03597 | 0.03597 | 0.0 | 1.50 Comm | 0.047684 | 0.047684 | 0.047684 | 0.0 | 1.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.03 Other | | 0.09199 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 16394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16394 -379.65687 -379.65687 14.868631 -100.0748 74.330517 70.350173 -379.65687 0 16400 -379.65688 -379.65688 29.005687 88.790089 -27.966829 26.193802 -379.65688 0 16500 -379.65689 -379.65689 -0.27570547 -0.20182275 -0.29611858 -0.32917509 -379.65689 0 16600 -379.65689 -379.65689 0.041381544 0.061422507 0.034857726 0.0278644 -379.65689 0 16700 -379.65689 -379.65689 0.00032266854 0.00079830176 0.00036699502 -0.00019729114 -379.65689 0 16800 -379.65689 -379.65689 8.2096133e-05 8.6171018e-05 7.4659768e-05 8.5457612e-05 -379.65689 0 16900 -379.65689 -379.65689 1.0381592e-09 -3.8054051e-08 6.2164013e-08 -2.0995485e-08 -379.65689 0 16940 -379.65689 -379.65689 1.4862724e-09 -8.8995015e-10 1.936967e-09 3.4118004e-09 -379.65689 0 Loop time of 4.55209 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.656866258 -379.656887843 -379.656887843 Force two-norm initial, final = 0.128024 5.19223e-12 Force max component initial, final = 0.0882796 3.00963e-12 Final line search alpha, max atom move = 1 3.00963e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.069 | 4.069 | 4.069 | 0.0 | 89.39 Neigh | 0.045127 | 0.045127 | 0.045127 | 0.0 | 0.99 Comm | 0.078024 | 0.078024 | 0.078024 | 0.0 | 1.71 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.03 Other | | 0.3586 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 16940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16940 -379.64869 -379.64869 14.934064 -97.713891 72.197717 70.318365 -379.64869 0 17000 -379.64871 -379.64871 -0.094750794 5.3029815 -0.31071856 -5.2765153 -379.64871 0 17100 -379.64871 -379.64871 -0.1992899 0.029174058 -0.36074303 -0.26630072 -379.64871 0 17167 -379.64871 -379.64871 0.009448318 -0.067173327 0.033200152 0.06231813 -379.64871 0 Loop time of 1.92858 on 1 procs for 227 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 = -379.648691478 -379.64871283 -379.64871283 Force two-norm initial, final = 0.125615 8.63018e-05 Force max component initial, final = 0.086198 5.92604e-05 Final line search alpha, max atom move = 1 5.92604e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6425 | 1.6425 | 1.6425 | 0.0 | 85.16 Neigh | 0.042759 | 0.042759 | 0.042759 | 0.0 | 2.22 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 2.36 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.03 Other | | 0.1972 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17167 -379.64057 -379.64057 -127.69314 -130.95014 54.39421 -306.52349 -379.64057 0 17200 -379.64073 -379.64073 -9.49966 2.184086 -10.367035 -20.316031 -379.64073 0 17300 -379.64079 -379.64079 -8.5365882 -4.9726368 -10.770786 -9.8663417 -379.64079 0 17400 -379.6408 -379.6408 -1.0608665 -1.5772097 -1.0026721 -0.60271788 -379.6408 0 17500 -379.64081 -379.64081 -0.38565572 -1.2582927 0.41653605 -0.3152105 -379.64081 0 17600 -379.64081 -379.64081 0.026632509 0.033651416 0.017808968 0.028437143 -379.64081 0 17700 -379.64081 -379.64081 0.00029186878 0.00023408862 0.00044059378 0.00020092394 -379.64081 0 17800 -379.64081 -379.64081 1.8290072e-06 1.7620561e-05 1.5321693e-06 -1.3665709e-05 -379.64081 0 17877 -379.64081 -379.64081 -1.2512386e-08 -2.1169257e-08 -4.1836705e-09 -1.2184231e-08 -379.64081 0 Loop time of 6.27126 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.640574246 -379.640805563 -379.640805563 Force two-norm initial, final = 0.299329 2.31062e-11 Force max component initial, final = 0.270402 1.86738e-11 Final line search alpha, max atom move = 1 1.86738e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0841 | 5.0841 | 5.0841 | 0.0 | 81.07 Neigh | 0.45833 | 0.45833 | 0.45833 | 0.0 | 7.31 Comm | 0.14499 | 0.14499 | 0.14499 | 0.0 | 2.31 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.02 Other | | 0.5821 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 17877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17877 -379.63283 -379.63283 14.324224 -93.008888 68.261926 67.719634 -379.63283 0 17900 -379.63285 -379.63285 -0.30062011 1.9627609 -0.45729596 -2.4073253 -379.63285 0 18000 -379.63285 -379.63285 -0.36171632 -0.3879159 -0.29655748 -0.40067557 -379.63285 0 18100 -379.63285 -379.63285 -0.028345117 -0.076262358 -0.051209389 0.042436396 -379.63285 0 18200 -379.63285 -379.63285 0.0070017482 0.0065397328 0.0053936637 0.0090718482 -379.63285 0 18220 -379.63285 -379.63285 -0.0091687122 -0.0024554438 -0.0080765281 -0.016974165 -379.63285 0 Loop time of 2.89134 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.632831638 -379.632851931 -379.632851931 Force two-norm initial, final = 0.119838 1.6856e-05 Force max component initial, final = 0.0820406 1.49722e-05 Final line search alpha, max atom move = 1 1.49722e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6949 | 2.6949 | 2.6949 | 0.0 | 93.21 Neigh | 0.044444 | 0.044444 | 0.044444 | 0.0 | 1.54 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.64 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.03 Other | | 0.1325 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18220 -379.62495 -379.62495 14.245112 -90.211499 65.938728 67.008107 -379.62495 0 18300 -379.62497 -379.62497 0.55181199 1.7565301 5.5711336 -5.6722277 -379.62497 0 18400 -379.62497 -379.62497 0.28853466 0.27159426 0.36761172 0.22639799 -379.62497 0 18500 -379.62497 -379.62497 -0.13252602 -0.0034924478 -0.16239221 -0.2316934 -379.62497 0 18600 -379.62497 -379.62497 -0.0077117764 -0.025919485 -0.024130307 0.026914463 -379.62497 0 18700 -379.62497 -379.62497 -2.3417348e-06 -3.88918e-05 -4.8208315e-06 3.6687427e-05 -379.62497 0 18800 -379.62497 -379.62497 -3.4230619e-07 -8.1901999e-07 -3.2988866e-07 1.2199009e-07 -379.62497 0 18832 -379.62497 -379.62497 -1.0282397e-06 3.9935366e-06 -1.3765426e-06 -5.7017132e-06 -379.62497 0 Loop time of 5.14303 on 1 procs for 612 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624947119 -379.624966802 -379.624966802 Force two-norm initial, final = 0.11677 6.27775e-09 Force max component initial, final = 0.079574 5.02931e-09 Final line search alpha, max atom move = 1 5.02931e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3977 | 4.3977 | 4.3977 | 0.0 | 85.51 Neigh | 0.049401 | 0.049401 | 0.049401 | 0.0 | 0.96 Comm | 0.16354 | 0.16354 | 0.16354 | 0.0 | 3.18 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.02 Other | | 0.5309 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 18832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18832 -379.61716 -379.61716 14.131094 -87.282096 63.582997 66.092382 -379.61716 0 18900 -379.61718 -379.61718 -0.89904139 0.32603641 -0.61086219 -2.4122984 -379.61718 0 19000 -379.61718 -379.61718 -0.15770605 -0.27517524 0.024079161 -0.22202206 -379.61718 0 19100 -379.61718 -379.61718 4.9959207e-05 0.00044582763 -0.00043751421 0.00014156421 -379.61718 0 19122 -379.61718 -379.61718 -0.0024355853 -0.0023955117 -0.0026297315 -0.0022815126 -379.61718 0 Loop time of 2.45669 on 1 procs for 290 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 = -379.617159167 -379.617178138 -379.617178138 Force two-norm initial, final = 0.113515 3.73875e-06 Force max component initial, final = 0.0769909 2.31962e-06 Final line search alpha, max atom move = 1 2.31962e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0672 | 2.0672 | 2.0672 | 0.0 | 84.15 Neigh | 0.076935 | 0.076935 | 0.076935 | 0.0 | 3.13 Comm | 0.036394 | 0.036394 | 0.036394 | 0.0 | 1.48 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.03 Other | | 0.2754 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19122 -379.60955 -379.60955 -81.228857 -90.72832 -105.88124 -47.07701 -379.60955 0 19200 -379.60957 -379.60957 -0.93493709 7.3527703 -2.9129335 -7.244648 -379.60957 0 19300 -379.60957 -379.60957 1.5861926 1.4899512 1.0976641 2.1709626 -379.60957 0 19400 -379.60957 -379.60957 -1.1088501 -1.08529 -1.3593918 -0.88186854 -379.60957 0 19500 -379.60957 -379.60957 -0.075098821 0.97907795 -0.88862489 -0.31574952 -379.60957 0 19600 -379.60957 -379.60957 -0.056315523 0.11473866 -0.13291738 -0.15076785 -379.60957 0 19700 -379.60957 -379.60957 4.4218109e-05 0.00023627109 -0.00015664541 5.3028642e-05 -379.60957 0 19795 -379.60957 -379.60957 -1.1353957e-05 -2.8085306e-05 -1.3619676e-06 -4.6145973e-06 -379.60957 0 Loop time of 5.6737 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.609545515 -379.60957374 -379.60957374 Force two-norm initial, final = 0.131173 4.35812e-08 Force max component initial, final = 0.093398 2.47732e-08 Final line search alpha, max atom move = 1 2.47732e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0936 | 5.0936 | 5.0936 | 0.0 | 89.78 Neigh | 0.1924 | 0.1924 | 0.1924 | 0.0 | 3.39 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 1.88 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.31 Other | | 0.2633 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 19795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19795 -379.60209 -379.60209 13.528815 -81.163296 58.353761 63.39598 -379.60209 0 19800 -379.6021 -379.6021 17.940299 21.603089 56.467835 -24.250027 -379.6021 0 19900 -379.60211 -379.60211 -0.41555757 0.39145014 -1.6349506 -0.0031722313 -379.60211 0 20000 -379.60211 -379.60211 -0.095036848 -0.25713824 -0.19650993 0.16853763 -379.60211 0 20100 -379.60211 -379.60211 -0.022194079 -0.069024981 0.045457008 -0.043014262 -379.60211 0 20200 -379.60211 -379.60211 -0.00070608812 -0.0007293253 -0.00072222668 -0.00066671238 -379.60211 0 20232 -379.60211 -379.60211 -0.0024876587 -0.002684222 -0.0024737882 -0.0023049658 -379.60211 0 Loop time of 3.64965 on 1 procs for 437 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 = -379.602092693 -379.602109956 -379.602109956 Force two-norm initial, final = 0.106224 3.81588e-06 Force max component initial, final = 0.07159 2.36774e-06 Final line search alpha, max atom move = 1 2.36774e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2056 | 3.2056 | 3.2056 | 0.0 | 87.83 Neigh | 0.044957 | 0.044957 | 0.044957 | 0.0 | 1.23 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 2.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.03 Other | | 0.293 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 20232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20232 -379.59488 -379.59488 36.763205 -14.334065 55.857501 68.766178 -379.59488 0 20300 -379.5949 -379.5949 -1.5496736 1.0239526 -0.033065031 -5.6399085 -379.5949 0 20400 -379.5949 -379.5949 -0.071019552 -0.031665807 -0.11546674 -0.065926108 -379.5949 0 20432 -379.5949 -379.5949 -0.038511117 -0.064955723 -0.041527584 -0.0090500447 -379.5949 0 Loop time of 1.69818 on 1 procs for 200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.594884938 -379.59490314 -379.59490314 Force two-norm initial, final = 0.0819251 6.9144e-05 Force max component initial, final = 0.0606558 5.7297e-05 Final line search alpha, max atom move = 1 5.7297e-05 Iterations, force evaluations = 200 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 79.51 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 1.26 Comm | 0.096334 | 0.096334 | 0.096334 | 0.0 | 5.67 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.99 Other | | 0.2135 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 20432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20432 -379.58792 -379.58792 12.511508 -75.584323 53.267223 59.851624 -379.58792 0 20500 -379.58794 -379.58794 0.016122821 -0.67419963 0.71109252 0.011475573 -379.58794 0 20600 -379.58794 -379.58794 -0.0032721362 -0.0043377076 0.013786087 -0.019264788 -379.58794 0 20700 -379.58794 -379.58794 -0.0004277101 -0.003884695 -0.0011057888 0.0037073535 -379.58794 0 20800 -379.58794 -379.58794 -7.6079899e-05 0.00028499261 0.00027790936 -0.00079114166 -379.58794 0 20900 -379.58794 -379.58794 -9.5549965e-08 -1.2881847e-07 -3.5097125e-07 1.9313983e-07 -379.58794 0 21000 -379.58794 -379.58794 -5.4490553e-09 -4.4002123e-08 1.1505573e-08 1.6149385e-08 -379.58794 0 21035 -379.58794 -379.58794 5.2151941e-09 3.3759448e-09 3.0846319e-09 9.1850056e-09 -379.58794 0 Loop time of 5.00131 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 = -379.587923064 -379.587938313 -379.587938313 Force two-norm initial, final = 0.0988937 1.08705e-11 Force max component initial, final = 0.0666716 8.10184e-12 Final line search alpha, max atom move = 1 8.10184e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1303 | 4.1303 | 4.1303 | 0.0 | 82.58 Neigh | 0.042571 | 0.042571 | 0.042571 | 0.0 | 0.85 Comm | 0.22752 | 0.22752 | 0.22752 | 0.0 | 4.55 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.02 Other | | 0.5994 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 21035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21035 -379.58117 -379.58117 12.201301 -72.024188 50.744727 57.883365 -379.58117 0 21100 -379.58119 -379.58119 0.95482889 0.96198197 1.5686341 0.33387059 -379.58119 0 21200 -379.58119 -379.58119 -0.0099884782 -0.012927883 0.032129487 -0.049167038 -379.58119 0 21300 -379.58119 -379.58119 0.0011639941 -0.026379404 0.007325367 0.02254602 -379.58119 0 21312 -379.58119 -379.58119 0.030364007 0.022207275 0.047732139 0.021152605 -379.58119 0 Loop time of 2.31478 on 1 procs for 277 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 = -379.581174999 -379.581189197 -379.581189197 Force two-norm initial, final = 0.0946811 5.10378e-05 Force max component initial, final = 0.0635319 4.21035e-05 Final line search alpha, max atom move = 1 4.21035e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8745 | 1.8745 | 1.8745 | 0.0 | 80.98 Neigh | 0.0050595 | 0.0050595 | 0.0050595 | 0.0 | 0.22 Comm | 0.079823 | 0.079823 | 0.079823 | 0.0 | 3.45 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.02 Other | | 0.3547 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 21312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21312 -379.57469 -379.57469 35.527532 -4.4034639 48.196276 62.789783 -379.57469 0 21400 -379.5747 -379.5747 0.67152499 -1.8073695 0.67708044 3.1448641 -379.5747 0 21500 -379.5747 -379.5747 0.015577302 0.06492927 0.052626724 -0.070824088 -379.5747 0 21600 -379.5747 -379.5747 0.095029491 0.077478507 0.10703017 0.10057979 -379.5747 0 21645 -379.5747 -379.5747 0.0010763593 -0.0017674527 -0.0088240535 0.013820584 -379.5747 0 Loop time of 2.89147 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.574686798 -379.574702186 -379.574702186 Force two-norm initial, final = 0.0725857 1.85079e-05 Force max component initial, final = 0.0553869 1.21912e-05 Final line search alpha, max atom move = 1 1.21912e-05 Iterations, force evaluations = 333 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5037 | 2.5037 | 2.5037 | 0.0 | 86.59 Neigh | 0.1016 | 0.1016 | 0.1016 | 0.0 | 3.51 Comm | 0.084256 | 0.084256 | 0.084256 | 0.0 | 2.91 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.02 Other | | 0.2011 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 21645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21645 -379.56856 -379.56856 10.985339 -65.794825 45.492987 53.257854 -379.56856 0 21700 -379.56858 -379.56858 2.114432 5.6108834 3.2317023 -2.4992898 -379.56858 0 21800 -379.56858 -379.56858 0.023177668 0.073235596 0.090077445 -0.093780038 -379.56858 0 21900 -379.56858 -379.56858 0.014159421 0.026956974 0.021345431 -0.0058241405 -379.56858 0 22000 -379.56858 -379.56858 0.0018339905 0.0019246668 0.0019185594 0.0016587454 -379.56858 0 22100 -379.56858 -379.56858 2.1796356e-07 1.6913171e-07 1.4569653e-07 3.3906244e-07 -379.56858 0 22200 -379.56858 -379.56858 3.0304762e-09 1.3535692e-08 -2.5227227e-10 -4.1919911e-09 -379.56858 0 22229 -379.56858 -379.56858 -5.5415348e-09 7.6563701e-09 -1.1180713e-08 -1.3100262e-08 -379.56858 0 Loop time of 4.90701 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.568564743 -379.568576717 -379.568576717 Force two-norm initial, final = 0.0863409 1.69104e-11 Force max component initial, final = 0.0580392 1.15559e-11 Final line search alpha, max atom move = 1 1.15559e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3009 | 4.3009 | 4.3009 | 0.0 | 87.65 Neigh | 0.057191 | 0.057191 | 0.057191 | 0.0 | 1.17 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 3.04 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.03 Other | | 0.398 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 22229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22229 -379.56271 -379.56271 10.528256 -62.02731 42.850078 50.762 -379.56271 0 22300 -379.56272 -379.56272 -1.5161654 -0.80485133 -0.21546839 -3.5281765 -379.56272 0 22400 -379.56272 -379.56272 0.29091306 0.48457052 0.40065185 -0.012483183 -379.56272 0 22500 -379.56272 -379.56272 0.045088879 -0.0031409365 -0.022938012 0.16134559 -379.56272 0 22600 -379.56272 -379.56272 -0.014975767 -0.11936223 0.070559395 0.0038755295 -379.56272 0 22700 -379.56272 -379.56272 -4.1278639e-05 -0.00028359322 -0.00030892509 0.00046868239 -379.56272 0 22800 -379.56272 -379.56272 -9.4089382e-07 -1.1555006e-06 -1.3197259e-06 -3.4745496e-07 -379.56272 0 22900 -379.56272 -379.56272 -1.8930807e-08 -1.9286286e-09 -3.2904089e-08 -2.1959703e-08 -379.56272 0 22919 -379.56272 -379.56272 4.1755776e-08 7.2502506e-08 -7.8610343e-10 5.3550924e-08 -379.56272 0 Loop time of 5.7795 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 = -379.562712306 -379.562723148 -379.562723148 Force two-norm initial, final = 0.0816827 7.98019e-11 Force max component initial, final = 0.0547162 6.39592e-11 Final line search alpha, max atom move = 1 6.39592e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0725 | 5.0725 | 5.0725 | 0.0 | 87.77 Neigh | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.40 Comm | 0.19945 | 0.19945 | 0.19945 | 0.0 | 3.45 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.03 Other | | 0.4827 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22919 -379.55715 -379.55715 10.038756 -58.188006 40.173332 48.130941 -379.55715 0 23000 -379.55716 -379.55716 3.9975674 4.5454149 2.8072369 4.6400503 -379.55716 0 23100 -379.55716 -379.55716 -0.0043972699 -0.31138235 -0.019487193 0.31767773 -379.55716 0 23200 -379.55716 -379.55716 0.016950684 0.068620407 -0.0054725884 -0.012295766 -379.55716 0 23300 -379.55716 -379.55716 9.2752311e-05 0.0067089922 -0.0054819701 -0.00094876511 -379.55716 0 23385 -379.55716 -379.55716 7.9187083e-08 -9.9453244e-07 1.0066681e-06 2.2542555e-07 -379.55716 0 Loop time of 3.93835 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.557148944 -379.557158672 -379.557158672 Force two-norm initial, final = 0.0768973 1.28943e-09 Force max component initial, final = 0.0513299 8.88011e-10 Final line search alpha, max atom move = 1 8.88011e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3674 | 3.3674 | 3.3674 | 0.0 | 85.50 Neigh | 0.075118 | 0.075118 | 0.075118 | 0.0 | 1.91 Comm | 0.12286 | 0.12286 | 0.12286 | 0.0 | 3.12 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.03 Other | | 0.3717 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23385 -379.55194 -379.55194 -85.654617 -60.376053 -129.60335 -66.984445 -379.55194 0 23400 -379.55196 -379.55196 9.8065059 11.389204 16.709358 1.3209562 -379.55196 0 23500 -379.55196 -379.55196 0.15787495 -7.5933224 4.0900195 3.9769277 -379.55196 0 23600 -379.55197 -379.55197 0.55530785 0.76645225 0.11526854 0.78420276 -379.55197 0 23700 -379.55197 -379.55197 -0.1098479 -0.17621566 -0.0070590175 -0.14626903 -379.55197 0 23736 -379.55197 -379.55197 -0.0056728032 -0.0085954311 0.0049993183 -0.013422297 -379.55197 0 Loop time of 3.05531 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.551939733 -379.551965778 -379.551965778 Force two-norm initial, final = 0.140053 1.94733e-05 Force max component initial, final = 0.114329 1.18398e-05 Final line search alpha, max atom move = 1 1.18398e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6435 | 2.6435 | 2.6435 | 0.0 | 86.52 Neigh | 0.13777 | 0.13777 | 0.13777 | 0.0 | 4.51 Comm | 0.073535 | 0.073535 | 0.073535 | 0.0 | 2.41 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.03 Other | | 0.1996 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 23736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23736 -379.54708 -379.54708 8.7524341 -50.346529 34.355361 42.24847 -379.54708 0 23800 -379.54708 -379.54708 0.2293014 -1.0173258 2.9336613 -1.2284313 -379.54708 0 23900 -379.54708 -379.54708 0.19427561 0.54278978 0.44813947 -0.40810241 -379.54708 0 24000 -379.54708 -379.54708 -0.30645835 -0.39775861 -0.23760297 -0.28401347 -379.54708 0 24100 -379.54708 -379.54708 -0.086184702 -0.057022532 -0.0083385276 -0.19319305 -379.54708 0 24200 -379.54708 -379.54708 0.00010379393 0.00034816701 0.0002377531 -0.0002745383 -379.54708 0 24300 -379.54708 -379.54708 -1.0270252e-06 5.887305e-06 -1.7637051e-06 -7.2046757e-06 -379.54708 0 24319 -379.54708 -379.54708 -4.9963303e-06 -4.6955412e-06 -5.5022172e-06 -4.7912326e-06 -379.54708 0 Loop time of 4.85989 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 = -379.547076653 -379.547084197 -379.547084197 Force two-norm initial, final = 0.0667249 8.83794e-09 Force max component initial, final = 0.0444102 4.85341e-09 Final line search alpha, max atom move = 1 4.85341e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.424 | 4.424 | 4.424 | 0.0 | 91.03 Neigh | 0.039341 | 0.039341 | 0.039341 | 0.0 | 0.81 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 2.31 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.03 Other | | 0.2828 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 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 : 24319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24319 -379.54253 -379.54253 8.1826187 -46.298703 31.608369 39.23819 -379.54253 0 24400 -379.54254 -379.54254 -0.89568915 -0.1520271 -1.1288928 -1.4061476 -379.54254 0 24500 -379.54254 -379.54254 0.043863495 -0.041215282 0.066856324 0.10594944 -379.54254 0 24600 -379.54254 -379.54254 -0.00040725847 0.00055446602 -0.00083922777 -0.00093701367 -379.54254 0 24700 -379.54254 -379.54254 -9.9653409e-07 -6.222679e-06 -5.8100714e-06 9.0431481e-06 -379.54254 0 24800 -379.54254 -379.54254 6.6496586e-10 2.0220885e-09 2.6398541e-09 -2.6670451e-09 -379.54254 0 24804 -379.54254 -379.54254 -2.5120386e-09 -2.2423336e-09 -3.5229547e-09 -1.7708274e-09 -379.54254 0 Loop time of 4.03691 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.542529987 -379.542536499 -379.542536499 Force two-norm initial, final = 0.0615869 5.05816e-12 Force max component initial, final = 0.0408399 3.10756e-12 Final line search alpha, max atom move = 1 3.10756e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3044 | 3.3044 | 3.3044 | 0.0 | 81.85 Neigh | 0.039306 | 0.039306 | 0.039306 | 0.0 | 0.97 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 4.27 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.03 Other | | 0.5197 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 24804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24804 -379.53833 -379.53833 7.5825391 -42.206682 28.84928 36.105019 -379.53833 0 24900 -379.53834 -379.53834 -0.099667798 1.3395872 -0.12039165 -1.518199 -379.53834 0 25000 -379.53834 -379.53834 -0.057019429 -0.48783642 -0.10884688 0.42562502 -379.53834 0 25100 -379.53834 -379.53834 0.15096573 0.35642831 0.1776104 -0.081141538 -379.53834 0 25200 -379.53834 -379.53834 -0.0095013743 -0.016029819 -0.0048588265 -0.007615477 -379.53834 0 25277 -379.53834 -379.53834 -0.00076434954 -0.00037436858 -0.0011470653 -0.00077161475 -379.53834 0 Loop time of 3.93233 on 1 procs for 473 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 = -379.538329698 -379.538335231 -379.538335231 Force two-norm initial, final = 0.0563527 1.42254e-06 Force max component initial, final = 0.0372306 1.01182e-06 Final line search alpha, max atom move = 1 1.01182e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5157 | 3.5157 | 3.5157 | 0.0 | 89.40 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 0.69 Comm | 0.090142 | 0.090142 | 0.090142 | 0.0 | 2.29 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.03 Other | | 0.2984 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 25277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25277 -379.53449 -379.53449 6.9593148 -38.067281 26.073733 32.871492 -379.53449 0 25300 -379.53449 -379.53449 0.80644879 -0.49110894 0.51122619 2.3992291 -379.53449 0 25400 -379.53449 -379.53449 -0.038129018 -0.4851962 -0.47270737 0.84351652 -379.53449 0 25500 -379.53449 -379.53449 0.073380243 0.044769266 0.084085714 0.091285749 -379.53449 0 25530 -379.53449 -379.53449 0.058529463 0.075433836 0.053198077 0.046956475 -379.53449 0 Loop time of 2.14895 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534487175 -379.534491787 -379.534491787 Force two-norm initial, final = 0.0510302 9.93575e-05 Force max component initial, final = 0.0335794 6.65423e-05 Final line search alpha, max atom move = 1 6.65423e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.892 | 1.892 | 1.892 | 0.0 | 88.05 Neigh | 0.04103 | 0.04103 | 0.04103 | 0.0 | 1.91 Comm | 0.062883 | 0.062883 | 0.062883 | 0.0 | 2.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.03 Other | | 0.1523 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 25530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25530 -379.53101 -379.53101 6.3760303 -33.809126 23.340295 29.596921 -379.53101 0 25600 -379.53102 -379.53102 0.38446384 0.31913693 0.43079586 0.40345871 -379.53102 0 25700 -379.53102 -379.53102 0.18329218 0.17689723 0.39177879 -0.018799477 -379.53102 0 25800 -379.53102 -379.53102 0.040909677 0.028359229 0.0057877955 0.088582005 -379.53102 0 25878 -379.53102 -379.53102 0.0011374713 0.0015422968 0.00080964512 0.001060472 -379.53102 0 Loop time of 2.93206 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.53101264 -379.531016424 -379.531016424 Force two-norm initial, final = 0.045632 2.74178e-06 Force max component initial, final = 0.0298234 1.36051e-06 Final line search alpha, max atom move = 1 1.36051e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3746 | 2.3746 | 2.3746 | 0.0 | 80.99 Neigh | 0.063008 | 0.063008 | 0.063008 | 0.0 | 2.15 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 3.42 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.02 Other | | 0.3935 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 25878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25878 -379.52798 -379.52798 -42.045152 -116.34585 20.487948 -30.277554 -379.52798 0 25900 -379.52799 -379.52799 1.611505 1.2284395 -5.1313065 8.7373821 -379.52799 0 26000 -379.52799 -379.52799 0.46631407 0.47134138 -3.3415364 4.2691372 -379.52799 0 26100 -379.52799 -379.52799 -0.86315489 -0.73883883 -0.81037797 -1.0402479 -379.52799 0 26200 -379.52799 -379.52799 -0.57425901 -0.37656438 -0.69947389 -0.64673877 -379.52799 0 26300 -379.52799 -379.52799 -0.0010320475 0.020135162 -0.012762468 -0.010468836 -379.52799 0 26400 -379.52799 -379.52799 -2.8107841e-05 -3.4599327e-05 -2.687024e-05 -2.2853954e-05 -379.52799 0 26462 -379.52799 -379.52799 -3.8177422e-06 -1.5780708e-06 -1.5204576e-05 5.3294206e-06 -379.52799 0 Loop time of 4.89471 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 = -379.527977301 -379.527987905 -379.527987905 Force two-norm initial, final = 0.107973 1.4514e-08 Force max component initial, final = 0.102631 1.34114e-08 Final line search alpha, max atom move = 1 1.34114e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3505 | 4.3505 | 4.3505 | 0.0 | 88.88 Neigh | 0.045951 | 0.045951 | 0.045951 | 0.0 | 0.94 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 2.30 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.03779 | 0.03779 | 0.03779 | 0.0 | 0.77 Other | | 0.3476 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 26462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26462 -379.52549 -379.52549 4.3130846 -26.465045 17.70127 21.703029 -379.52549 0 26500 -379.52549 -379.52549 1.0268328 0.73569986 0.87089535 1.4739033 -379.52549 0 26600 -379.52549 -379.52549 -0.014160006 0.04042657 0.5588717 -0.64177829 -379.52549 0 26700 -379.52549 -379.52549 -0.39895204 -0.29234873 -0.32113574 -0.58337165 -379.52549 0 26800 -379.52549 -379.52549 -0.035184958 -0.067899277 -0.049620231 0.011964635 -379.52549 0 26900 -379.52549 -379.52549 0.0018189515 0.0034238127 0.0050750081 -0.0030419663 -379.52549 0 26989 -379.52549 -379.52549 -1.9787028e-06 -2.9753346e-06 -7.8334353e-07 -2.1774304e-06 -379.52549 0 Loop time of 4.36191 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.525488425 -379.525490665 -379.525490665 Force two-norm initial, final = 0.0347597 4.7458e-09 Force max component initial, final = 0.0233445 2.62455e-09 Final line search alpha, max atom move = 1 2.62455e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7629 | 3.7629 | 3.7629 | 0.0 | 86.27 Neigh | 0.019632 | 0.019632 | 0.019632 | 0.0 | 0.45 Comm | 0.092658 | 0.092658 | 0.092658 | 0.0 | 2.12 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.03 Other | | 0.4854 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26989 -379.52339 -379.52339 3.614029 -22.18508 14.877653 18.149514 -379.52339 0 27000 -379.52339 -379.52339 -0.68842265 -0.93429396 0.081827454 -1.2128015 -379.52339 0 27100 -379.52339 -379.52339 -0.45894299 -0.23334542 -0.9412515 -0.20223206 -379.52339 0 27200 -379.52339 -379.52339 -0.17520612 -0.45848178 0.06935951 -0.13649608 -379.52339 0 27300 -379.52339 -379.52339 -0.03893918 0.012648112 0.021146696 -0.15061235 -379.52339 0 27400 -379.52339 -379.52339 -4.5327472e-05 0.0002053961 -2.6933764e-05 -0.00031444475 -379.52339 0 27457 -379.52339 -379.52339 1.2286559e-05 3.0620688e-05 -4.6371958e-06 1.0876185e-05 -379.52339 0 Loop time of 3.8963 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 = -379.523387655 -379.5233893 -379.5233893 Force two-norm initial, final = 0.0291661 3.07748e-08 Force max component initial, final = 0.0195693 2.70106e-08 Final line search alpha, max atom move = 1 2.70106e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4854 | 3.4854 | 3.4854 | 0.0 | 89.45 Neigh | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.04 Comm | 0.056941 | 0.056941 | 0.056941 | 0.0 | 1.46 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.03 Other | | 0.3511 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27457 -379.52169 -379.52169 2.9034442 -17.88123 12.046732 14.544831 -379.52169 0 27500 -379.52169 -379.52169 -0.035582215 0.013171344 0.049943998 -0.16986199 -379.52169 0 27600 -379.52169 -379.52169 -0.037178686 -0.036919637 -0.034714295 -0.039902126 -379.52169 0 27700 -379.52169 -379.52169 -0.0016356695 -0.0011108931 -0.0019299922 -0.0018661231 -379.52169 0 27800 -379.52169 -379.52169 -7.3163824e-05 -0.00013190715 -8.7683709e-05 9.9388418e-08 -379.52169 0 27900 -379.52169 -379.52169 -9.412016e-09 -7.6120975e-09 -1.3285227e-08 -7.3387237e-09 -379.52169 0 27967 -379.52169 -379.52169 -7.3072494e-09 -1.190832e-08 -3.4231922e-08 2.4218494e-08 -379.52169 0 Loop time of 4.20121 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.521688537 -379.521689682 -379.521689682 Force two-norm initial, final = 0.0235334 3.87097e-11 Force max component initial, final = 0.0157729 3.01957e-11 Final line search alpha, max atom move = 1 3.01957e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7961 | 3.7961 | 3.7961 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 2.66 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.03 Other | | 0.2919 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27967 -379.5204 -379.5204 2.1834606 -13.558233 9.2100323 10.898583 -379.5204 0 28000 -379.5204 -379.5204 0.25807302 -0.6504813 0.17349741 1.2512029 -379.5204 0 28100 -379.5204 -379.5204 0.079445281 -0.076491498 -0.0066929898 0.32152033 -379.5204 0 28200 -379.5204 -379.5204 0.02240123 -0.0047649792 0.057538368 0.014430302 -379.5204 0 28300 -379.5204 -379.5204 0.0024435085 0.00295519 0.0010509505 0.0033243849 -379.5204 0 28400 -379.5204 -379.5204 4.6426598e-07 -3.5531658e-07 -1.5319409e-07 1.9013086e-06 -379.5204 0 28500 -379.5204 -379.5204 -6.1802897e-09 -2.1006832e-08 1.8956708e-08 -1.6490745e-08 -379.5204 0 28551 -379.5204 -379.5204 -1.3830361e-08 -3.1262562e-08 2.2269362e-09 -1.2455457e-08 -379.5204 0 Loop time of 4.81435 on 1 procs for 584 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 = -379.520395837 -379.520396582 -379.520396582 Force two-norm initial, final = 0.017876 2.99633e-11 Force max component initial, final = 0.0119597 2.75768e-11 Final line search alpha, max atom move = 1 2.75768e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4151 | 4.4151 | 4.4151 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 2.74 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.03 Other | | 0.2659 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28551 -379.51951 -379.51951 1.4562791 -9.2205906 6.3690063 7.2204217 -379.51951 0 28600 -379.51951 -379.51951 0.021136136 -0.05352579 0.039020363 0.077913835 -379.51951 0 28700 -379.51951 -379.51951 0.16284758 0.011183629 0.080763965 0.39659516 -379.51951 0 28738 -379.51951 -379.51951 0.036532126 0.010832535 -0.013068414 0.11183226 -379.51951 0 Loop time of 1.53831 on 1 procs for 187 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519513235 -379.519513683 -379.519513683 Force two-norm initial, final = 0.0122191 0.000101695 Force max component initial, final = 0.00813347 9.86469e-05 Final line search alpha, max atom move = 1 9.86469e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098004 | 0.0098004 | 0.0098004 | 0.0 | 0.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.03 Other | | 0.1257 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28738 -379.51904 -379.51904 0.76057506 -4.8620665 3.5120343 3.6317574 -379.51904 0 28800 -379.51904 -379.51904 -0.015311858 0.15062983 -0.028351361 -0.16821405 -379.51904 0 28900 -379.51904 -379.51904 0.10434025 0.13745507 0.043560558 0.13200512 -379.51904 0 28962 -379.51904 -379.51904 -0.049878617 -0.060943057 -0.084262388 -0.0044304045 -379.51904 0 Loop time of 1.86214 on 1 procs for 224 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 = -379.519043321 -379.519043578 -379.519043578 Force two-norm initial, final = 0.00668186 0.000126435 Force max component initial, final = 0.00428883 7.43277e-05 Final line search alpha, max atom move = 1 7.43277e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5722 | 1.5722 | 1.5722 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092952 | 0.092952 | 0.092952 | 0.0 | 4.99 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.03 Other | | 0.1965 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28962 -379.51906 -379.51906 -47.805425 -87.291486 0.59549262 -56.720283 -379.51906 0 29000 -379.51907 -379.51907 -0.48125402 3.6764934 -2.657998 -2.4622575 -379.51907 0 29100 -379.51907 -379.51907 -0.93640254 -3.7148867 1.0933854 -0.18770628 -379.51907 0 29200 -379.51907 -379.51907 -0.43337515 -1.8113724 0.053328503 0.45791849 -379.51907 0 29300 -379.51907 -379.51907 -0.3157967 -0.58044994 -0.058054381 -0.30888579 -379.51907 0 29400 -379.51907 -379.51907 0.001388209 -0.00019767531 -0.00041134581 0.004773648 -379.51907 0 29411 -379.51907 -379.51907 -0.00032909298 -0.0014737472 -0.0026443498 0.0031308181 -379.51907 0 Loop time of 3.81559 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519062746 -379.519072298 -379.519072298 Force two-norm initial, final = 0.0921151 4.14449e-06 Force max component initial, final = 0.0769998 2.76164e-06 Final line search alpha, max atom move = 1 2.76164e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.264 | 3.264 | 3.264 | 0.0 | 85.54 Neigh | 0.094815 | 0.094815 | 0.094815 | 0.0 | 2.48 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 1.94 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.03 Other | | 0.3816 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 29411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29411 -379.51965 -379.51965 -1.4177832 2.8034879 -2.1630894 -4.8937482 -379.51965 0 29500 -379.51965 -379.51965 -0.098827257 0.045430106 -0.13047759 -0.21143428 -379.51965 0 29600 -379.51965 -379.51965 -0.20726535 -0.10687769 -0.29038333 -0.22453501 -379.51965 0 29700 -379.51965 -379.51965 -0.0032106313 -0.0034899156 -0.0058467259 -0.00029525232 -379.51965 0 29718 -379.51965 -379.51965 -0.00053618332 -0.0011941602 0.0015546871 -0.0019690769 -379.51965 0 Loop time of 2.54813 on 1 procs for 307 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 = -379.519648886 -379.519649071 -379.519649071 Force two-norm initial, final = 0.00571395 3.10822e-06 Force max component initial, final = 0.00431662 1.73686e-06 Final line search alpha, max atom move = 1 1.73686e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.281 | 2.281 | 2.281 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085428 | 0.085428 | 0.085428 | 0.0 | 3.35 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.016986 | 0.016986 | 0.016986 | 0.0 | 0.67 Other | | 0.1646 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29718 -379.52064 -379.52064 -2.1618757 7.1528346 -5.0083013 -8.6301603 -379.52064 0 29800 -379.52064 -379.52064 0.66848436 0.5579209 0.62018994 0.82734223 -379.52064 0 29900 -379.52064 -379.52064 0.089492179 0.079471008 0.091281687 0.097723843 -379.52064 0 30000 -379.52064 -379.52064 0.01572188 0.020393948 0.011155621 0.015616072 -379.52064 0 30063 -379.52064 -379.52064 0.00058598276 0.0014751328 -0.0015906594 0.0018734749 -379.52064 0 Loop time of 2.8522 on 1 procs for 345 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 = -379.520643464 -379.520643796 -379.520643796 Force two-norm initial, final = 0.0111548 4.69657e-06 Force max component initial, final = 0.00761238 1.65253e-06 Final line search alpha, max atom move = 1 1.65253e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5697 | 2.5697 | 2.5697 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050566 | 0.050566 | 0.050566 | 0.0 | 1.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.60 Other | | 0.2147 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30063 -379.52205 -379.52205 -2.9012599 11.496729 -7.8582968 -12.342212 -379.52205 0 30100 -379.52205 -379.52205 1.3534664 1.9709804 0.44928531 1.6401334 -379.52205 0 30200 -379.52205 -379.52205 -0.011833402 -0.028876862 0.033934252 -0.040557595 -379.52205 0 30300 -379.52205 -379.52205 0.00018832213 0.00012011208 4.297914e-05 0.00040187517 -379.52205 0 30400 -379.52205 -379.52205 -7.9625368e-06 -1.1464959e-05 -3.9345235e-06 -8.4881278e-06 -379.52205 0 30500 -379.52205 -379.52205 -1.5830223e-07 1.0746263e-07 2.3567289e-07 -8.180422e-07 -379.52205 0 30544 -379.52205 -379.52205 -2.5798553e-09 -1.0995639e-08 -3.0629535e-09 6.3190266e-09 -379.52205 0 Loop time of 4.00185 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522054227 -379.522054813 -379.522054813 Force two-norm initial, final = 0.0167905 1.51996e-11 Force max component initial, final = 0.0108866 9.6988e-12 Final line search alpha, max atom move = 1 9.6988e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4486 | 3.4486 | 3.4486 | 0.0 | 86.18 Neigh | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.04 Comm | 0.17616 | 0.17616 | 0.17616 | 0.0 | 4.40 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.03 Other | | 0.3741 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30544 -379.52388 -379.52388 -3.6368255 15.824111 -10.699583 -16.035005 -379.52388 0 30600 -379.52388 -379.52388 -0.22571833 -0.18547711 -0.28305544 -0.20862244 -379.52388 0 30700 -379.52388 -379.52388 0.0057136283 0.007076285 0.029158335 -0.019093735 -379.52388 0 30756 -379.52388 -379.52388 -0.0022055425 -0.0021297498 -0.0015347839 -0.002952094 -379.52388 0 Loop time of 1.76453 on 1 procs for 212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523878433 -379.523879378 -379.523879378 Force two-norm initial, final = 0.0224548 3.72199e-06 Force max component initial, final = 0.0141439 2.60394e-06 Final line search alpha, max atom move = 1 2.60394e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6336 | 1.6336 | 1.6336 | 0.0 | 92.58 Neigh | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.10 Comm | 0.027493 | 0.027493 | 0.027493 | 0.0 | 1.56 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.03 Other | | 0.1012 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25221 ave 25221 max 25221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25221 Ave neighs/atom = 217.422 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30756 -379.52611 -379.52611 -4.3663335 20.133932 -13.538599 -19.694334 -379.52611 0 30800 -379.52611 -379.52611 0.60971635 1.2628238 -1.4717191 2.0380443 -379.52611 0 30900 -379.52611 -379.52611 0.0041091669 -0.018211408 0.013974569 0.01656434 -379.52611 0 31000 -379.52611 -379.52611 0.00035597801 0.0004645987 3.8391353e-05 0.00056494397 -379.52611 0 31100 -379.52611 -379.52611 2.4067381e-05 -2.9783349e-05 7.7985148e-05 2.4000344e-05 -379.52611 0 31138 -379.52611 -379.52611 -6.8091232e-08 4.8198296e-07 1.0628554e-06 -1.749112e-06 -379.52611 0 Loop time of 3.15515 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52611225 -379.526113658 -379.526113658 Force two-norm initial, final = 0.0281095 4.84687e-09 Force max component initial, final = 0.0177594 1.54283e-09 Final line search alpha, max atom move = 1 1.54283e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6967 | 2.6967 | 2.6967 | 0.0 | 85.47 Neigh | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.05 Comm | 0.13805 | 0.13805 | 0.13805 | 0.0 | 4.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.03 Other | | 0.3177 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31138 -379.52875 -379.52875 -5.0815988 24.426541 -16.367705 -23.303633 -379.52875 0 31200 -379.52875 -379.52875 1.0513911 0.80339041 1.1984672 1.1523156 -379.52875 0 31300 -379.52875 -379.52875 0.40548744 0.81697848 0.54670888 -0.14722502 -379.52875 0 31400 -379.52875 -379.52875 -0.013818558 0.068643436 0.0098645011 -0.11996361 -379.52875 0 31500 -379.52875 -379.52875 0.00032395456 0.002287226 -0.00019298002 -0.0011223823 -379.52875 0 31600 -379.52875 -379.52875 7.9064857e-07 8.1250624e-06 -1.0537844e-05 4.7847272e-06 -379.52875 0 31629 -379.52875 -379.52875 -2.3577164e-06 1.1633298e-05 -1.8901104e-05 1.9465677e-07 -379.52875 0 Loop time of 4.06263 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.528750753 -379.528752723 -379.528752723 Force two-norm initial, final = 0.0337322 1.96957e-08 Force max component initial, final = 0.0215456 1.66719e-08 Final line search alpha, max atom move = 1 1.66719e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.537 | 3.537 | 3.537 | 0.0 | 87.06 Neigh | 0.017998 | 0.017998 | 0.017998 | 0.0 | 0.44 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 3.84 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.03 Other | | 0.3504 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31629 -379.53179 -379.53179 -5.7870811 28.690967 -19.190063 -26.862147 -379.53179 0 31700 -379.53179 -379.53179 -0.218368 -0.53389662 0.88662948 -1.0078369 -379.53179 0 31800 -379.53179 -379.53179 -0.010171107 -0.019756932 0.02171178 -0.032468168 -379.53179 0 31900 -379.53179 -379.53179 -0.0051266585 -0.0034869707 -0.0065908826 -0.0053021222 -379.53179 0 32000 -379.53179 -379.53179 -0.0016038679 -0.0017392005 -0.0017465876 -0.0013258154 -379.53179 0 32100 -379.53179 -379.53179 4.8645937e-07 5.6618348e-07 8.2310323e-07 7.0091396e-08 -379.53179 0 32120 -379.53179 -379.53179 -1.382772e-08 1.5522332e-08 -2.4801482e-08 -3.220401e-08 -379.53179 0 Loop time of 4.07798 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.531787919 -379.531790545 -379.531790545 Force two-norm initial, final = 0.0393127 4.95683e-11 Force max component initial, final = 0.025307 2.84058e-11 Final line search alpha, max atom move = 1 2.84058e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4655 | 3.4655 | 3.4655 | 0.0 | 84.98 Neigh | 0.035946 | 0.035946 | 0.035946 | 0.0 | 0.88 Comm | 0.20876 | 0.20876 | 0.20876 | 0.0 | 5.12 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Other | | 0.3665 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32120 -379.53522 -379.53522 -6.4784012 32.924663 -22.002574 -30.357293 -379.53522 0 32200 -379.53522 -379.53522 1.5640586 1.2548499 2.0212448 1.4160811 -379.53522 0 32300 -379.53522 -379.53522 -0.045974253 -0.034476815 -0.052049263 -0.051396682 -379.53522 0 32400 -379.53522 -379.53522 0.00093340391 0.00061352912 0.0002167431 0.0019699395 -379.53522 0 32500 -379.53522 -379.53522 -0.00013208272 -0.00013102066 -0.00013290189 -0.00013232561 -379.53522 0 32600 -379.53522 -379.53522 2.4595738e-08 2.3105125e-08 4.8937871e-08 1.7442184e-09 -379.53522 0 32700 -379.53522 -379.53522 -1.1139339e-08 -2.9084068e-08 1.9102216e-08 -2.3436165e-08 -379.53522 0 32765 -379.53522 -379.53522 -2.2918954e-08 -1.1452061e-08 -2.7509163e-08 -2.9795639e-08 -379.53522 0 Loop time of 5.3496 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535216615 -379.535219986 -379.535219986 Force two-norm initial, final = 0.0448394 3.8694e-11 Force max component initial, final = 0.0290412 2.62814e-11 Final line search alpha, max atom move = 1 2.62814e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5997 | 4.5997 | 4.5997 | 0.0 | 85.98 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.37 Comm | 0.16399 | 0.16399 | 0.16399 | 0.0 | 3.07 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.03 Other | | 0.5646 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25213 ave 25213 max 25213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25213 Ave neighs/atom = 217.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32765 -379.53903 -379.53903 -7.1533918 37.122975 -24.803755 -33.779395 -379.53903 0 32800 -379.53903 -379.53903 -0.33405311 4.2479421 -4.3489949 -0.90110648 -379.53903 0 32900 -379.53903 -379.53903 -0.10765295 -0.11625854 -0.11041551 -0.096284794 -379.53903 0 33000 -379.53903 -379.53903 -0.0018249141 -0.0010516814 -0.0040873834 -0.00033567735 -379.53903 0 33100 -379.53903 -379.53903 1.1207741e-06 -7.518759e-06 5.7777618e-06 5.1033195e-06 -379.53903 0 33151 -379.53903 -379.53903 -1.2399927e-06 -3.6224382e-06 1.2415584e-06 -1.3390984e-06 -379.53903 0 Loop time of 3.20211 on 1 procs for 386 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.539028595 -379.539032792 -379.539032792 Force two-norm initial, final = 0.0503024 5.07002e-09 Force max component initial, final = 0.0327442 3.19508e-09 Final line search alpha, max atom move = 1 3.19508e-09 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8222 | 2.8222 | 2.8222 | 0.0 | 88.14 Neigh | 0.019722 | 0.019722 | 0.019722 | 0.0 | 0.62 Comm | 0.073283 | 0.073283 | 0.073283 | 0.0 | 2.29 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2859 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33151 -379.54321 -379.54321 -7.8098689 41.281138 -27.591998 -37.118747 -379.54321 0 33200 -379.54322 -379.54322 -4.7244065 -7.5852102 -3.3175529 -3.2704562 -379.54322 0 33300 -379.54322 -379.54322 -0.095914247 -0.085007269 -0.047011428 -0.15572404 -379.54322 0 33399 -379.54322 -379.54322 0.00094267917 -0.0010391119 -0.00026598553 0.0041331349 -379.54322 0 Loop time of 2.07325 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.543214484 -379.543219582 -379.543219582 Force two-norm initial, final = 0.0556924 3.79012e-06 Force max component initial, final = 0.0364117 3.64562e-06 Final line search alpha, max atom move = 1 3.64562e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 73.35 Neigh | 0.021377 | 0.021377 | 0.021377 | 0.0 | 1.03 Comm | 0.029583 | 0.029583 | 0.029583 | 0.0 | 1.43 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Other | | 0.5009 | | | 24.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25237 ave 25237 max 25237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25237 Ave neighs/atom = 217.56 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 : 33399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33399 -379.54776 -379.54776 -8.4446946 45.393314 -30.365936 -40.361462 -379.54776 0 33400 -379.54776 -379.54776 9.4907286 8.3956407 2.4898244 17.586721 -379.54776 0 33500 -379.54777 -379.54777 -0.3537 -0.54442295 -1.2612441 0.74456708 -379.54777 0 33600 -379.54777 -379.54777 -0.105252 0.12662272 0.2960858 -0.73846453 -379.54777 0 33700 -379.54777 -379.54777 0.10124351 -0.058011501 0.14208646 0.21965556 -379.54777 0 33800 -379.54777 -379.54777 0.00639263 -0.0094682179 0.0060991712 0.022546937 -379.54777 0 33819 -379.54777 -379.54777 0.0029317289 0.0054991818 0.013939917 -0.010643912 -379.54777 0 Loop time of 3.4903 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547763775 -379.547769841 -379.547769841 Force two-norm initial, final = 0.0609975 1.72725e-05 Force max component initial, final = 0.0400385 1.22956e-05 Final line search alpha, max atom move = 1 1.22956e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8984 | 2.8984 | 2.8984 | 0.0 | 83.04 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.61 Comm | 0.091343 | 0.091343 | 0.091343 | 0.0 | 2.62 Output | 0.016462 | 0.016462 | 0.016462 | 0.0 | 0.47 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.03 Other | | 0.4618 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 33819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33819 -379.55266 -379.55266 -9.0555654 49.463212 -33.10912 -43.520788 -379.55266 0 33900 -379.55267 -379.55267 0.24849073 -1.3431995 0.755674 1.3329977 -379.55267 0 34000 -379.55267 -379.55267 0.052773086 0.052896013 0.017190183 0.088233063 -379.55267 0 34100 -379.55267 -379.55267 -0.049411099 0.016404894 -0.074318081 -0.090320108 -379.55267 0 34200 -379.55267 -379.55267 1.7967765e-06 6.3235672e-05 -6.9417632e-05 1.157229e-05 -379.55267 0 34209 -379.55267 -379.55267 -6.3224321e-06 0.00058081671 0.00045463123 -0.0010544152 -379.55267 0 Loop time of 3.24718 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.552664811 -379.552671902 -379.552671902 Force two-norm initial, final = 0.0662199 1.18259e-06 Force max component initial, final = 0.043628 9.30034e-07 Final line search alpha, max atom move = 1 9.30034e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8125 | 2.8125 | 2.8125 | 0.0 | 86.61 Neigh | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.66 Comm | 0.19138 | 0.19138 | 0.19138 | 0.0 | 5.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.03 Other | | 0.2209 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 34209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34209 -379.5579 -379.5579 -9.6462442 53.466853 -35.861966 -46.54362 -379.5579 0 34300 -379.55791 -379.55791 -0.083410428 -0.071545565 -0.12097867 -0.057707053 -379.55791 0 34389 -379.55791 -379.55791 0.019042761 0.016604657 0.025963166 0.014560461 -379.55791 0 Loop time of 1.51769 on 1 procs for 180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.55790478 -379.557912943 -379.557912943 Force two-norm initial, final = 0.0713341 3.57803e-05 Force max component initial, final = 0.047159 2.29003e-05 Final line search alpha, max atom move = 1 2.29003e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 81.66 Neigh | 0.0051091 | 0.0051091 | 0.0051091 | 0.0 | 0.34 Comm | 0.074887 | 0.074887 | 0.074887 | 0.0 | 4.93 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.03 Other | | 0.198 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 34389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34389 -379.56347 -379.56347 -10.187605 57.431631 -38.555987 -49.438459 -379.56347 0 34400 -379.56348 -379.56348 12.262869 11.075443 15.938932 9.7742337 -379.56348 0 34500 -379.56348 -379.56348 -0.38553385 -0.2121126 -1.1710542 0.22656525 -379.56348 0 34600 -379.56348 -379.56348 -0.20206834 -0.068829129 -0.23322123 -0.30415465 -379.56348 0 34700 -379.56348 -379.56348 -0.077334287 -0.17037885 -0.013038717 -0.048585289 -379.56348 0 34800 -379.56348 -379.56348 -0.0016117823 -0.005158819 -0.0029637658 0.0032872378 -379.56348 0 34821 -379.56348 -379.56348 0.0083830089 0.0089952168 0.0049616457 0.011192164 -379.56348 0 Loop time of 3.60586 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563469703 -379.563478971 -379.563478971 Force two-norm initial, final = 0.0763327 1.43337e-05 Force max component initial, final = 0.0506557 9.87177e-06 Final line search alpha, max atom move = 1 9.87177e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2478 | 3.2478 | 3.2478 | 0.0 | 90.07 Neigh | 0.041072 | 0.041072 | 0.041072 | 0.0 | 1.14 Comm | 0.08834 | 0.08834 | 0.08834 | 0.0 | 2.45 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.03 Other | | 0.2275 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 34821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34821 -379.56934 -379.56934 -10.729086 61.307682 -41.274671 -52.220268 -379.56934 0 34900 -379.56935 -379.56935 -0.78710016 -0.47943458 -0.92431551 -0.95755038 -379.56935 0 35000 -379.56935 -379.56935 0.062552161 0.30340318 0.057679686 -0.17342639 -379.56935 0 35100 -379.56935 -379.56935 0.023722161 -0.017166204 -0.0010594478 0.089392135 -379.56935 0 35200 -379.56935 -379.56935 -0.0033168145 0.0090371027 -0.010759486 -0.0082280607 -379.56935 0 35300 -379.56935 -379.56935 -1.0848603e-05 -5.8739826e-05 3.1733789e-05 -5.5397702e-06 -379.56935 0 35400 -379.56935 -379.56935 -8.6943857e-09 -1.1756758e-09 -1.3822089e-08 -1.1085392e-08 -379.56935 0 35444 -379.56935 -379.56935 -7.7045796e-09 -2.4429987e-09 4.2855798e-09 -2.495632e-08 -379.56935 0 Loop time of 5.20775 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.569344399 -379.56935481 -379.56935481 Force two-norm initial, final = 0.0812286 2.32789e-11 Force max component initial, final = 0.054074 2.20119e-11 Final line search alpha, max atom move = 1 2.20119e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4653 | 4.4653 | 4.4653 | 0.0 | 85.74 Neigh | 0.060635 | 0.060635 | 0.060635 | 0.0 | 1.16 Comm | 0.16356 | 0.16356 | 0.16356 | 0.0 | 3.14 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.03 Other | | 0.5167 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 35444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35444 -379.57551 -379.57551 -11.236494 65.112187 -43.9536 -54.868069 -379.57551 0 35500 -379.57552 -379.57552 -1.5347867 -0.88648029 -1.7624986 -1.9553814 -379.57552 0 35600 -379.57552 -379.57552 -0.63016144 -0.86066537 -0.4304469 -0.59937205 -379.57552 0 35700 -379.57552 -379.57552 -0.34824715 -0.29824035 -0.53793162 -0.20856949 -379.57552 0 35800 -379.57552 -379.57552 0.22684996 -0.080133712 -0.21699163 0.97767523 -379.57552 0 35900 -379.57552 -379.57552 -0.023247253 0.016487839 -0.039146125 -0.047083471 -379.57552 0 35931 -379.57552 -379.57552 -0.001344598 0.0010733044 -0.0030302437 -0.0020768547 -379.57552 0 Loop time of 4.08633 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.575512529 -379.57552409 -379.57552409 Force two-norm initial, final = 0.0859944 6.34621e-06 Force max component initial, final = 0.0574291 2.67271e-06 Final line search alpha, max atom move = 1 2.67271e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7094 | 3.7094 | 3.7094 | 0.0 | 90.77 Neigh | 0.060667 | 0.060667 | 0.060667 | 0.0 | 1.48 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 3.44 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.03 Other | | 0.1746 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 35931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35931 -379.58197 -379.58197 -35.488897 4.5623712 -46.604753 -64.42431 -379.58197 0 36000 -379.58198 -379.58198 0.14769565 0.36107088 0.077473844 0.0045422317 -379.58198 0 36100 -379.58198 -379.58198 0.035423458 0.13755991 0.012209117 -0.043498653 -379.58198 0 36200 -379.58198 -379.58198 0.0020781602 0.0024814544 0.003450171 0.00030285511 -379.58198 0 36300 -379.58198 -379.58198 0.00015084029 0.00079618506 3.3131026e-05 -0.00037679523 -379.58198 0 36326 -379.58198 -379.58198 3.0044058e-05 4.1591735e-05 4.1807122e-05 6.7333173e-06 -379.58198 0 Loop time of 3.39198 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.581965163 -379.581980114 -379.581980114 Force two-norm initial, final = 0.0727582 5.63116e-08 Force max component initial, final = 0.0568219 3.68731e-08 Final line search alpha, max atom move = 1 3.68731e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9198 | 2.9198 | 2.9198 | 0.0 | 86.08 Neigh | 0.08371 | 0.08371 | 0.08371 | 0.0 | 2.47 Comm | 0.15276 | 0.15276 | 0.15276 | 0.0 | 4.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.03 Other | | 0.2347 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 36326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36326 -379.5888 -379.5888 -12.539834 71.460718 -49.244183 -59.836037 -379.5888 0 36400 -379.58882 -379.58882 -0.22785242 0.020962593 -0.058512762 -0.64600709 -379.58882 0 36500 -379.58882 -379.58882 -0.07538831 -0.030916032 0.13714807 -0.33239697 -379.58882 0 36600 -379.58882 -379.58882 -0.089194897 -0.11059815 -0.078794298 -0.078192242 -379.58882 0 36700 -379.58882 -379.58882 -0.0016121584 -0.0059805037 -0.0069785089 0.0081225373 -379.58882 0 36800 -379.58882 -379.58882 -4.1564067e-06 -5.5019569e-06 -7.349868e-06 3.8260465e-07 -379.58882 0 36900 -379.58882 -379.58882 5.7638776e-09 -1.2925068e-08 2.5708296e-08 4.5084051e-09 -379.58882 0 36948 -379.58882 -379.58882 6.5903965e-09 -2.827443e-09 1.251528e-08 1.0083353e-08 -379.58882 0 Loop time of 5.29324 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 = -379.588802817 -379.588816711 -379.588816711 Force two-norm initial, final = 0.0945846 1.94252e-11 Force max component initial, final = 0.0630262 1.10383e-11 Final line search alpha, max atom move = 1 1.10383e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5652 | 4.5652 | 4.5652 | 0.0 | 86.25 Neigh | 0.080676 | 0.080676 | 0.080676 | 0.0 | 1.52 Comm | 0.22543 | 0.22543 | 0.22543 | 0.0 | 4.26 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.01769 | 0.01769 | 0.01769 | 0.0 | 0.33 Other | | 0.404 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 36948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36948 -379.59588 -379.59588 -12.936825 75.015669 -51.835743 -61.9904 -379.59588 0 37000 -379.59589 -379.59589 0.22284504 1.5837771 -0.11056255 -0.80467946 -379.59589 0 37100 -379.59589 -379.59589 0.1039972 0.014603777 0.15401947 0.14336835 -379.59589 0 37156 -379.59589 -379.59589 -0.02587566 0.013279263 -0.053038374 -0.03786787 -379.59589 0 Loop time of 1.79869 on 1 procs for 208 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 = -379.595877964 -379.59589298 -379.59589298 Force two-norm initial, final = 0.0989066 6.19457e-05 Force max component initial, final = 0.0661609 4.67785e-05 Final line search alpha, max atom move = 1 4.67785e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 85.14 Neigh | 0.076953 | 0.076953 | 0.076953 | 0.0 | 4.28 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 0.66 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.03 Other | | 0.1779 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 37156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37156 -379.60317 -379.60317 -13.318966 78.491614 -54.447779 -64.000734 -379.60317 0 37200 -379.60319 -379.60319 -1.1003188 -1.0989449 -1.7047512 -0.49726018 -379.60319 0 37300 -379.60319 -379.60319 -0.022274817 0.080037243 0.038596465 -0.18545816 -379.60319 0 37400 -379.60319 -379.60319 -0.013370462 0.01620573 -0.065063668 0.0087465521 -379.60319 0 37500 -379.60319 -379.60319 -0.0062595144 -0.010940722 -0.0099961078 0.0021582862 -379.60319 0 37600 -379.60319 -379.60319 -7.0796714e-08 -1.4534171e-06 -8.9220821e-07 2.1332352e-06 -379.60319 0 37646 -379.60319 -379.60319 -8.8581739e-08 -8.6925613e-08 -7.8661706e-08 -1.001579e-07 -379.60319 0 Loop time of 4.12424 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.603171618 -379.603187721 -379.603187721 Force two-norm initial, final = 0.103115 1.70749e-10 Force max component initial, final = 0.0692259 8.83357e-11 Final line search alpha, max atom move = 1 8.83357e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6626 | 3.6626 | 3.6626 | 0.0 | 88.81 Neigh | 0.026423 | 0.026423 | 0.026423 | 0.0 | 0.64 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 3.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.03 Other | | 0.2732 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 37646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37646 -379.61074 -379.61074 -37.600786 17.003256 -56.918692 -72.886922 -379.61074 0 37700 -379.61076 -379.61076 0.8280241 0.95633345 0.78697015 0.74076868 -379.61076 0 37800 -379.61076 -379.61076 -0.0062685957 -0.020661128 -0.019548567 0.021403907 -379.61076 0 37900 -379.61076 -379.61076 -0.0029954501 0.015130133 -0.01002667 -0.014089813 -379.61076 0 37947 -379.61076 -379.61076 0.0038548776 -0.030205695 0.019101363 0.022668965 -379.61076 0 Loop time of 2.5955 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.610737269 -379.61075634 -379.61075634 Force two-norm initial, final = 0.0856253 4.12082e-05 Force max component initial, final = 0.0642821 2.66386e-05 Final line search alpha, max atom move = 1 2.66386e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2155 | 2.2155 | 2.2155 | 0.0 | 85.36 Neigh | 0.063996 | 0.063996 | 0.063996 | 0.0 | 2.47 Comm | 0.098672 | 0.098672 | 0.098672 | 0.0 | 3.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.03 Other | | 0.2165 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 37947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37947 -379.61854 -379.61854 -14.283222 84.018565 -59.409162 -67.459068 -379.61854 0 38000 -379.61855 -379.61855 -2.8946016 -6.0864174 -1.9794329 -0.6179546 -379.61855 0 38100 -379.61855 -379.61855 -0.016919566 -0.042544006 0.086614645 -0.094829336 -379.61855 0 38200 -379.61855 -379.61855 -0.0026029854 -0.0084334505 0.0043205822 -0.0036960877 -379.61855 0 38300 -379.61855 -379.61855 -5.6132473e-05 -5.1802313e-05 -0.00036405617 0.00024746107 -379.61855 0 38400 -379.61855 -379.61855 -2.9248695e-08 7.8971034e-09 1.4940418e-08 -1.1058361e-07 -379.61855 0 38432 -379.61855 -379.61855 -2.3400405e-08 -2.3773419e-08 -3.6261811e-08 -1.0165986e-08 -379.61855 0 Loop time of 4.09769 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.618536673 -379.618554811 -379.618554811 Force two-norm initial, final = 0.110298 3.94064e-11 Force max component initial, final = 0.0740975 3.19805e-11 Final line search alpha, max atom move = 1 3.19805e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.436 | 3.436 | 3.436 | 0.0 | 83.85 Neigh | 0.097313 | 0.097313 | 0.097313 | 0.0 | 2.37 Comm | 0.17682 | 0.17682 | 0.17682 | 0.0 | 4.32 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.03 Other | | 0.3863 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 38432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38432 -379.62648 -379.62648 -14.514682 87.183853 -61.876033 -68.851867 -379.62648 0 38500 -379.6265 -379.6265 0.59654202 -0.048896301 0.85992931 0.97859306 -379.6265 0 38600 -379.6265 -379.6265 0.015876792 -0.24217574 -0.030129848 0.31993596 -379.6265 0 38700 -379.6265 -379.6265 0.012177379 0.044425984 -0.073578167 0.065684321 -379.6265 0 38719 -379.6265 -379.6265 0.0090873895 0.007068735 0.018205542 0.0019878915 -379.6265 0 Loop time of 2.43914 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.626484277 -379.626503332 -379.626503332 Force two-norm initial, final = 0.113951 2.89053e-05 Force max component initial, final = 0.0768882 1.60559e-05 Final line search alpha, max atom move = 1 1.60559e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0825 | 2.0825 | 2.0825 | 0.0 | 85.38 Neigh | 0.081073 | 0.081073 | 0.081073 | 0.0 | 3.32 Comm | 0.048698 | 0.048698 | 0.048698 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.03 Other | | 0.2262 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 38719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38719 -379.63456 -379.63456 -14.683735 90.21005 -64.262776 -69.998479 -379.63456 0 38800 -379.63458 -379.63458 -3.0094873 -2.6916239 -3.0421209 -3.2947172 -379.63458 0 38900 -379.63458 -379.63458 -0.0018627301 -0.0099580812 0.010082623 -0.005712732 -379.63458 0 38928 -379.63458 -379.63458 -0.002091293 -0.0014904167 -0.0013940514 -0.0033894108 -379.63458 0 Loop time of 1.80522 on 1 procs for 209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.634555913 -379.634575787 -379.634575787 Force two-norm initial, final = 0.117369 6.36162e-06 Force max component initial, final = 0.0795561 2.98916e-06 Final line search alpha, max atom move = 1 2.98916e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 84.47 Neigh | 0.040393 | 0.040393 | 0.040393 | 0.0 | 2.24 Comm | 0.09352 | 0.09352 | 0.09352 | 0.0 | 5.18 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.03 Other | | 0.1458 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 38928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38928 -379.64272 -379.64272 -14.821404 93.098516 -66.641598 -70.921129 -379.64272 0 39000 -379.64274 -379.64274 -0.11591642 0.76365587 -0.3230479 -0.78835722 -379.64274 0 39100 -379.64274 -379.64274 -0.057546963 -0.25156779 0.13928935 -0.060362446 -379.64274 0 39200 -379.64274 -379.64274 -0.0051145427 -0.010462756 -0.0081228772 0.003242005 -379.64274 0 39300 -379.64274 -379.64274 -0.0093498236 -0.0091958775 -0.009551659 -0.0093019343 -379.64274 0 39400 -379.64274 -379.64274 -2.4113223e-05 -2.9859949e-05 -1.832932e-05 -2.41504e-05 -379.64274 0 39500 -379.64274 -379.64274 -1.1831574e-08 -2.3162518e-08 1.5415228e-08 -2.7747433e-08 -379.64274 0 39585 -379.64274 -379.64274 2.9631908e-09 1.0365628e-08 1.0982091e-08 -1.2458147e-08 -379.64274 0 Loop time of 5.49046 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.642724239 -379.642744829 -379.642744829 Force two-norm initial, final = 0.120594 2.03066e-11 Force max component initial, final = 0.0821025 1.09869e-11 Final line search alpha, max atom move = 1 1.09869e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8171 | 4.8171 | 4.8171 | 0.0 | 87.74 Neigh | 0.073582 | 0.073582 | 0.073582 | 0.0 | 1.34 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 2.12 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.03 Other | | 0.4814 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 39585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39585 -379.65096 -379.65096 -14.892 95.868648 -68.950637 -71.59401 -379.65096 0 39600 -379.65098 -379.65098 -2.4665111 -2.173927 0.77399607 -5.9996024 -379.65098 0 39700 -379.65098 -379.65098 0.30597671 0.49864754 -0.048257181 0.46753978 -379.65098 0 39800 -379.65098 -379.65098 0.078924431 0.097410275 0.09118262 0.048180398 -379.65098 0 39850 -379.65098 -379.65098 0.0052269821 0.0046908453 0.0059787284 0.0050113727 -379.65098 0 Loop time of 2.2709 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.650960686 -379.650981894 -379.650981894 Force two-norm initial, final = 0.123604 1.04365e-05 Force max component initial, final = 0.0845445 5.27263e-06 Final line search alpha, max atom move = 1 5.27263e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.961 | 1.961 | 1.961 | 0.0 | 86.35 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 0.45 Comm | 0.063697 | 0.063697 | 0.063697 | 0.0 | 2.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.03 Other | | 0.2353 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 39850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39850 -379.65924 -379.65924 -14.903603 98.507636 -71.203434 -72.01501 -379.65924 0 39900 -379.65926 -379.65926 -0.84348882 -0.41309483 -1.5287978 -0.58857383 -379.65926 0 40000 -379.65926 -379.65926 0.0091095147 0.049670587 -0.033550693 0.011208651 -379.65926 0 40100 -379.65926 -379.65926 -0.0036609032 -0.020885283 0.0007676782 0.0091348957 -379.65926 0 40200 -379.65926 -379.65926 -0.0013031222 -0.0012759661 -0.00064635991 -0.0019870405 -379.65926 0 40300 -379.65926 -379.65926 -2.2665088e-08 1.7303596e-08 5.0263213e-08 -1.3556207e-07 -379.65926 0 40397 -379.65926 -379.65926 3.0728823e-08 4.3224739e-08 6.6638002e-09 4.2297929e-08 -379.65926 0 Loop time of 4.58812 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 = -379.659235519 -379.659257214 -379.659257214 Force two-norm initial, final = 0.126397 5.39271e-11 Force max component initial, final = 0.0868707 3.81161e-11 Final line search alpha, max atom move = 1 3.81161e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1099 | 4.1099 | 4.1099 | 0.0 | 89.58 Neigh | 0.057294 | 0.057294 | 0.057294 | 0.0 | 1.25 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 2.40 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.017394 | 0.017394 | 0.017394 | 0.0 | 0.38 Other | | 0.2931 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 40397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40397 -379.66752 -379.66752 -14.867727 100.9964 -73.413181 -72.186396 -379.66752 0 40400 -379.66752 -379.66752 6.6906843 -0.9225557 46.949738 -25.955129 -379.66752 0 40500 -379.66754 -379.66754 -0.38411013 -0.54605528 0.52634084 -1.1326159 -379.66754 0 40600 -379.66754 -379.66754 -0.26564364 -0.52145549 -0.15926011 -0.11621533 -379.66754 0 40700 -379.66754 -379.66754 0.057835958 0.010684691 0.075952685 0.086870499 -379.66754 0 40800 -379.66754 -379.66754 -0.00063151963 -0.00050818261 -0.00050290355 -0.00088347273 -379.66754 0 40900 -379.66754 -379.66754 -1.858916e-06 -0.00011979338 9.014014e-05 2.4076496e-05 -379.66754 0 40991 -379.66754 -379.66754 -2.5466235e-08 -2.796332e-08 -3.3823811e-08 -1.4611574e-08 -379.66754 0 Loop time of 4.98334 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.667517772 -379.667539839 -379.667539839 Force two-norm initial, final = 0.128971 5.85385e-11 Force max component initial, final = 0.0890645 2.98286e-11 Final line search alpha, max atom move = 1 2.98286e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.341 | 4.341 | 4.341 | 0.0 | 87.11 Neigh | 0.024686 | 0.024686 | 0.024686 | 0.0 | 0.50 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 2.59 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.03 Other | | 0.487 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 40991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40991 -379.67578 -379.67578 -14.766749 103.34296 -75.558874 -72.084329 -379.67578 0 41000 -379.67579 -379.67579 -16.457313 -13.612827 -8.3883273 -27.370785 -379.67579 0 41100 -379.6758 -379.6758 -2.2064448 -2.0772951 -3.288277 -1.2537624 -379.6758 0 41200 -379.6758 -379.6758 -0.56526646 -1.4056616 -0.57536608 0.28522835 -379.6758 0 41300 -379.6758 -379.6758 0.35844786 0.46359758 -0.067080574 0.67882657 -379.6758 0 41400 -379.6758 -379.6758 -0.0086140409 0.0024360097 -0.018318776 -0.0099593566 -379.6758 0 41500 -379.6758 -379.6758 -0.0016574277 -0.0026810691 -0.00177726 -0.00051395388 -379.6758 0 41569 -379.6758 -379.6758 3.7847483e-05 -1.1389797e-05 7.83273e-05 4.6604946e-05 -379.6758 0 Loop time of 4.85595 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.67577537 -379.675797666 -379.675797666 Force two-norm initial, final = 0.131315 2.9808e-07 Force max component initial, final = 0.0911328 6.90747e-08 Final line search alpha, max atom move = 1 6.90747e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2216 | 4.2216 | 4.2216 | 0.0 | 86.94 Neigh | 0.05904 | 0.05904 | 0.05904 | 0.0 | 1.22 Comm | 0.14505 | 0.14505 | 0.14505 | 0.0 | 2.99 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.03 Other | | 0.4287 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 41569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41569 -379.68398 -379.68398 -14.603947 105.53628 -77.643042 -71.705082 -379.68398 0 41600 -379.684 -379.684 -1.4380637 -0.84717167 -0.94135416 -2.5256652 -379.684 0 41700 -379.684 -379.684 -0.5642409 -0.42759925 -0.59655435 -0.6685691 -379.684 0 41800 -379.684 -379.684 0.29997322 0.47280282 0.58889519 -0.16177835 -379.684 0 41900 -379.684 -379.684 0.011520744 0.026634617 -0.057731137 0.065658752 -379.684 0 42000 -379.684 -379.684 -3.8238992e-05 -0.00017371929 0.00024899077 -0.00018998846 -379.684 0 42032 -379.684 -379.684 -1.1715973e-06 -1.1566971e-06 -9.8439976e-07 -1.3736951e-06 -379.684 0 Loop time of 3.89142 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.683975092 -379.683997474 -379.683997474 Force two-norm initial, final = 0.133426 4.45128e-08 Force max component initial, final = 0.0930659 8.19426e-09 Final line search alpha, max atom move = 1 8.19426e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4763 | 3.4763 | 3.4763 | 0.0 | 89.33 Neigh | 0.042654 | 0.042654 | 0.042654 | 0.0 | 1.10 Comm | 0.12254 | 0.12254 | 0.12254 | 0.0 | 3.15 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.03 Other | | 0.2487 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 42032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42032 -379.69208 -379.69208 -14.377628 107.57019 -79.662555 -71.040523 -379.69208 0 42100 -379.6921 -379.6921 0.31458785 1.7922216 -1.9274192 1.0789611 -379.6921 0 42200 -379.6921 -379.6921 0.1209536 0.38519984 -0.043678438 0.021339398 -379.6921 0 42300 -379.6921 -379.6921 0.011388939 0.069638576 0.050272514 -0.085744272 -379.6921 0 42400 -379.6921 -379.6921 0.00076832076 0.010862101 -0.010226253 0.0016691138 -379.6921 0 42500 -379.6921 -379.6921 -6.5680915e-07 -2.8763555e-06 6.1876984e-07 2.871582e-07 -379.6921 0 42596 -379.6921 -379.6921 2.3212049e-09 6.1108557e-09 4.9120306e-09 -4.0592717e-09 -379.6921 0 Loop time of 4.69199 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 = -379.692082644 -379.692104965 -379.692104965 Force two-norm initial, final = 0.1353 1.08103e-11 Force max component initial, final = 0.0948584 5.38835e-12 Final line search alpha, max atom move = 1 5.38835e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1591 | 4.1591 | 4.1591 | 0.0 | 88.64 Neigh | 0.039366 | 0.039366 | 0.039366 | 0.0 | 0.84 Comm | 0.14361 | 0.14361 | 0.14361 | 0.0 | 3.06 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.03 Other | | 0.3485 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 42596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42596 -379.70006 -379.70006 -14.085958 109.43844 -81.613708 -70.082611 -379.70006 0 42600 -379.70008 -379.70008 33.318141 8.4072742 5.3631003 86.184047 -379.70008 0 42700 -379.70008 -379.70008 0.10428002 0.16741839 -0.33673414 0.48215582 -379.70008 0 42800 -379.70008 -379.70008 0.36290389 0.60741637 0.19335374 0.28794156 -379.70008 0 42900 -379.70008 -379.70008 0.043399592 0.08954248 -0.06760985 0.10826614 -379.70008 0 43000 -379.70008 -379.70008 -0.037879019 -0.062021047 -0.040311662 -0.011304348 -379.70008 0 43009 -379.70008 -379.70008 0.0019667266 0.0015330368 0.0046651108 -0.0002979678 -379.70008 0 Loop time of 3.46227 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.700062704 -379.700084816 -379.700084816 Force two-norm initial, final = 0.136933 8.55533e-06 Force max component initial, final = 0.0965048 4.11391e-06 Final line search alpha, max atom move = 1 4.11391e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7594 | 2.7594 | 2.7594 | 0.0 | 79.70 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 0.72 Comm | 0.19277 | 0.19277 | 0.19277 | 0.0 | 5.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.4843 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 43009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43009 -379.70788 -379.70788 -13.725423 111.13654 -83.488483 -68.824326 -379.70788 0 43100 -379.7079 -379.7079 -2.594997 0.14172241 -4.7098388 -3.2168747 -379.7079 0 43200 -379.7079 -379.7079 -0.037895891 0.072683817 -0.38979746 0.20342597 -379.7079 0 43300 -379.7079 -379.7079 -0.022178381 -0.030854833 0.13916076 -0.17484107 -379.7079 0 43400 -379.7079 -379.7079 -0.0031379387 0.03450371 -0.044127364 0.00020983822 -379.7079 0 43500 -379.7079 -379.7079 -7.0514076e-06 -9.490926e-06 -8.6327698e-06 -3.0305269e-06 -379.7079 0 43503 -379.7079 -379.7079 2.0532535e-06 7.9078957e-06 -4.3359977e-06 2.5878625e-06 -379.7079 0 Loop time of 4.21225 on 1 procs for 494 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.707878986 -379.707900732 -379.707900732 Force two-norm initial, final = 0.138322 1.2013e-08 Force max component initial, final = 0.0980012 6.97276e-09 Final line search alpha, max atom move = 1 6.97276e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5412 | 3.5412 | 3.5412 | 0.0 | 84.07 Neigh | 0.064129 | 0.064129 | 0.064129 | 0.0 | 1.52 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 3.41 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.03 Other | | 0.462 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 43503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43503 -379.71549 -379.71549 -13.300416 112.65366 -85.297165 -67.257748 -379.71549 0 43600 -379.71552 -379.71552 -0.7390135 -0.64409307 -1.234929 -0.33801843 -379.71552 0 43700 -379.71552 -379.71552 -0.027117098 -0.045494743 -0.054199153 0.018342602 -379.71552 0 43800 -379.71552 -379.71552 -0.043717959 -0.10076171 -0.07528259 0.044890428 -379.71552 0 43900 -379.71552 -379.71552 -0.0021462432 0.0028151571 0.00060425148 -0.0098581383 -379.71552 0 44000 -379.71552 -379.71552 7.1641822e-08 -6.1734115e-07 -4.6217149e-07 1.2944381e-06 -379.71552 0 44100 -379.71552 -379.71552 -2.6265392e-08 -3.1034142e-08 3.0242623e-08 -7.8004657e-08 -379.71552 0 44200 -379.71552 -379.71552 -5.2868199e-09 -1.4384918e-08 -5.4618804e-09 3.9863384e-09 -379.71552 0 44246 -379.71552 -379.71552 7.4546312e-09 3.2934527e-09 1.3805436e-08 5.2650055e-09 -379.71552 0 Loop time of 6.29119 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.715494278 -379.715515523 -379.715515523 Force two-norm initial, final = 0.139468 1.42433e-11 Force max component initial, final = 0.0993379 1.21741e-11 Final line search alpha, max atom move = 1 1.21741e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4827 | 5.4827 | 5.4827 | 0.0 | 87.15 Neigh | 0.095026 | 0.095026 | 0.095026 | 0.0 | 1.51 Comm | 0.20758 | 0.20758 | 0.20758 | 0.0 | 3.30 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.03 Other | | 0.5038 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44246 -379.72287 -379.72287 -12.803745 113.98873 -87.02236 -65.377608 -379.72287 0 44300 -379.72289 -379.72289 -1.6743709 -1.8215668 -1.2129222 -1.9886237 -379.72289 0 44400 -379.72289 -379.72289 -0.42340507 -0.14699072 0.83379132 -1.9570158 -379.72289 0 44500 -379.72289 -379.72289 0.19509456 1.0020777 0.28193038 -0.69872437 -379.72289 0 44600 -379.72289 -379.72289 -0.08916344 -0.090540047 -0.083912226 -0.093038046 -379.72289 0 44690 -379.72289 -379.72289 -0.0061672218 -0.0060455022 -0.0077649366 -0.0046912266 -379.72289 0 Loop time of 3.7928 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722870577 -379.722891173 -379.722891173 Force two-norm initial, final = 0.140368 1.08559e-05 Force max component initial, final = 0.100514 6.8473e-06 Final line search alpha, max atom move = 1 6.8473e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2081 | 3.2081 | 3.2081 | 0.0 | 84.58 Neigh | 0.11705 | 0.11705 | 0.11705 | 0.0 | 3.09 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 2.80 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.03 Other | | 0.3603 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 44690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44690 -379.72997 -379.72997 -12.24236 115.12847 -88.672928 -63.182625 -379.72997 0 44700 -379.72999 -379.72999 16.771155 33.508123 1.7852887 15.020055 -379.72999 0 44800 -379.72999 -379.72999 0.30062068 2.875299 1.9284295 -3.9018665 -379.72999 0 44900 -379.72999 -379.72999 -0.12826463 -0.4888993 -0.69248 0.79658542 -379.72999 0 45000 -379.72999 -379.72999 0.044086096 -0.11543686 0.11161239 0.13608275 -379.72999 0 45100 -379.72999 -379.72999 -0.0011653348 -0.0047266968 0.00066297341 0.00056771916 -379.72999 0 45200 -379.72999 -379.72999 8.2410976e-08 1.3985628e-07 4.78156e-08 5.9561045e-08 -379.72999 0 45300 -379.72999 -379.72999 1.0540795e-09 -4.909032e-11 -2.6420401e-09 5.8533689e-09 -379.72999 0 45400 -379.72999 -379.72999 9.9922923e-10 6.9489371e-10 1.8615644e-09 4.4122957e-10 -379.72999 0 45421 -379.72999 -379.72999 7.5356123e-10 9.3442763e-10 4.035349e-10 9.2272115e-10 -379.72999 0 Loop time of 6.07153 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.729969125 -379.729988932 -379.729988932 Force two-norm initial, final = 0.141027 2.11453e-12 Force max component initial, final = 0.101518 8.23902e-13 Final line search alpha, max atom move = 1 8.23902e-13 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4177 | 5.4177 | 5.4177 | 0.0 | 89.23 Neigh | 0.0033541 | 0.0033541 | 0.0033541 | 0.0 | 0.06 Comm | 0.13605 | 0.13605 | 0.13605 | 0.0 | 2.24 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.03 Other | | 0.5125 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 45421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45421 -379.73703 -379.73703 -107.52315 -17.914368 -132.33517 -172.31989 -379.73703 0 45500 -379.73711 -379.73711 2.3832369 -0.54373772 0.73072723 6.9627211 -379.73711 0 45600 -379.73711 -379.73711 -0.37160462 -0.49747687 -0.27168558 -0.34565139 -379.73711 0 45700 -379.73711 -379.73711 -0.10847387 -1.235813 0.21431067 0.69608068 -379.73711 0 45800 -379.73711 -379.73711 -0.31102647 -0.35184455 -0.29826934 -0.2829655 -379.73711 0 45900 -379.73711 -379.73711 -1.1108727e-05 1.7853793e-05 1.0688491e-05 -6.1868466e-05 -379.73711 0 45999 -379.73711 -379.73711 2.9747055e-07 3.4244392e-07 3.0375132e-07 2.4621642e-07 -379.73711 0 Loop time of 4.96415 on 1 procs for 578 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 = -379.737031566 -379.737110298 -379.737110298 Force two-norm initial, final = 0.194537 6.34541e-10 Force max component initial, final = 0.151947 3.0193e-10 Final line search alpha, max atom move = 1 3.0193e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1549 | 4.1549 | 4.1549 | 0.0 | 83.70 Neigh | 0.14756 | 0.14756 | 0.14756 | 0.0 | 2.97 Comm | 0.19554 | 0.19554 | 0.19554 | 0.0 | 3.94 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.017476 | 0.017476 | 0.017476 | 0.0 | 0.35 Other | | 0.4484 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 45999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45999 -379.74392 -379.74392 -12.093801 116.04411 -92.677147 -59.64837 -379.74392 0 46000 -379.74393 -379.74393 14.055161 15.227656 0.52092574 26.4169 -379.74393 0 46100 -379.74394 -379.74394 -1.7485543 -0.80580285 -3.8116744 -0.62818577 -379.74394 0 46200 -379.74394 -379.74394 -0.58224917 -0.65343981 -0.35609163 -0.73721606 -379.74394 0 46300 -379.74394 -379.74394 -0.082462976 -0.22434594 0.19324036 -0.21628335 -379.74394 0 46400 -379.74394 -379.74394 -0.14430253 -0.16749749 -0.089693048 -0.17571706 -379.74394 0 46500 -379.74394 -379.74394 -0.00070073963 -0.0010018565 -0.0013115026 0.00021114024 -379.74394 0 46600 -379.74394 -379.74394 -1.5020513e-06 -1.7311981e-06 -2.2397071e-06 -5.3524857e-07 -379.74394 0 46700 -379.74394 -379.74394 -9.998571e-09 1.2083345e-08 -1.4274969e-08 -2.7804089e-08 -379.74394 0 Loop time of 5.84493 on 1 procs for 701 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 = -379.743919571 -379.743937845 -379.743937845 Force two-norm initial, final = 0.142226 7.85861e-11 Force max component initial, final = 0.102317 2.45153e-11 Final line search alpha, max atom move = 1 2.45153e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1746 | 5.1746 | 5.1746 | 0.0 | 88.53 Neigh | 0.039285 | 0.039285 | 0.039285 | 0.0 | 0.67 Comm | 0.18327 | 0.18327 | 0.18327 | 0.0 | 3.14 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.03 Other | | 0.446 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 46700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46700 -379.75035 -379.75035 -11.319155 116.59162 -94.070481 -56.478604 -379.75035 0 46800 -379.75037 -379.75037 -0.23224916 -0.29540243 -0.094259073 -0.30708597 -379.75037 0 46900 -379.75037 -379.75037 -0.0060356897 -0.0087539972 -0.0082018636 -0.0011512082 -379.75037 0 46949 -379.75037 -379.75037 -0.0004039853 -0.0012585111 -0.0021538957 0.002200451 -379.75037 0 Loop time of 2.10886 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.75035432 -379.750371455 -379.750371455 Force two-norm initial, final = 0.14217 3.84973e-06 Force max component initial, final = 0.102798 1.94015e-06 Final line search alpha, max atom move = 1 1.94015e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 90.22 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 1.18 Comm | 0.029931 | 0.029931 | 0.029931 | 0.0 | 1.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.02 Other | | 0.1509 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 46949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46949 -379.75635 -379.75635 -10.470998 116.92785 -95.369469 -52.971377 -379.75635 0 47000 -379.75637 -379.75637 -2.2724272 -1.3215686 -2.5225046 -2.9732085 -379.75637 0 47100 -379.75637 -379.75637 -0.10041589 0.47284561 -0.035596687 -0.73849659 -379.75637 0 47165 -379.75637 -379.75637 0.011970567 0.097402618 -0.044684383 -0.016806534 -379.75637 0 Loop time of 1.82407 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.756354434 -379.75637035 -379.75637035 Force two-norm initial, final = 0.141893 9.74501e-05 Force max component initial, final = 0.103094 8.58724e-05 Final line search alpha, max atom move = 1 8.58724e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.612 | 1.612 | 1.612 | 0.0 | 88.37 Neigh | 0.037576 | 0.037576 | 0.037576 | 0.0 | 2.06 Comm | 0.044076 | 0.044076 | 0.044076 | 0.0 | 2.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.02 Other | | 0.1299 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 47165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47165 -379.76188 -379.76188 -9.5360123 117.15008 -96.609287 -49.148831 -379.76188 0 47200 -379.76189 -379.76189 2.3854976 6.3063554 6.9507683 -6.1006308 -379.76189 0 47300 -379.76189 -379.76189 -1.0954162 -1.1633294 -0.74176982 -1.3811494 -379.76189 0 47400 -379.76189 -379.76189 0.001770125 0.034737961 -0.01708229 -0.012345297 -379.76189 0 47500 -379.76189 -379.76189 -0.014532298 -7.0549527e-05 -0.023182292 -0.020344051 -379.76189 0 47517 -379.76189 -379.76189 0.01502101 0.0082972954 0.016533244 0.02023249 -379.76189 0 Loop time of 2.99047 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.761878975 -379.761893608 -379.761893608 Force two-norm initial, final = 0.141499 2.44549e-05 Force max component initial, final = 0.103289 1.78388e-05 Final line search alpha, max atom move = 1 1.78388e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5462 | 2.5462 | 2.5462 | 0.0 | 85.15 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 1.37 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 3.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.03 Other | | 0.2854 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 47517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47517 -379.76689 -379.76689 -8.536381 116.96586 -97.641753 -44.933254 -379.76689 0 47600 -379.7669 -379.7669 -0.47218781 0.29345382 -0.50295362 -1.2070636 -379.7669 0 47700 -379.7669 -379.7669 -0.4283472 -0.12996939 -0.40981158 -0.74526062 -379.7669 0 47800 -379.7669 -379.7669 -0.012498026 -0.01553922 -0.0071302458 -0.014824612 -379.7669 0 47900 -379.7669 -379.7669 -4.9291396e-06 -3.1220698e-05 -0.00011700615 0.00013343943 -379.7669 0 48000 -379.7669 -379.7669 7.8284148e-10 1.0120578e-09 2.6577123e-09 -1.3212457e-09 -379.7669 0 48100 -379.7669 -379.7669 2.9885304e-09 2.8063111e-09 2.6173816e-09 3.5418984e-09 -379.7669 0 48175 -379.7669 -379.7669 1.6207211e-09 3.0363663e-09 2.4530443e-09 -6.2724738e-10 -379.7669 0 Loop time of 5.5302 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.766886966 -379.766900312 -379.766900312 Force two-norm initial, final = 0.140721 4.1474e-12 Force max component initial, final = 0.103126 2.67689e-12 Final line search alpha, max atom move = 1 2.67689e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7972 | 4.7972 | 4.7972 | 0.0 | 86.75 Neigh | 0.022987 | 0.022987 | 0.022987 | 0.0 | 0.42 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 2.69 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.03 Other | | 0.5592 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25241 ave 25241 max 25241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25241 Ave neighs/atom = 217.595 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 : 48175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48175 -379.77148 -379.77148 39.603214 198.06639 -52.377048 -26.879703 -379.77148 0 48200 -379.7715 -379.7715 0.45078423 0.59633715 -0.3393808 1.0953963 -379.7715 0 48300 -379.7715 -379.7715 0.052494496 0.46327911 -0.063037241 -0.24275838 -379.7715 0 48400 -379.7715 -379.7715 -0.0019181012 0.0248281 0.13404624 -0.16462864 -379.7715 0 48500 -379.7715 -379.7715 -0.0002395333 0.0022376826 -0.000685498 -0.0022707845 -379.7715 0 48600 -379.7715 -379.7715 -5.1170969e-08 -8.6789388e-08 -2.0609382e-08 -4.6114136e-08 -379.7715 0 48634 -379.7715 -379.7715 -5.945379e-09 1.8520177e-09 4.1031246e-09 -2.3791279e-08 -379.7715 0 Loop time of 3.87508 on 1 procs for 459 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 = -379.771484373 -379.771498064 -379.771498064 Force two-norm initial, final = 0.182471 3.22731e-11 Force max component initial, final = 0.174629 2.0977e-11 Final line search alpha, max atom move = 1 2.0977e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3845 | 3.3845 | 3.3845 | 0.0 | 87.34 Neigh | 0.019622 | 0.019622 | 0.019622 | 0.0 | 0.51 Comm | 0.1732 | 0.1732 | 0.1732 | 0.0 | 4.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03 Other | | 0.2965 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 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 : 48634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48634 -379.7759 -379.7759 -103.1525 -19.357083 -142.44603 -147.6544 -379.7759 0 48700 -379.77596 -379.77596 -8.7459252 -5.6728846 -8.1960075 -12.368883 -379.77596 0 48800 -379.77597 -379.77597 -3.9662297 -8.4019554 -7.7939113 4.2971777 -379.77597 0 48900 -379.77597 -379.77597 -0.0040754116 -0.39646258 -0.081569802 0.46580614 -379.77597 0 49000 -379.77597 -379.77597 0.058710635 0.086137519 0.039806993 0.050187393 -379.77597 0 49100 -379.77597 -379.77597 1.0798246e-05 4.4619891e-05 -1.1916431e-05 -3.0872089e-07 -379.77597 0 49200 -379.77597 -379.77597 -1.6125159e-08 2.6058401e-06 1.0615973e-07 -2.7603754e-06 -379.77597 0 49287 -379.77597 -379.77597 1.441172e-08 5.5032574e-08 -1.1399905e-08 -3.9750902e-10 -379.77597 0 Loop time of 5.74546 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.775904561 -379.775969954 -379.775969954 Force two-norm initial, final = 0.183379 6.20625e-11 Force max component initial, final = 0.130186 4.85174e-11 Final line search alpha, max atom move = 1 4.85174e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7672 | 4.7672 | 4.7672 | 0.0 | 82.97 Neigh | 0.26959 | 0.26959 | 0.26959 | 0.0 | 4.69 Comm | 0.22196 | 0.22196 | 0.22196 | 0.0 | 3.86 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.03 Other | | 0.485 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49287 -379.77978 -379.77978 -6.9584669 113.55752 -101.98719 -32.44573 -379.77978 0 49300 -379.77979 -379.77979 1.6602121 2.0199413 5.7077886 -2.7470936 -379.77979 0 49400 -379.77979 -379.77979 -0.10022827 -0.22287743 0.25007446 -0.32788183 -379.77979 0 49500 -379.77979 -379.77979 0.025098381 0.053309984 0.028657518 -0.0066723588 -379.77979 0 49527 -379.77979 -379.77979 0.00026759789 -0.0017537206 -0.00024507296 0.0028015873 -379.77979 0 Loop time of 2.03283 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.77977755 -379.779787447 -379.779787447 Force two-norm initial, final = 0.137927 5.95048e-06 Force max component initial, final = 0.100115 2.46997e-06 Final line search alpha, max atom move = 1 2.46997e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 87.69 Neigh | 0.021331 | 0.021331 | 0.021331 | 0.0 | 1.05 Comm | 0.061879 | 0.061879 | 0.061879 | 0.0 | 3.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.03 Other | | 0.1664 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 49527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49527 -379.78298 -379.78298 41.678802 194.38884 -56.062737 -13.2897 -379.78298 0 49600 -379.78299 -379.78299 -0.10584984 -0.081588046 -0.083725646 -0.15223582 -379.78299 0 49700 -379.78299 -379.78299 0.013012196 0.0091781756 0.01401398 0.015844434 -379.78299 0 49729 -379.78299 -379.78299 -0.0013732989 -0.012856051 0.0088613444 -0.0001251901 -379.78299 0 Loop time of 1.68506 on 1 procs for 202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.78297995 -379.782989898 -379.782989898 Force two-norm initial, final = 0.178793 1.4371e-05 Force max component initial, final = 0.171378 1.13335e-05 Final line search alpha, max atom move = 1 1.13335e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5443 | 1.5443 | 1.5443 | 0.0 | 91.64 Neigh | 0.018025 | 0.018025 | 0.018025 | 0.0 | 1.07 Comm | 0.026903 | 0.026903 | 0.026903 | 0.0 | 1.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.01677 | 0.01677 | 0.01677 | 0.0 | 1.00 Other | | 0.07902 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 49729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49729 -379.78562 -379.78562 -4.966868 110.35328 -103.88937 -21.364507 -379.78562 0 49800 -379.78562 -379.78562 0.56877636 0.043386337 1.1660711 0.49687166 -379.78562 0 49900 -379.78562 -379.78562 -0.25392192 -0.29760361 0.21398552 -0.67814767 -379.78562 0 50000 -379.78562 -379.78562 0.018677722 0.43976827 -0.17931488 -0.20442022 -379.78562 0 50100 -379.78562 -379.78562 0.0067476116 0.0046459447 0.0069024171 0.008694473 -379.78562 0 50101 -379.78562 -379.78562 -0.018036902 -0.019840666 -0.023599373 -0.010670668 -379.78562 0 Loop time of 3.09431 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.78561602 -379.78562383 -379.78562383 Force two-norm initial, final = 0.135126 3.31083e-05 Force max component initial, final = 0.097293 2.08075e-05 Final line search alpha, max atom move = 1 2.08075e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5918 | 2.5918 | 2.5918 | 0.0 | 83.76 Neigh | 0.035883 | 0.035883 | 0.035883 | 0.0 | 1.16 Comm | 0.16599 | 0.16599 | 0.16599 | 0.0 | 5.36 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.03 Other | | 0.2997 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 50101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50101 -379.7875 -379.7875 -3.5578761 108.91327 -104.33702 -15.249875 -379.7875 0 50200 -379.7875 -379.7875 0.66036388 -0.065479334 0.60361005 1.4429609 -379.7875 0 50300 -379.7875 -379.7875 -0.26951244 0.36480158 -0.33375976 -0.83957914 -379.7875 0 50341 -379.7875 -379.7875 0.0062810179 0.021530104 0.0030694269 -0.0057564766 -379.7875 0 Loop time of 2.01202 on 1 procs for 240 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.78749659 -379.787503598 -379.787503598 Force two-norm initial, final = 0.133767 2.00551e-05 Force max component initial, final = 0.096023 1.89807e-05 Final line search alpha, max atom move = 1 1.89807e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6556 | 1.6556 | 1.6556 | 0.0 | 82.28 Neigh | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.08 Comm | 0.061573 | 0.061573 | 0.061573 | 0.0 | 3.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.03 Other | | 0.2926 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25224 ave 25224 max 25224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25224 Ave neighs/atom = 217.448 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 : 50341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50341 -379.78859 -379.78859 -2.0430357 107.29432 -104.60692 -8.8165116 -379.78859 0 50400 -379.78859 -379.78859 0.43846467 -1.2150442 1.4597329 1.0707053 -379.78859 0 50500 -379.78859 -379.78859 0.00051459087 0.0022537881 -0.00094257826 0.00023256276 -379.78859 0 50600 -379.78859 -379.78859 5.3050641e-05 4.0286309e-05 5.5218926e-05 6.3646689e-05 -379.78859 0 50679 -379.78859 -379.78859 -1.4382333e-06 -1.9250703e-05 -2.417561e-05 3.9111613e-05 -379.78859 0 Loop time of 2.83086 on 1 procs for 338 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 = -379.788586815 -379.788593234 -379.788593234 Force two-norm initial, final = 0.132411 4.50136e-08 Force max component initial, final = 0.0945954 3.44826e-08 Final line search alpha, max atom move = 1 3.44826e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4499 | 2.4499 | 2.4499 | 0.0 | 86.54 Neigh | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.06 Comm | 0.083061 | 0.083061 | 0.083061 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.03 Other | | 0.2953 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 50679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50679 -379.78885 -379.78885 -0.49653745 105.38633 -104.78643 -2.0895143 -379.78885 0 50700 -379.78886 -379.78886 2.4268793 1.8032408 3.157904 2.3194931 -379.78886 0 50800 -379.78886 -379.78886 0.21942396 0.35597549 0.069373668 0.23292271 -379.78886 0 50900 -379.78886 -379.78886 -0.0027577628 0.021259474 -0.016600817 -0.012931946 -379.78886 0 51000 -379.78886 -379.78886 -0.00011431794 -0.0001708731 -0.00016596637 -6.1143394e-06 -379.78886 0 51100 -379.78886 -379.78886 2.6066057e-07 5.6163116e-07 -2.2855442e-07 4.4890498e-07 -379.78886 0 51179 -379.78886 -379.78886 7.9090121e-10 1.2700854e-08 1.4723916e-08 -2.5052066e-08 -379.78886 0 Loop time of 4.1662 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 = -379.788852184 -379.788858289 -379.788858289 Force two-norm initial, final = 0.131088 2.97875e-11 Force max component initial, final = 0.0929131 2.2087e-11 Final line search alpha, max atom move = 1 2.2087e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6807 | 3.6807 | 3.6807 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 3.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.03 Other | | 0.3278 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51179 -379.78843 -379.78843 0.82433588 -104.70917 103.73859 3.4435937 -379.78843 0 51200 -379.78844 -379.78844 -0.021454638 0.024181185 0.16406975 -0.25261485 -379.78844 0 51300 -379.78844 -379.78844 -0.16650715 -0.22517724 -0.30525227 0.030908049 -379.78844 0 51400 -379.78844 -379.78844 0.006872768 0.010403932 0.032057488 -0.021843116 -379.78844 0 51408 -379.78844 -379.78844 -0.0099628221 -0.0058987756 -0.01037851 -0.013611181 -379.78844 0 Loop time of 1.90739 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.788432067 -379.788438089 -379.788438089 Force two-norm initial, final = 0.130037 1.71649e-05 Force max component initial, final = 0.0923161 1.20002e-05 Final line search alpha, max atom move = 1 1.20002e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7624 | 1.7624 | 1.7624 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 1.49 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.03 Other | | 0.116 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51408 -379.7872 -379.7872 2.3598307 -106.55853 103.58195 10.05607 -379.7872 0 51500 -379.7872 -379.7872 0.023739495 0.029312781 0.094944334 -0.053038629 -379.7872 0 51600 -379.7872 -379.7872 0.018262968 -0.010798957 -0.0021334036 0.067721266 -379.7872 0 51700 -379.7872 -379.7872 0.039464951 0.021168126 0.062260155 0.034966573 -379.7872 0 51752 -379.7872 -379.7872 0.0094061092 -0.012608614 0.0090441996 0.031782742 -379.7872 0 Loop time of 2.87673 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 = -379.787198608 -379.787204993 -379.787204993 Force two-norm initial, final = 0.131393 3.49981e-05 Force max component initial, final = 0.0939466 2.8021e-05 Final line search alpha, max atom move = 1 2.8021e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5192 | 2.5192 | 2.5192 | 0.0 | 87.57 Neigh | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.63 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 3.60 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.03 Other | | 0.2351 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25216 ave 25216 max 25216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25216 Ave neighs/atom = 217.379 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 : 51752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51752 -379.78519 -379.78519 3.8635822 -108.18506 103.33524 16.440564 -379.78519 0 51800 -379.78519 -379.78519 -0.14248781 -0.42083342 -0.52802762 0.52139761 -379.78519 0 51900 -379.78519 -379.78519 -0.052439023 0.041035677 -0.14825131 -0.050101439 -379.78519 0 52000 -379.78519 -379.78519 0.0066385822 -0.026943721 0.027825246 0.019034221 -379.78519 0 52100 -379.78519 -379.78519 -0.0059639797 -0.029818214 0.014884267 -0.0029579918 -379.78519 0 52200 -379.78519 -379.78519 0.00010285563 8.2012564e-05 0.00011913362 0.00010742072 -379.78519 0 52300 -379.78519 -379.78519 2.2543974e-09 -3.1329694e-09 1.182572e-08 -1.9295588e-09 -379.78519 0 52317 -379.78519 -379.78519 -3.1711368e-09 -6.838298e-09 4.1272318e-09 -6.8023442e-09 -379.78519 0 Loop time of 4.6805 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.785186158 -379.785193167 -379.785193167 Force two-norm initial, final = 0.132818 1.42964e-11 Force max component initial, final = 0.0953808 6.02934e-12 Final line search alpha, max atom move = 1 6.02934e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0616 | 4.0616 | 4.0616 | 0.0 | 86.78 Neigh | 0.019661 | 0.019661 | 0.019661 | 0.0 | 0.42 Comm | 0.25337 | 0.25337 | 0.25337 | 0.0 | 5.41 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.03 Other | | 0.3445 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 52317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52317 -379.78243 -379.78243 5.2747985 -109.56692 102.94126 22.450052 -379.78243 0 52400 -379.78244 -379.78244 -0.095154909 -0.49640807 -0.060535206 0.27147855 -379.78244 0 52500 -379.78244 -379.78244 -0.072816635 -0.018604159 -0.10477744 -0.095068311 -379.78244 0 52600 -379.78244 -379.78244 0.0014773349 0.00031152317 0.005397348 -0.0012768665 -379.78244 0 52700 -379.78244 -379.78244 -0.00012924023 -4.2716647e-05 -0.00022699866 -0.00011800537 -379.78244 0 52800 -379.78244 -379.78244 3.3494144e-08 1.0184921e-07 5.1581532e-08 -5.2948307e-08 -379.78244 0 52900 -379.78244 -379.78244 7.4091914e-09 2.2374333e-08 1.5384313e-08 -1.5531071e-08 -379.78244 0 52971 -379.78244 -379.78244 -5.5631333e-09 -1.2234035e-09 -7.431174e-09 -8.0348224e-09 -379.78244 0 Loop time of 5.43963 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.782430379 -379.782438229 -379.782438229 Force two-norm initial, final = 0.134209 1.175e-11 Force max component initial, final = 0.0965994 7.08385e-12 Final line search alpha, max atom move = 1 7.08385e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6812 | 4.6812 | 4.6812 | 0.0 | 86.06 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 0.33 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 3.40 Output | 0.016544 | 0.016544 | 0.016544 | 0.0 | 0.30 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.03 Other | | 0.5375 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 52971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52971 -379.77918 -379.77918 -89.087066 -234.02335 8.0416378 -41.279489 -379.77918 0 53000 -379.7792 -379.7792 -0.8523227 -1.4661539 -0.59004561 -0.5007686 -379.7792 0 53100 -379.7792 -379.7792 0.018403398 0.061049643 0.077080364 -0.082919813 -379.7792 0 53200 -379.7792 -379.7792 0.0034053777 0.12409572 0.059814181 -0.17369377 -379.7792 0 53300 -379.7792 -379.7792 -0.14678424 -0.16378815 -0.21703985 -0.059524711 -379.7792 0 53400 -379.7792 -379.7792 -9.676222e-05 -0.00040863538 -0.00031259512 0.00043094384 -379.7792 0 53413 -379.7792 -379.7792 0.0024141488 0.0073603665 -0.0016823632 0.0015644432 -379.7792 0 Loop time of 3.73059 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.779176628 -379.779197983 -379.779197983 Force two-norm initial, final = 0.20994 6.8235e-06 Force max component initial, final = 0.206327 6.48951e-06 Final line search alpha, max atom move = 1 6.48951e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3024 | 3.3024 | 3.3024 | 0.0 | 88.52 Neigh | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.62 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 2.82 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.03 Other | | 0.2988 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 53413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53413 -379.77541 -379.77541 6.8199914 -113.02029 100.69882 32.781442 -379.77541 0 53500 -379.77542 -379.77542 -0.25055224 -0.69399007 -0.155195 0.097528358 -379.77542 0 53600 -379.77542 -379.77542 0.3874862 0.34755971 0.52848957 0.28640933 -379.77542 0 53693 -379.77542 -379.77542 0.0060232911 0.0032520851 0.020442013 -0.0056242249 -379.77542 0 Loop time of 2.35885 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.775409996 -379.775419866 -379.775419866 Force two-norm initial, final = 0.136911 2.37871e-05 Force max component initial, final = 0.0996379 1.80206e-05 Final line search alpha, max atom move = 1 1.80206e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9844 | 1.9844 | 1.9844 | 0.0 | 84.12 Neigh | 0.039413 | 0.039413 | 0.039413 | 0.0 | 1.67 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 4.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.03 Other | | 0.2214 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 53693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53693 -379.77103 -379.77103 55.506579 -46.995728 120.74346 92.772002 -379.77103 0 53700 -379.77104 -379.77104 25.507905 48.736393 -22.435178 50.2225 -379.77104 0 53800 -379.77105 -379.77105 0.5542431 3.4108847 -0.79366905 -0.95448635 -379.77105 0 53900 -379.77106 -379.77106 -1.0684194 -0.28418406 0.12491312 -3.0459873 -379.77106 0 54000 -379.77106 -379.77106 0.22720259 -0.35798066 -0.49010432 1.5296927 -379.77106 0 54100 -379.77106 -379.77106 -0.35951885 -0.3511194 -0.38356478 -0.34387235 -379.77106 0 54200 -379.77106 -379.77106 0.012284878 0.0059118145 0.009382162 0.021560658 -379.77106 0 54300 -379.77106 -379.77106 -0.0088460155 0.064723802 -0.024428536 -0.066833313 -379.77106 0 54317 -379.77106 -379.77106 -0.0089259667 -0.0070535583 -0.017922717 -0.0018016251 -379.77106 0 Loop time of 5.22774 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.771025005 -379.771055974 -379.771055974 Force two-norm initial, final = 0.141817 1.88945e-05 Force max component initial, final = 0.106447 1.58004e-05 Final line search alpha, max atom move = 1 1.58004e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4817 | 4.4817 | 4.4817 | 0.0 | 85.73 Neigh | 0.075974 | 0.075974 | 0.075974 | 0.0 | 1.45 Comm | 0.26509 | 0.26509 | 0.26509 | 0.0 | 5.07 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.03 Other | | 0.4032 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 54317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54317 -379.76632 -379.76632 -39.191819 -196.97225 51.502885 27.893912 -379.76632 0 54400 -379.76633 -379.76633 0.1719499 0.021695492 0.2503725 0.2437817 -379.76633 0 54500 -379.76633 -379.76633 0.49576385 0.98960975 0.055946261 0.44173555 -379.76633 0 54600 -379.76633 -379.76633 0.11262312 0.15199736 0.038809755 0.14706226 -379.76633 0 54700 -379.76633 -379.76633 -0.16231783 -0.22746542 -0.060567957 -0.19892011 -379.76633 0 54800 -379.76633 -379.76633 0.0030765998 0.0028146096 0.00079385331 0.0056213365 -379.76633 0 54900 -379.76633 -379.76633 -0.00010391959 -6.8260219e-05 -0.00010399039 -0.00013950815 -379.76633 0 54919 -379.76633 -379.76633 -8.4442165e-06 0.00016660511 -0.00011523153 -7.6706224e-05 -379.76633 0 Loop time of 5.05742 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.766317537 -379.766331256 -379.766331256 Force two-norm initial, final = 0.181474 2.02367e-07 Force max component initial, final = 0.173657 1.46894e-07 Final line search alpha, max atom move = 1 1.46894e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3809 | 4.3809 | 4.3809 | 0.0 | 86.62 Neigh | 0.039335 | 0.039335 | 0.039335 | 0.0 | 0.78 Comm | 0.17043 | 0.17043 | 0.17043 | 0.0 | 3.37 Output | 0.016519 | 0.016519 | 0.016519 | 0.0 | 0.33 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.03 Other | | 0.4489 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 54919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54919 -379.76121 -379.76121 -38.628004 -128.72062 91.70595 -78.869338 -379.76121 0 55000 -379.76125 -379.76125 -2.9017809 -2.4567026 -2.7473563 -3.5012838 -379.76125 0 55100 -379.76125 -379.76125 -0.42587525 -1.4088608 -0.56619164 0.69742674 -379.76125 0 55200 -379.76125 -379.76125 0.15211011 -0.10330186 0.14667235 0.41295983 -379.76125 0 55300 -379.76125 -379.76125 -0.067164604 -0.10295511 -0.1165039 0.017965194 -379.76125 0 55345 -379.76125 -379.76125 0.048973309 0.057164779 0.061339626 0.028415523 -379.76125 0 Loop time of 3.6229 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.761208292 -379.761247868 -379.761247868 Force two-norm initial, final = 0.156681 7.88849e-05 Force max component initial, final = 0.113481 5.40725e-05 Final line search alpha, max atom move = 1 5.40725e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1421 | 3.1421 | 3.1421 | 0.0 | 86.73 Neigh | 0.058865 | 0.058865 | 0.058865 | 0.0 | 1.62 Comm | 0.055764 | 0.055764 | 0.055764 | 0.0 | 1.54 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.017211 | 0.017211 | 0.017211 | 0.0 | 0.48 Other | | 0.3488 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 55345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55345 -379.75566 -379.75566 9.8023339 -116.13405 96.122263 49.418787 -379.75566 0 55400 -379.75567 -379.75567 -0.71195973 -1.5904949 -0.56460295 0.019218688 -379.75567 0 55500 -379.75567 -379.75567 0.10988832 0.14154065 0.19288569 -0.004761375 -379.75567 0 55600 -379.75567 -379.75567 0.012018631 0.0061647108 0.025920325 0.0039708572 -379.75567 0 55698 -379.75567 -379.75567 2.2343048e-05 0.0003966634 -0.00096494712 0.00063531286 -379.75567 0 Loop time of 3.01121 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.755656415 -379.755671125 -379.755671125 Force two-norm initial, final = 0.14066 1.08436e-06 Force max component initial, final = 0.102382 8.50642e-07 Final line search alpha, max atom move = 1 8.50642e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6034 | 2.6034 | 2.6034 | 0.0 | 86.46 Neigh | 0.078589 | 0.078589 | 0.078589 | 0.0 | 2.61 Comm | 0.056118 | 0.056118 | 0.056118 | 0.0 | 1.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.2722 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55698 -379.74961 -379.74961 10.673542 -116.03672 94.87456 53.182782 -379.74961 0 55700 -379.74962 -379.74962 12.020316 19.790033 6.0987815 10.172135 -379.74962 0 55800 -379.74963 -379.74963 -2.3720274 -3.2433444 -1.0691046 -2.8036333 -379.74963 0 55900 -379.74963 -379.74963 -0.00037867768 -0.0062565228 0.0015767909 0.0035436989 -379.74963 0 56000 -379.74963 -379.74963 -2.867626e-05 -1.3197192e-05 -4.7816355e-05 -2.5015233e-05 -379.74963 0 56100 -379.74963 -379.74963 -1.0454564e-06 -1.1677029e-06 -9.7356732e-07 -9.9509902e-07 -379.74963 0 56154 -379.74963 -379.74963 -1.5797684e-09 1.3129017e-09 1.1777202e-09 -7.2299271e-09 -379.74963 0 Loop time of 3.84743 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 = -379.749610715 -379.749626682 -379.749626682 Force two-norm initial, final = 0.141123 7.56934e-12 Force max component initial, final = 0.102297 6.37375e-12 Final line search alpha, max atom move = 1 6.37375e-12 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2985 | 3.2985 | 3.2985 | 0.0 | 85.73 Neigh | 0.048325 | 0.048325 | 0.048325 | 0.0 | 1.26 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 2.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.02 Other | | 0.3936 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56154 -379.74318 -379.74318 -36.145096 -156.15611 46.594551 1.1262757 -379.74318 0 56200 -379.7432 -379.7432 -1.3842151 2.5930975 1.0713055 -7.8170482 -379.7432 0 56300 -379.7432 -379.7432 0.72439318 -0.31504791 -0.69917771 3.1874052 -379.7432 0 56400 -379.7432 -379.7432 0.33808588 0.15839231 0.30293266 0.55293268 -379.7432 0 56500 -379.7432 -379.7432 0.012710918 0.053419079 0.13412108 -0.14940741 -379.7432 0 56600 -379.7432 -379.7432 0.00082559492 0.005896524 0.00110813 -0.0045278693 -379.7432 0 56700 -379.7432 -379.7432 7.2037612e-05 -0.0005528569 0.00099588842 -0.00022691869 -379.7432 0 56751 -379.7432 -379.7432 3.3177821e-05 3.5145445e-05 2.293538e-05 4.1452638e-05 -379.7432 0 Loop time of 5.01814 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.74317835 -379.743196765 -379.743196765 Force two-norm initial, final = 0.144697 6.39239e-08 Force max component initial, final = 0.137667 3.65433e-08 Final line search alpha, max atom move = 1 3.65433e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2863 | 4.2863 | 4.2863 | 0.0 | 85.42 Neigh | 0.091431 | 0.091431 | 0.091431 | 0.0 | 1.82 Comm | 0.21521 | 0.21521 | 0.21521 | 0.0 | 4.29 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.03 Other | | 0.4237 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 56751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56751 -379.73646 -379.73646 11.855484 -115.4312 91.810941 59.186715 -379.73646 0 56800 -379.73647 -379.73647 1.541241 3.6564171 1.1728229 -0.20551711 -379.73647 0 56900 -379.73647 -379.73647 -0.393318 -0.35508235 -0.14698779 -0.67788386 -379.73647 0 57000 -379.73647 -379.73647 0.021637105 -0.20210474 0.21014521 0.056870847 -379.73647 0 57100 -379.73647 -379.73647 0.0071351606 -0.098328016 0.044445111 0.075288387 -379.73647 0 57200 -379.73647 -379.73647 1.2905829e-05 -8.0358054e-05 0.00015776168 -3.8686142e-05 -379.73647 0 57297 -379.73647 -379.73647 1.05741e-07 -5.2324722e-07 8.3364826e-07 6.8219539e-09 -379.73647 0 Loop time of 4.61215 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.736456338 -379.736474508 -379.736474508 Force two-norm initial, final = 0.141234 8.7323e-10 Force max component initial, final = 0.101761 7.34891e-10 Final line search alpha, max atom move = 1 7.34891e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9395 | 3.9395 | 3.9395 | 0.0 | 85.42 Neigh | 0.080063 | 0.080063 | 0.080063 | 0.0 | 1.74 Comm | 0.19652 | 0.19652 | 0.19652 | 0.0 | 4.26 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.02 Other | | 0.3947 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 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 : 57297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57297 -379.72944 -379.72944 59.925334 -48.097253 111.05778 116.81547 -379.72944 0 57300 -379.72945 -379.72945 36.490866 56.649518 -28.566136 81.389216 -379.72945 0 57400 -379.72948 -379.72948 -0.69931294 -1.4386388 2.5460924 -3.2053925 -379.72948 0 57500 -379.72948 -379.72948 0.89074048 1.0901979 0.49080744 1.0912161 -379.72948 0 57600 -379.72948 -379.72948 0.23368078 0.55632835 0.24016945 -0.095455461 -379.72948 0 57700 -379.72948 -379.72948 0.0005782928 -0.0031880047 0.00201427 0.0029086132 -379.72948 0 57761 -379.72948 -379.72948 -1.3291886e-06 -3.6973303e-05 2.5143893e-05 7.8418443e-06 -379.72948 0 Loop time of 3.9761 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.729441506 -379.729483113 -379.729483113 Force two-norm initial, final = 0.150365 2.14033e-07 Force max component initial, final = 0.102982 4.43212e-08 Final line search alpha, max atom move = 1 4.43212e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2807 | 3.2807 | 3.2807 | 0.0 | 82.51 Neigh | 0.081853 | 0.081853 | 0.081853 | 0.0 | 2.06 Comm | 0.19245 | 0.19245 | 0.19245 | 0.0 | 4.84 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.03 Other | | 0.4199 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 57761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57761 -379.72228 -379.72228 12.58731 -114.05766 88.279393 63.540192 -379.72228 0 57800 -379.7223 -379.7223 -1.1503481 -2.6836682 -1.0751391 0.30776292 -379.7223 0 57900 -379.7223 -379.7223 -0.0028784972 -0.031021351 0.016142516 0.0062433433 -379.7223 0 58000 -379.7223 -379.7223 0.022820311 0.047495719 0.014098177 0.0068670365 -379.7223 0 58100 -379.7223 -379.7223 -3.0723392e-07 -4.2674207e-06 1.7944433e-05 -1.4598714e-05 -379.7223 0 58183 -379.7223 -379.7223 2.9412976e-07 1.0280992e-06 5.3869159e-07 -6.8440155e-07 -379.7223 0 Loop time of 3.60668 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722284728 -379.722304592 -379.722304592 Force two-norm initial, final = 0.14027 1.19144e-09 Force max component initial, final = 0.100555 9.06457e-10 Final line search alpha, max atom move = 1 9.06457e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0765 | 3.0765 | 3.0765 | 0.0 | 85.30 Neigh | 0.063805 | 0.063805 | 0.063805 | 0.0 | 1.77 Comm | 0.16977 | 0.16977 | 0.16977 | 0.0 | 4.71 Output | 0.016438 | 0.016438 | 0.016438 | 0.0 | 0.46 Modify | 0.017199 | 0.017199 | 0.017199 | 0.0 | 0.48 Other | | 0.263 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 58183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58183 -379.71484 -379.71484 13.147417 -112.87728 86.628196 65.691339 -379.71484 0 58200 -379.71485 -379.71485 15.596129 1.3934652 17.837082 27.55784 -379.71485 0 58300 -379.71486 -379.71486 0.23147219 0.20151098 0.27019848 0.22270711 -379.71486 0 58400 -379.71486 -379.71486 -0.010035357 -0.0067586557 -0.013355824 -0.0099915907 -379.71486 0 58500 -379.71486 -379.71486 0.00013261329 9.2488115e-05 -1.9478927e-06 0.00030729966 -379.71486 0 58502 -379.71486 -379.71486 -0.00024350662 -0.00047709762 -0.0002450741 -8.3481377e-06 -379.71486 0 Loop time of 2.74974 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.714835235 -379.714855862 -379.714855862 Force two-norm initial, final = 0.139579 4.76477e-07 Force max component initial, final = 0.0995158 4.20653e-07 Final line search alpha, max atom move = 1 4.20653e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3892 | 2.3892 | 2.3892 | 0.0 | 86.89 Neigh | 0.098058 | 0.098058 | 0.098058 | 0.0 | 3.57 Comm | 0.06703 | 0.06703 | 0.06703 | 0.0 | 2.44 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.03 Other | | 0.1946 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 58502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58502 -379.70715 -379.70715 13.636556 -111.50752 84.893282 67.523907 -379.70715 0 58600 -379.70718 -379.70718 -0.098106188 -0.59334422 0.55218332 -0.25315767 -379.70718 0 58700 -379.70718 -379.70718 -0.00038102933 0.00016986318 -0.001170466 -0.00014248522 -379.70718 0 58708 -379.70718 -379.70718 -0.000953763 -0.0019374298 -0.0012686343 0.00034477505 -379.70718 0 Loop time of 1.80759 on 1 procs for 206 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.707153997 -379.707175252 -379.707175252 Force two-norm initial, final = 0.138642 3.25778e-06 Force max component initial, final = 0.0983091 1.70823e-06 Final line search alpha, max atom move = 1 1.70823e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4528 | 1.4528 | 1.4528 | 0.0 | 80.37 Neigh | 0.078374 | 0.078374 | 0.078374 | 0.0 | 4.34 Comm | 0.09358 | 0.09358 | 0.09358 | 0.0 | 5.18 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.03 Other | | 0.1822 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 58708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58708 -379.69928 -379.69928 14.055673 -109.95463 83.077765 69.043886 -379.69928 0 58800 -379.6993 -379.6993 0.047054946 -0.20171048 0.076229398 0.26664592 -379.6993 0 58900 -379.6993 -379.6993 0.33858589 0.44644994 0.35796457 0.21134315 -379.6993 0 59000 -379.6993 -379.6993 0.080056742 0.24871657 0.1403084 -0.14885474 -379.6993 0 59100 -379.6993 -379.6993 -0.004372104 -0.037760427 -0.045744555 0.07038867 -379.6993 0 59200 -379.6993 -379.6993 -0.0092244615 -0.0093409088 -0.0070663325 -0.011266143 -379.6993 0 59247 -379.6993 -379.6993 5.5666565e-05 0.00010193141 5.9212386e-05 5.8559017e-06 -379.6993 0 Loop time of 4.58633 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.699278604 -379.699300344 -379.699300344 Force two-norm initial, final = 0.13746 1.94321e-07 Force max component initial, final = 0.096941 8.98737e-08 Final line search alpha, max atom move = 1 8.98737e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0507 | 4.0507 | 4.0507 | 0.0 | 88.32 Neigh | 0.049265 | 0.049265 | 0.049265 | 0.0 | 1.07 Comm | 0.19231 | 0.19231 | 0.19231 | 0.0 | 4.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.03 Other | | 0.2926 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 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 : 59247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59247 -379.69125 -379.69125 14.408277 -108.22005 81.188393 70.256493 -379.69125 0 59300 -379.69127 -379.69127 0.18756447 0.32205577 0.014608286 0.22602935 -379.69127 0 59400 -379.69127 -379.69127 -0.024469933 -0.024874678 -0.0035779 -0.044957219 -379.69127 0 59500 -379.69127 -379.69127 0.0003664606 0.00071578822 0.0033566893 -0.0029730957 -379.69127 0 59600 -379.69127 -379.69127 -4.1984912e-06 1.007093e-05 -1.5671236e-05 -6.9951669e-06 -379.69127 0 59700 -379.69127 -379.69127 4.0748689e-08 7.3347659e-08 1.651027e-08 3.2388137e-08 -379.69127 0 59756 -379.69127 -379.69127 -5.6796829e-09 -4.0888353e-09 -5.8336879e-09 -7.1165254e-09 -379.69127 0 Loop time of 4.28452 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.691245818 -379.691267892 -379.691267892 Force two-norm initial, final = 0.136031 9.2962e-12 Force max component initial, final = 0.0954128 6.27423e-12 Final line search alpha, max atom move = 1 6.27423e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7109 | 3.7109 | 3.7109 | 0.0 | 86.61 Neigh | 0.057125 | 0.057125 | 0.057125 | 0.0 | 1.33 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 2.54 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.017402 | 0.017402 | 0.017402 | 0.0 | 0.41 Other | | 0.39 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 59756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59756 -379.68309 -379.68309 14.69307 -106.31561 79.225115 71.1697 -379.68309 0 59800 -379.68311 -379.68311 -0.22873304 1.446566 -2.1151476 -0.017617507 -379.68311 0 59900 -379.68311 -379.68311 -0.14930835 -0.43272017 0.087682693 -0.10288759 -379.68311 0 60000 -379.68311 -379.68311 0.01283283 -0.029771892 -0.024184637 0.092455019 -379.68311 0 60091 -379.68311 -379.68311 0.011159104 -0.018508161 0.031719167 0.020266307 -379.68311 0 Loop time of 2.82469 on 1 procs for 335 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.683091482 -379.683113742 -379.683113742 Force two-norm initial, final = 0.134358 4.00687e-05 Force max component initial, final = 0.0937347 2.79648e-05 Final line search alpha, max atom move = 1 2.79648e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4846 | 2.4846 | 2.4846 | 0.0 | 87.96 Neigh | 0.039254 | 0.039254 | 0.039254 | 0.0 | 1.39 Comm | 0.11565 | 0.11565 | 0.11565 | 0.0 | 4.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.03 Other | | 0.1843 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 60091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60091 -379.67485 -379.67485 14.923965 -104.26393 77.224813 71.811006 -379.67485 0 60100 -379.67487 -379.67487 2.6857081 6.4559987 5.773559 -4.1724333 -379.67487 0 60200 -379.67487 -379.67487 -0.31033549 -0.84016445 0.17871068 -0.26955272 -379.67487 0 60300 -379.67487 -379.67487 0.0019584457 -0.020168353 0.0031342077 0.022909482 -379.67487 0 60400 -379.67487 -379.67487 8.8128076e-05 0.00012921069 6.5711409e-05 6.9462127e-05 -379.67487 0 60500 -379.67487 -379.67487 2.1778909e-08 -3.2615083e-08 -1.4648929e-08 1.1260074e-07 -379.67487 0 60576 -379.67487 -379.67487 5.4640517e-09 1.5679459e-09 4.2130286e-09 1.0611181e-08 -379.67487 0 Loop time of 4.08464 on 1 procs for 485 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 = -379.674850455 -379.67487277 -379.67487277 Force two-norm initial, final = 0.132479 1.30686e-11 Force max component initial, final = 0.0919269 9.35547e-12 Final line search alpha, max atom move = 1 9.35547e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4445 | 3.4445 | 3.4445 | 0.0 | 84.33 Neigh | 0.044376 | 0.044376 | 0.044376 | 0.0 | 1.09 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 3.43 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.02 Other | | 0.4546 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 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 : 60576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60576 -379.6666 -379.6666 -32.609268 -114.31275 69.867325 -53.382376 -379.6666 0 60600 -379.66664 -379.66664 20.925561 28.634265 11.71032 22.432098 -379.66664 0 60700 -379.66664 -379.66664 4.7278046 3.784027 0.70172425 9.6976625 -379.66664 0 60800 -379.66664 -379.66664 0.29622119 0.21067795 0.29883596 0.37914967 -379.66664 0 60900 -379.66664 -379.66664 -0.028430342 -0.0050930594 0.026284434 -0.1064824 -379.66664 0 60923 -379.66664 -379.66664 0.0027269164 0.0051366421 0.0059917504 -0.0029476434 -379.66664 0 Loop time of 3.05436 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.666602985 -379.666644953 -379.666644953 Force two-norm initial, final = 0.129099 1.04608e-05 Force max component initial, final = 0.100788 5.28246e-06 Final line search alpha, max atom move = 1 5.28246e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2859 | 2.2859 | 2.2859 | 0.0 | 74.84 Neigh | 0.18205 | 0.18205 | 0.18205 | 0.0 | 5.96 Comm | 0.1348 | 0.1348 | 0.1348 | 0.0 | 4.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.02 Other | | 0.4507 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25250 ave 25250 max 25250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25250 Ave neighs/atom = 217.672 Neighbor list builds = 38 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60923 -379.65837 -379.65837 14.952219 -99.787972 73.118812 71.525819 -379.65837 0 61000 -379.65839 -379.65839 0.50671074 1.0140213 0.83368526 -0.32757436 -379.65839 0 61100 -379.65839 -379.65839 1.4306343 2.4942825 0.93027597 0.86734436 -379.65839 0 61200 -379.65839 -379.65839 0.72151366 1.3210487 0.38754415 0.45594814 -379.65839 0 61300 -379.65839 -379.65839 -0.0059409839 -0.055365787 0.077449636 -0.0399068 -379.65839 0 61400 -379.65839 -379.65839 -4.4104536e-05 0.00018085988 0.00053671013 -0.00084988361 -379.65839 0 61500 -379.65839 -379.65839 -7.4146266e-06 -8.3636318e-06 -6.7369437e-06 -7.1433043e-06 -379.65839 0 61600 -379.65839 -379.65839 -3.2732396e-08 -1.8222724e-08 -4.9949352e-08 -3.0025112e-08 -379.65839 0 61700 -379.65839 -379.65839 -6.1646751e-09 -8.0148098e-09 -6.113487e-09 -4.3657283e-09 -379.65839 0 61718 -379.65839 -379.65839 -1.871269e-09 1.0273551e-08 -1.3487467e-08 -2.3998911e-09 -379.65839 0 Loop time of 6.61285 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 = -379.658367128 -379.658389008 -379.658389008 Force two-norm initial, final = 0.127789 1.71487e-11 Force max component initial, final = 0.0879794 1.18911e-11 Final line search alpha, max atom move = 1 1.18911e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5527 | 5.5527 | 5.5527 | 0.0 | 83.97 Neigh | 0.075889 | 0.075889 | 0.075889 | 0.0 | 1.15 Comm | 0.22069 | 0.22069 | 0.22069 | 0.0 | 3.34 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.03 Other | | 0.7615 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 61718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61718 -379.65012 -379.65012 14.985778 -97.25793 70.890278 71.324986 -379.65012 0 61800 -379.65014 -379.65014 -1.4466595 -1.9392314 -1.411626 -0.989121 -379.65014 0 61900 -379.65014 -379.65014 -0.12260086 -0.14567517 -0.07205743 -0.15006998 -379.65014 0 62000 -379.65014 -379.65014 -0.010605704 0.12495629 -0.030774444 -0.12599896 -379.65014 0 62100 -379.65014 -379.65014 0.0012830937 -0.015382134 0.015792018 0.0034393966 -379.65014 0 62200 -379.65014 -379.65014 1.2529026e-05 1.1425511e-05 1.6036019e-05 1.0125549e-05 -379.65014 0 62280 -379.65014 -379.65014 -2.9537953e-09 1.6117422e-09 -3.4975863e-09 -6.9755418e-09 -379.65014 0 Loop time of 4.70081 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.650122605 -379.650144098 -379.650144098 Force two-norm initial, final = 0.125166 1.35382e-11 Force max component initial, final = 0.0857498 6.15006e-12 Final line search alpha, max atom move = 1 6.15006e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1052 | 4.1052 | 4.1052 | 0.0 | 87.33 Neigh | 0.021354 | 0.021354 | 0.021354 | 0.0 | 0.45 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 2.44 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.458 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 62280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62280 -379.64192 -379.64192 14.964282 -94.582094 68.612458 70.862481 -379.64192 0 62300 -379.64194 -379.64194 -0.27656119 -2.8770959 -3.1136818 5.1610941 -379.64194 0 62400 -379.64194 -379.64194 -0.018606079 0.91737668 0.30252057 -1.2757155 -379.64194 0 62500 -379.64194 -379.64194 -0.031203723 -0.067399776 -0.059029345 0.032817951 -379.64194 0 62546 -379.64194 -379.64194 0.006362464 0.0076933208 0.0083670559 0.0030270152 -379.64194 0 Loop time of 2.23782 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.641919824 -379.641940808 -379.641940808 Force two-norm initial, final = 0.12232 1.03913e-05 Force max component initial, final = 0.0833915 7.37693e-06 Final line search alpha, max atom move = 1 7.37693e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8848 | 1.8848 | 1.8848 | 0.0 | 84.22 Neigh | 0.037574 | 0.037574 | 0.037574 | 0.0 | 1.68 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 5.01 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.02 Other | | 0.2027 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 62546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62546 -379.6338 -379.6338 -32.680798 -95.201004 -17.157876 14.316487 -379.6338 0 62600 -379.63382 -379.63382 -0.41105995 -3.2275963 0.32239424 1.6720222 -379.63382 0 62700 -379.63382 -379.63382 0.18870044 0.62357494 0.038830792 -0.096304428 -379.63382 0 62800 -379.63382 -379.63382 -0.20377749 -0.29194017 -0.23304286 -0.086349444 -379.63382 0 62900 -379.63382 -379.63382 -0.11043768 -0.08420318 -0.15183259 -0.095277257 -379.63382 0 63000 -379.63382 -379.63382 0.0013656125 0.00055614273 -0.0012143784 0.0047550732 -379.63382 0 63100 -379.63382 -379.63382 0.00054410319 -0.0063734293 0.0037559316 0.0042498072 -379.63382 0 63162 -379.63382 -379.63382 -0.00030368554 0.00039627244 -0.00033584241 -0.00097148665 -379.63382 0 Loop time of 5.21639 on 1 procs for 616 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 = -379.633800879 -379.633817443 -379.633817443 Force two-norm initial, final = 0.0885161 9.92876e-07 Force max component initial, final = 0.0839382 8.56524e-07 Final line search alpha, max atom move = 1 8.56524e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5088 | 4.5088 | 4.5088 | 0.0 | 86.44 Neigh | 0.026417 | 0.026417 | 0.026417 | 0.0 | 0.51 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 2.27 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.017562 | 0.017562 | 0.017562 | 0.0 | 0.34 Other | | 0.5449 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 63162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63162 -379.62579 -379.62579 14.652261 -88.889598 63.721239 69.125143 -379.62579 0 63200 -379.62581 -379.62581 -2.09432 -4.6677641 1.8097538 -3.4249498 -379.62581 0 63300 -379.62581 -379.62581 -0.067722996 -0.065669208 0.10710627 -0.24460605 -379.62581 0 63400 -379.62581 -379.62581 -0.27414572 -0.28816486 0.060083522 -0.59435584 -379.62581 0 63500 -379.62581 -379.62581 -0.071828001 -0.34494585 0.097190315 0.032271537 -379.62581 0 63600 -379.62581 -379.62581 0.022066724 0.023996909 0.023252388 0.018950875 -379.62581 0 63618 -379.62581 -379.62581 -6.5315238e-05 0.00017696838 0.00024254877 -0.00061546287 -379.62581 0 Loop time of 3.85276 on 1 procs for 456 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 = -379.625791105 -379.625810723 -379.625810723 Force two-norm initial, final = 0.115909 9.29353e-07 Force max component initial, final = 0.0783716 5.4263e-07 Final line search alpha, max atom move = 1 5.4263e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4029 | 3.4029 | 3.4029 | 0.0 | 88.32 Neigh | 0.05882 | 0.05882 | 0.05882 | 0.0 | 1.53 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 2.75 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.02 Other | | 0.2839 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 63618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63618 -379.61791 -379.61791 14.471218 -85.825677 61.296592 67.942739 -379.61791 0 63700 -379.61793 -379.61793 0.094480755 0.16976277 0.77737315 -0.66369365 -379.61793 0 63800 -379.61793 -379.61793 -0.022492621 0.047769862 0.0027791708 -0.1180269 -379.61793 0 63895 -379.61793 -379.61793 0.00012818233 0.0033752211 0.0014675583 -0.0044582324 -379.61793 0 Loop time of 2.37933 on 1 procs for 277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.617911323 -379.61793011 -379.61793011 Force two-norm initial, final = 0.112434 5.12558e-06 Force max component initial, final = 0.0756711 3.93069e-06 Final line search alpha, max atom move = 1 3.93069e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1105 | 2.1105 | 2.1105 | 0.0 | 88.70 Neigh | 0.044254 | 0.044254 | 0.044254 | 0.0 | 1.86 Comm | 0.064247 | 0.064247 | 0.064247 | 0.0 | 2.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.03722 | 0.03722 | 0.03722 | 0.0 | 1.56 Other | | 0.123 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 63895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63895 -379.61018 -379.61018 14.240826 -82.642802 58.829731 66.535548 -379.61018 0 63900 -379.61019 -379.61019 19.010616 23.090258 56.160376 -22.218786 -379.61019 0 64000 -379.6102 -379.6102 -0.36492221 -0.86935437 -0.29151085 0.066098606 -379.6102 0 64100 -379.6102 -379.6102 -0.042339173 -0.032592018 0.093022541 -0.18744804 -379.6102 0 64200 -379.6102 -379.6102 -0.023183895 0.0040266603 -0.01236418 -0.061214165 -379.6102 0 64240 -379.6102 -379.6102 -0.0077082823 0.0011448137 -0.021557637 -0.0027120236 -379.6102 0 Loop time of 2.91348 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.610183534 -379.610201406 -379.610201406 Force two-norm initial, final = 0.108763 2.09563e-05 Force max component initial, final = 0.0728656 1.90069e-05 Final line search alpha, max atom move = 1 1.90069e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4935 | 2.4935 | 2.4935 | 0.0 | 85.59 Neigh | 0.02298 | 0.02298 | 0.02298 | 0.0 | 0.79 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 4.69 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.016988 | 0.016988 | 0.016988 | 0.0 | 0.58 Other | | 0.2432 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 64240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64240 -379.60271 -379.60271 37.489739 -15.719329 56.298601 71.889946 -379.60271 0 64300 -379.60273 -379.60273 1.6531895 2.5765624 0.55899101 1.8240152 -379.60273 0 64400 -379.60273 -379.60273 1.1159855 0.33831719 1.197834 1.8118053 -379.60273 0 64500 -379.60273 -379.60273 0.36497658 0.72879444 0.19092099 0.17521429 -379.60273 0 64600 -379.60273 -379.60273 -0.013709125 -0.047045558 0.048098131 -0.042179946 -379.60273 0 64700 -379.60273 -379.60273 -0.0022094397 -0.0041877651 -0.00094763793 -0.0014929162 -379.60273 0 64794 -379.60273 -379.60273 -0.0002714422 -0.001308232 0.0006724185 -0.00017851313 -379.60273 0 Loop time of 4.70102 on 1 procs for 554 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 = -379.602707902 -379.602726691 -379.602726691 Force two-norm initial, final = 0.0844087 1.38814e-06 Force max component initial, final = 0.0633856 1.15352e-06 Final line search alpha, max atom move = 1 1.15352e-06 Iterations, force evaluations = 554 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1706 | 4.1706 | 4.1706 | 0.0 | 88.72 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.52 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 3.06 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.03 Other | | 0.3607 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 64794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64794 -379.59549 -379.59549 13.242126 -76.987801 53.755417 62.958762 -379.59549 0 64800 -379.59549 -379.59549 30.708935 123.57845 13.098741 -44.550386 -379.59549 0 64900 -379.5955 -379.5955 0.62720518 1.4827762 1.0390106 -0.64017128 -379.5955 0 65000 -379.5955 -379.5955 -0.011727087 -0.073733511 -0.0035741671 0.042126417 -379.5955 0 65089 -379.5955 -379.5955 -0.0014080041 -0.011690653 -0.0019391241 0.0094057646 -379.5955 0 Loop time of 2.52747 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.595488288 -379.595504105 -379.595504105 Force two-norm initial, final = 0.101396 1.93875e-05 Force max component initial, final = 0.0678823 1.03085e-05 Final line search alpha, max atom move = 1 1.03085e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2219 | 2.2219 | 2.2219 | 0.0 | 87.91 Neigh | 0.024633 | 0.024633 | 0.024633 | 0.0 | 0.97 Comm | 0.068982 | 0.068982 | 0.068982 | 0.0 | 2.73 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.03 Other | | 0.2111 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 65089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65089 -379.58849 -379.58849 12.882527 -73.493721 51.174484 60.966817 -379.58849 0 65100 -379.5885 -379.5885 15.347469 23.494735 -9.4435476 31.991221 -379.5885 0 65200 -379.5885 -379.5885 -0.18017392 -0.39318851 -0.08117238 -0.066160881 -379.5885 0 65300 -379.5885 -379.5885 -0.21251866 -0.13417416 -0.16119296 -0.34218886 -379.5885 0 65400 -379.5885 -379.5885 -0.049729274 -0.10043469 -0.10413905 0.055385917 -379.5885 0 65500 -379.5885 -379.5885 -0.0016057159 -0.012624623 0.00062609707 0.0071813782 -379.5885 0 65580 -379.5885 -379.5885 -0.003561237 -0.00081487268 0.010440691 -0.02030953 -379.5885 0 Loop time of 4.18471 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.588486214 -379.588500941 -379.588500941 Force two-norm initial, final = 0.0971976 2.16578e-05 Force max component initial, final = 0.0648021 1.79074e-05 Final line search alpha, max atom move = 1 1.79074e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6387 | 3.6387 | 3.6387 | 0.0 | 86.95 Neigh | 0.044245 | 0.044245 | 0.044245 | 0.0 | 1.06 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 3.46 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.01739 | 0.01739 | 0.01739 | 0.0 | 0.42 Other | | 0.3392 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 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 : 65580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65580 -379.58174 -379.58174 36.206985 -5.7514904 48.576487 65.795957 -379.58174 0 65600 -379.58175 -379.58175 4.5837821 -3.4666036 3.0569999 14.16095 -379.58175 0 65700 -379.58175 -379.58175 0.16719585 0.53776989 -0.32891003 0.29272769 -379.58175 0 65800 -379.58175 -379.58175 -0.00048238425 0.0034981406 -0.00013546176 -0.0048098316 -379.58175 0 65900 -379.58175 -379.58175 -0.0011565552 -0.0013989681 -0.0010086474 -0.00106205 -379.58175 0 65917 -379.58175 -379.58175 6.3491151e-06 1.4059073e-05 0.00014851341 -0.00014352514 -379.58175 0 Loop time of 2.93817 on 1 procs for 337 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 = -379.581737733 -379.581753617 -379.581753617 Force two-norm initial, final = 0.0748955 3.19183e-07 Force max component initial, final = 0.0580153 1.30953e-07 Final line search alpha, max atom move = 1 1.30953e-07 Iterations, force evaluations = 337 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4702 | 2.4702 | 2.4702 | 0.0 | 84.07 Neigh | 0.045809 | 0.045809 | 0.045809 | 0.0 | 1.56 Comm | 0.088359 | 0.088359 | 0.088359 | 0.0 | 3.01 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.03 Other | | 0.3329 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65917 -379.57537 -379.57537 11.646277 -67.233459 45.905349 56.266941 -379.57537 0 66000 -379.57538 -379.57538 0.39029343 0.73127493 0.16850045 0.2711049 -379.57538 0 66100 -379.57538 -379.57538 0.049371289 0.28861963 -0.077348294 -0.06315747 -379.57538 0 66200 -379.57538 -379.57538 0.033294168 -0.0028248084 -0.050749871 0.15345718 -379.57538 0 66300 -379.57538 -379.57538 3.1088573e-05 0.0013030198 0.0005553047 -0.0017650588 -379.57538 0 66400 -379.57538 -379.57538 -3.4500344e-07 1.3102813e-06 -2.4302245e-06 8.4932934e-08 -379.57538 0 66500 -379.57538 -379.57538 2.6933212e-09 1.4015665e-08 -3.6188479e-08 3.0252777e-08 -379.57538 0 66600 -379.57538 -379.57538 -9.813386e-09 3.1074317e-10 -2.3264267e-08 -6.4866343e-09 -379.57538 0 66620 -379.57538 -379.57538 -9.8515582e-11 1.6490906e-10 -1.8610044e-09 1.4005486e-09 -379.57538 0 Loop time of 5.90897 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.575369671 -379.5753821 -379.5753821 Force two-norm initial, final = 0.0888097 3.08112e-12 Force max component initial, final = 0.0592844 1.64096e-12 Final line search alpha, max atom move = 1 1.64096e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1821 | 5.1821 | 5.1821 | 0.0 | 87.70 Neigh | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.69 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 2.84 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.01775 | 0.01775 | 0.01775 | 0.0 | 0.30 Other | | 0.5002 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 66620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66620 -379.56928 -379.56928 -36.371285 -66.688963 -40.19385 -2.2310429 -379.56928 0 66700 -379.56929 -379.56929 -0.016479749 -0.29619727 0.49065003 -0.24389201 -379.56929 0 66800 -379.56929 -379.56929 0.1192729 -0.11680965 -0.093853509 0.56848185 -379.56929 0 66900 -379.56929 -379.56929 0.17002727 0.20433022 0.20167022 0.10408136 -379.56929 0 67000 -379.56929 -379.56929 -0.012197134 -0.01722416 -0.011513545 -0.0078536981 -379.56929 0 67065 -379.56929 -379.56929 8.1599165e-05 0.00049317965 -4.9925655e-05 -0.0001984565 -379.56929 0 Loop time of 3.75477 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 = -379.569282024 -379.569292763 -379.569292763 Force two-norm initial, final = 0.0704297 8.2596e-07 Force max component initial, final = 0.0588049 4.34872e-07 Final line search alpha, max atom move = 1 4.34872e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1939 | 3.1939 | 3.1939 | 0.0 | 85.06 Neigh | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.57 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 3.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.03 Other | | 0.3966 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 67065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67065 -379.56353 -379.56353 -13.259273 -68.349782 40.349811 -11.777847 -379.56353 0 67100 -379.56354 -379.56354 3.9858622 6.1068269 2.0319427 3.8188171 -379.56354 0 67200 -379.56354 -379.56354 -1.2964078 -2.8708493 -1.6661866 0.6478126 -379.56354 0 67300 -379.56354 -379.56354 -0.23862304 -0.14567047 -0.079765033 -0.4904336 -379.56354 0 67400 -379.56354 -379.56354 0.00088338313 0.039865551 -0.042513035 0.0052976334 -379.56354 0 67500 -379.56354 -379.56354 -8.0677267e-05 -0.00013683421 3.8377153e-05 -0.00014357474 -379.56354 0 67550 -379.56354 -379.56354 -1.1878978e-06 -3.8091458e-05 4.3443576e-05 -8.9158111e-06 -379.56354 0 Loop time of 4.0614 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.563530904 -379.563544462 -379.563544462 Force two-norm initial, final = 0.0722634 5.21472e-08 Force max component initial, final = 0.0602677 3.83052e-08 Final line search alpha, max atom move = 1 3.83052e-08 Iterations, force evaluations = 485 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6371 | 3.6371 | 3.6371 | 0.0 | 89.55 Neigh | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 0.08 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 4.23 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.2477 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 67550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67550 -379.55816 -379.55816 -13.992932 -64.364688 37.681288 -15.295395 -379.55816 0 67600 -379.55817 -379.55817 -0.61604907 -0.25389486 -0.31890518 -1.2753472 -379.55817 0 67700 -379.55817 -379.55817 1.0546662 0.8224116 0.97589022 1.3656966 -379.55817 0 67800 -379.55817 -379.55817 -0.023737688 0.29283651 -0.027287386 -0.33676219 -379.55817 0 67900 -379.55817 -379.55817 -0.48731321 -0.46153706 0.64153765 -1.6419402 -379.55817 0 68000 -379.55817 -379.55817 -0.018782358 -0.018335686 0.0017848187 -0.039796206 -379.55817 0 68100 -379.55817 -379.55817 -0.00080547296 -0.00059933932 -0.0009404974 -0.00087658215 -379.55817 0 68200 -379.55817 -379.55817 -4.2426472e-05 0.00029196043 -0.00016844938 -0.00025079046 -379.55817 0 68275 -379.55817 -379.55817 2.635694e-07 -1.0002968e-06 -6.1657236e-07 2.4075773e-06 -379.55817 0 Loop time of 6.10864 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.558155878 -379.558168469 -379.558168469 Force two-norm initial, final = 0.0691467 3.07734e-09 Force max component initial, final = 0.0567533 2.12286e-09 Final line search alpha, max atom move = 1 2.12286e-09 Iterations, force evaluations = 725 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2879 | 5.2879 | 5.2879 | 0.0 | 86.56 Neigh | 0.077535 | 0.077535 | 0.077535 | 0.0 | 1.27 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 2.50 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.29 Other | | 0.5723 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 68275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68275 -379.5531 -379.5531 9.2070337 -51.754592 34.987284 44.388409 -379.5531 0 68300 -379.55311 -379.55311 7.6520863 13.193475 12.79233 -3.0295467 -379.55311 0 68400 -379.55311 -379.55311 0.12097554 0.15583925 0.014131878 0.1929555 -379.55311 0 68500 -379.55311 -379.55311 0.37737825 0.20170193 0.35152184 0.57891097 -379.55311 0 68600 -379.55311 -379.55311 0.19288481 0.010480333 0.29277788 0.2753962 -379.55311 0 68700 -379.55311 -379.55311 0.017070413 0.018829377 0.022956072 0.0094257895 -379.55311 0 68800 -379.55311 -379.55311 4.3607058e-05 0.00066249401 0.00022262958 -0.00075430242 -379.55311 0 68900 -379.55311 -379.55311 -2.6695283e-05 0.00015773541 -0.00010839951 -0.00012942174 -379.55311 0 68984 -379.55311 -379.55311 1.4637508e-07 -1.2307986e-05 8.7524369e-06 3.994674e-06 -379.55311 0 Loop time of 5.96503 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.553104626 -379.553112448 -379.553112448 Force two-norm initial, final = 0.0688544 1.52081e-08 Force max component initial, final = 0.045634 1.08528e-08 Final line search alpha, max atom move = 1 1.08528e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1932 | 5.1932 | 5.1932 | 0.0 | 87.06 Neigh | 0.044948 | 0.044948 | 0.044948 | 0.0 | 0.75 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 2.81 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.37 Other | | 0.5371 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 68984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68984 -379.54839 -379.54839 8.6193353 -47.698613 32.225626 41.330993 -379.54839 0 69000 -379.54839 -379.54839 2.4958065 -2.1973616 14.808413 -5.1236317 -379.54839 0 69100 -379.5484 -379.5484 -0.015315262 0.004476081 -0.00757251 -0.042849357 -379.5484 0 69200 -379.5484 -379.5484 -0.0011910736 0.0034988706 -0.001373133 -0.0056989585 -379.5484 0 69300 -379.5484 -379.5484 -0.0010430543 -0.0011759419 -0.00064597585 -0.0013072452 -379.5484 0 69332 -379.5484 -379.5484 -0.00011781124 -0.00018069377 -7.1466386e-05 -0.00010127356 -379.5484 0 Loop time of 2.95263 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.548388773 -379.54839554 -379.54839554 Force two-norm initial, final = 0.0636857 2.00694e-07 Force max component initial, final = 0.042058 1.5933e-07 Final line search alpha, max atom move = 1 1.5933e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5573 | 2.5573 | 2.5573 | 0.0 | 86.61 Neigh | 0.039177 | 0.039177 | 0.039177 | 0.0 | 1.33 Comm | 0.087763 | 0.087763 | 0.087763 | 0.0 | 2.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.02 Other | | 0.2675 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 69332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69332 -379.54402 -379.54402 8.0068611 -43.589786 29.446811 38.163558 -379.54402 0 69400 -379.54403 -379.54403 -0.35727467 0.35415639 -3.6291394 2.2031591 -379.54403 0 69500 -379.54403 -379.54403 -0.074604443 -0.10217024 0.16639448 -0.28803757 -379.54403 0 69600 -379.54403 -379.54403 0.1598352 0.12366028 0.21575618 0.14008913 -379.54403 0 69700 -379.54403 -379.54403 -2.1688362e-05 -0.0021497379 -0.0033430043 0.0054276771 -379.54403 0 69756 -379.54403 -379.54403 2.9187794e-06 1.5890037e-05 -1.1991662e-05 4.8579638e-06 -379.54403 0 Loop time of 3.57044 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.544024606 -379.544030368 -379.544030368 Force two-norm initial, final = 0.0584199 1.81775e-08 Force max component initial, final = 0.0384353 1.40114e-08 Final line search alpha, max atom move = 1 1.40114e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1779 | 3.1779 | 3.1779 | 0.0 | 89.01 Neigh | 0.040964 | 0.040964 | 0.040964 | 0.0 | 1.15 Comm | 0.091878 | 0.091878 | 0.091878 | 0.0 | 2.57 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.02 Other | | 0.2586 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 69756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69756 -379.54002 -379.54002 7.3722126 -39.432667 26.652903 34.896402 -379.54002 0 69800 -379.54003 -379.54003 -0.36822893 0.35305053 0.80968625 -2.2674236 -379.54003 0 69900 -379.54003 -379.54003 0.51078845 1.1945015 0.42579876 -0.087934923 -379.54003 0 70000 -379.54003 -379.54003 -0.0028771806 0.13543785 0.14775011 -0.2918195 -379.54003 0 70100 -379.54003 -379.54003 -0.0013502271 -0.0052172233 0.09363908 -0.092472538 -379.54003 0 70152 -379.54003 -379.54003 0.013742858 0.034999983 -0.0043464212 0.010575011 -379.54003 0 Loop time of 3.35187 on 1 procs for 396 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 = -379.540023581 -379.540028397 -379.540028397 Force two-norm initial, final = 0.053066 3.33066e-05 Force max component initial, final = 0.03477 3.08622e-05 Final line search alpha, max atom move = 1 3.08622e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9783 | 2.9783 | 2.9783 | 0.0 | 88.86 Neigh | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.69 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 3.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.03 Other | | 0.2224 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 70152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70152 -379.5364 -379.5364 6.7310008 -35.197814 23.841119 31.549697 -379.5364 0 70200 -379.5364 -379.5364 0.53565827 -0.0019278623 3.6328245 -2.0239218 -379.5364 0 70300 -379.5364 -379.5364 -0.04599479 -0.092958108 -0.13770809 0.092681832 -379.5364 0 70400 -379.5364 -379.5364 -0.00049264011 -0.00053265346 -0.00048554043 -0.00045972642 -379.5364 0 70419 -379.5364 -379.5364 -0.00026871651 -0.00089614759 0.00076487205 -0.00067487399 -379.5364 0 Loop time of 2.27708 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.536396006 -379.536399944 -379.536399944 Force two-norm initial, final = 0.0476163 1.20519e-06 Force max component initial, final = 0.031036 7.90205e-07 Final line search alpha, max atom move = 1 7.90205e-07 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2 | 2 | 2 | 0.0 | 87.83 Neigh | 0.042639 | 0.042639 | 0.042639 | 0.0 | 1.87 Comm | 0.047347 | 0.047347 | 0.047347 | 0.0 | 2.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.02 Other | | 0.1864 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25231 ave 25231 max 25231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25231 Ave neighs/atom = 217.509 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 : 70419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70419 -379.53321 -379.53321 -17.893816 -74.520921 21.027039 -0.18756746 -379.53321 0 70500 -379.53321 -379.53321 -1.4182177 -1.600893 -0.60120552 -2.0525547 -379.53321 0 70600 -379.53321 -379.53321 0.1043853 0.17970438 -0.031190438 0.16464195 -379.53321 0 70700 -379.53321 -379.53321 -0.17361089 -0.39391166 -0.024389394 -0.10253161 -379.53321 0 70800 -379.53321 -379.53321 0.0047068221 -0.067208169 0.1440524 -0.06272376 -379.53321 0 70900 -379.53321 -379.53321 8.7991565e-06 1.2927421e-05 1.7199407e-05 -3.7293587e-06 -379.53321 0 70991 -379.53321 -379.53321 2.253264e-09 2.8893826e-09 2.4805444e-09 1.389865e-09 -379.53321 0 Loop time of 4.78662 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.533207026 -379.533211916 -379.533211916 Force two-norm initial, final = 0.0688424 5.0272e-12 Force max component initial, final = 0.06571 2.54781e-12 Final line search alpha, max atom move = 1 2.54781e-12 Iterations, force evaluations = 572 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2868 | 4.2868 | 4.2868 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082614 | 0.082614 | 0.082614 | 0.0 | 1.73 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.017542 | 0.017542 | 0.017542 | 0.0 | 0.37 Other | | 0.3995 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70991 -379.53046 -379.53046 5.020875 -27.253816 18.209244 24.107197 -379.53046 0 71000 -379.53046 -379.53046 7.5646282 8.8806899 12.478239 1.3349557 -379.53046 0 71100 -379.53047 -379.53047 -0.0014401593 -0.1279108 0.26308135 -0.13949103 -379.53047 0 71200 -379.53047 -379.53047 0.043209419 -0.012683537 0.071258031 0.071053764 -379.53047 0 71300 -379.53047 -379.53047 -0.024988418 -0.05705811 0.017276675 -0.035183819 -379.53047 0 71342 -379.53047 -379.53047 0.0030519738 0.0031961482 0.0028427322 0.003117041 -379.53047 0 Loop time of 2.95849 on 1 procs for 351 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.530462687 -379.530465085 -379.530465085 Force two-norm initial, final = 0.0366195 7.22e-06 Force max component initial, final = 0.0240312 2.81826e-06 Final line search alpha, max atom move = 1 2.81826e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6168 | 2.6168 | 2.6168 | 0.0 | 88.45 Neigh | 0.037603 | 0.037603 | 0.037603 | 0.0 | 1.27 Comm | 0.051132 | 0.051132 | 0.051132 | 0.0 | 1.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.02 Other | | 0.2521 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 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 : 71342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71342 -379.52812 -379.52812 4.3171164 -22.952117 15.371708 20.531759 -379.52812 0 71400 -379.52812 -379.52812 -0.27302644 -0.10452078 -0.17385734 -0.5407012 -379.52812 0 71500 -379.52812 -379.52812 -0.097161457 -0.25273557 0.16420441 -0.20295321 -379.52812 0 71597 -379.52812 -379.52812 -0.0014541657 -0.0018791444 -0.0029832193 0.0004998665 -379.52812 0 Loop time of 2.14111 on 1 procs for 255 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 = -379.528116053 -379.52811783 -379.52811783 Force two-norm initial, final = 0.0309981 3.16868e-06 Force max component initial, final = 0.0202382 2.63047e-06 Final line search alpha, max atom move = 1 2.63047e-06 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8332 | 1.8332 | 1.8332 | 0.0 | 85.62 Neigh | 0.0033627 | 0.0033627 | 0.0033627 | 0.0 | 0.16 Comm | 0.098886 | 0.098886 | 0.098886 | 0.0 | 4.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.03 Other | | 0.205 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71597 -379.52617 -379.52617 3.5943633 -18.634902 12.51842 16.899572 -379.52617 0 71600 -379.52617 -379.52617 2.1545533 0.37351863 -0.84033297 6.9304741 -379.52617 0 71700 -379.52618 -379.52618 0.34568521 0.38637553 0.039982582 0.6106975 -379.52618 0 71800 -379.52618 -379.52618 0.076969554 0.24325873 0.067178952 -0.079529022 -379.52618 0 71900 -379.52618 -379.52618 -0.055527805 -0.046338034 -0.078450505 -0.041794875 -379.52618 0 72000 -379.52618 -379.52618 0.0006568819 -0.0096184684 0.011332189 0.00025692493 -379.52618 0 72100 -379.52618 -379.52618 9.3513607e-06 5.0797328e-06 9.7724353e-06 1.3201914e-05 -379.52618 0 72200 -379.52618 -379.52618 -3.22362e-09 -1.789984e-09 -1.709461e-09 -6.1714151e-09 -379.52618 0 72240 -379.52618 -379.52618 8.4717807e-09 -1.597856e-09 -2.7524203e-10 2.728844e-08 -379.52618 0 Loop time of 5.3916 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.526174764 -379.526176015 -379.526176015 Force two-norm initial, final = 0.0253351 2.70292e-11 Force max component initial, final = 0.0164315 2.40618e-11 Final line search alpha, max atom move = 1 2.40618e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7161 | 4.7161 | 4.7161 | 0.0 | 87.47 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 0.33 Comm | 0.23318 | 0.23318 | 0.23318 | 0.0 | 4.32 Output | 0.016627 | 0.016627 | 0.016627 | 0.0 | 0.31 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.03 Other | | 0.4062 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25263 ave 25263 max 25263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25263 Ave neighs/atom = 217.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72240 -379.52466 -379.52466 -20.940353 -22.920949 9.6683538 -49.568465 -379.52466 0 72300 -379.52466 -379.52466 2.6244416 9.3181994 4.9238787 -6.3687535 -379.52466 0 72400 -379.52467 -379.52467 0.063738319 0.72635186 -0.96440234 0.42926543 -379.52467 0 72500 -379.52467 -379.52467 0.033119139 -0.048380397 0.079557133 0.06818068 -379.52467 0 72547 -379.52467 -379.52467 -0.098601907 -0.11130521 -0.12018801 -0.064312509 -379.52467 0 Loop time of 2.63203 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.524657528 -379.52466578 -379.52466578 Force two-norm initial, final = 0.0494969 0.000155416 Force max component initial, final = 0.0437076 0.000105974 Final line search alpha, max atom move = 1 0.000105974 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2405 | 2.2405 | 2.2405 | 0.0 | 85.12 Neigh | 0.059071 | 0.059071 | 0.059071 | 0.0 | 2.24 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 4.50 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.02 Other | | 0.2132 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 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 : 72547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72547 -379.52363 -379.52363 -21.985572 -18.575886 6.7071433 -54.087973 -379.52363 0 72600 -379.52364 -379.52364 -4.3441797 -2.432056 -5.5536245 -5.0468585 -379.52364 0 72700 -379.52364 -379.52364 -0.35714092 0.52488154 -0.2896561 -1.3066482 -379.52364 0 72800 -379.52364 -379.52364 0.57552807 0.28058073 0.83276635 0.61323712 -379.52364 0 72900 -379.52364 -379.52364 -0.25487344 0.99912902 -2.6345436 0.87079426 -379.52364 0 73000 -379.52364 -379.52364 0.00071126979 0.00035853332 0.00076125461 0.0010140214 -379.52364 0 73100 -379.52364 -379.52364 1.986412e-05 -2.5909779e-05 7.5503213e-05 9.998926e-06 -379.52364 0 73200 -379.52364 -379.52364 1.619399e-06 -9.8793952e-06 5.541109e-06 9.1964832e-06 -379.52364 0 73300 -379.52364 -379.52364 -1.1909521e-08 7.8467089e-08 -9.0442872e-08 -2.375278e-08 -379.52364 0 73400 -379.52364 -379.52364 1.3661136e-09 5.0023663e-10 2.1232754e-09 1.4748288e-09 -379.52364 0 73418 -379.52364 -379.52364 4.2505738e-09 6.6460922e-09 9.7228437e-10 5.1333448e-09 -379.52364 0 Loop time of 7.37416 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 = -379.523629038 -379.523637552 -379.523637552 Force two-norm initial, final = 0.0516163 8.08241e-12 Force max component initial, final = 0.047692 5.86013e-12 Final line search alpha, max atom move = 1 5.86013e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3066 | 6.3066 | 6.3066 | 0.0 | 85.52 Neigh | 0.15111 | 0.15111 | 0.15111 | 0.0 | 2.05 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 2.40 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.01818 | 0.01818 | 0.01818 | 0.0 | 0.25 Other | | 0.7207 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73418 -379.52303 -379.52303 1.10388 -5.5159655 3.9766176 4.850988 -379.52303 0 73500 -379.52303 -379.52303 0.21143265 0.52941435 0.30033413 -0.19545052 -379.52303 0 73600 -379.52303 -379.52303 0.097712946 0.08296696 0.26294433 -0.052772456 -379.52303 0 73700 -379.52303 -379.52303 0.003617724 0.0017296826 0.00051203276 0.0086114565 -379.52303 0 73800 -379.52303 -379.52303 2.7693327e-06 8.049778e-05 6.9750233e-05 -0.00014194002 -379.52303 0 73843 -379.52303 -379.52303 -1.3306008e-08 -2.1686545e-08 -4.8524383e-09 -1.3379041e-08 -379.52303 0 Loop time of 3.54407 on 1 procs for 425 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 = -379.523028433 -379.523028696 -379.523028696 Force two-norm initial, final = 0.00778382 2.8307e-10 Force max component initial, final = 0.00486362 6.22646e-11 Final line search alpha, max atom move = 1 6.22646e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 3.38 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.3729 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73843 -379.5229 -379.5229 -23.59994 -44.673737 1.1074435 -27.233528 -379.5229 0 73900 -379.5229 -379.5229 -1.1854619 -1.5788316 -1.7053079 -0.27224612 -379.5229 0 74000 -379.5229 -379.5229 0.04717288 -0.078531572 -0.062493567 0.28254378 -379.5229 0 74100 -379.5229 -379.5229 0.011356056 -0.0060965296 0.0017572001 0.038407498 -379.5229 0 74122 -379.5229 -379.5229 -0.02312377 -0.038446694 -0.032527072 0.0016024568 -379.5229 0 Loop time of 2.35656 on 1 procs for 279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522901681 -379.522904479 -379.522904479 Force two-norm initial, final = 0.0464463 4.97498e-05 Force max component initial, final = 0.0393904 3.38999e-05 Final line search alpha, max atom move = 1 3.38999e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1395 | 2.1395 | 2.1395 | 0.0 | 90.79 Neigh | 0.021319 | 0.021319 | 0.021319 | 0.0 | 0.90 Comm | 0.031263 | 0.031263 | 0.031263 | 0.0 | 1.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.03 Other | | 0.1638 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 74122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74122 -379.52329 -379.52329 22.891658 45.838925 -1.791429 24.627477 -379.52329 0 74200 -379.52329 -379.52329 0.82601842 1.2233124 0.43589985 0.81884297 -379.52329 0 74300 -379.52329 -379.52329 0.041843666 0.022054973 -0.08540527 0.18888129 -379.52329 0 74400 -379.52329 -379.52329 0.18182323 -0.0099263356 0.26163237 0.29376364 -379.52329 0 74500 -379.52329 -379.52329 -0.01320039 -0.034929067 -0.024211547 0.019539444 -379.52329 0 74600 -379.52329 -379.52329 -0.00044034686 0.0015233951 -0.0015797982 -0.0012646376 -379.52329 0 74696 -379.52329 -379.52329 -4.0013096e-06 1.7241251e-05 3.0290618e-08 -2.9275471e-05 -379.52329 0 Loop time of 4.79668 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523285987 -379.5232886 -379.5232886 Force two-norm initial, final = 0.0462014 3.28367e-08 Force max component initial, final = 0.0404171 2.5813e-08 Final line search alpha, max atom move = 1 2.5813e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1319 | 4.1319 | 4.1319 | 0.0 | 86.14 Neigh | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.38 Comm | 0.14811 | 0.14811 | 0.14811 | 0.0 | 3.09 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.36 Other | | 0.4809 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 74696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74696 -379.52415 -379.52415 -1.796249 6.5987353 -4.6208135 -7.3666687 -379.52415 0 74700 -379.52415 -379.52415 1.5098614 1.0712806 0.66001067 2.798293 -379.52415 0 74800 -379.52415 -379.52415 0.23352052 0.23750719 0.68817365 -0.22511927 -379.52415 0 74900 -379.52415 -379.52415 -0.24375864 -0.11303327 -0.30453284 -0.31370981 -379.52415 0 75000 -379.52415 -379.52415 -2.228379e-05 -0.00026445393 -0.00015120498 0.00034880754 -379.52415 0 75057 -379.52415 -379.52415 -7.5253824e-05 -6.6697405e-05 -8.4538894e-05 -7.4525173e-05 -379.52415 0 Loop time of 3.03014 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.524153813 -379.524154136 -379.524154136 Force two-norm initial, final = 0.01 1.29988e-07 Force max component initial, final = 0.00649545 7.45409e-08 Final line search alpha, max atom move = 1 7.45409e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6502 | 2.6502 | 2.6502 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 3.32 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.03 Other | | 0.2784 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25268 ave 25268 max 25268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25268 Ave neighs/atom = 217.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75057 -379.52546 -379.52546 21.173042 19.61673 -7.4860685 51.388465 -379.52546 0 75100 -379.52546 -379.52546 -3.5656547 -2.2326003 -4.687391 -3.7769727 -379.52546 0 75200 -379.52546 -379.52546 -0.29208063 -0.77961337 -0.60251127 0.50588275 -379.52546 0 75300 -379.52546 -379.52546 -0.099528765 -0.089977391 0.010788017 -0.21939692 -379.52546 0 75400 -379.52546 -379.52546 -0.015174096 -0.029923537 0.017314235 -0.032912986 -379.52546 0 75500 -379.52546 -379.52546 4.2799818e-05 4.4394935e-05 4.258169e-05 4.1422829e-05 -379.52546 0 75600 -379.52546 -379.52546 7.715417e-08 1.1046904e-07 1.1006797e-07 1.0925498e-08 -379.52546 0 75643 -379.52546 -379.52546 3.8457593e-08 5.3797562e-08 8.2211105e-08 -2.0635889e-08 -379.52546 0 Loop time of 4.96248 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 = -379.525455067 -379.525463276 -379.525463276 Force two-norm initial, final = 0.0498379 9.1434e-11 Force max component initial, final = 0.0453109 7.24902e-11 Final line search alpha, max atom move = 1 7.24902e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3046 | 4.3046 | 4.3046 | 0.0 | 86.74 Neigh | 0.055562 | 0.055562 | 0.055562 | 0.0 | 1.12 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 2.36 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.03 Other | | 0.4837 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25268 ave 25268 max 25268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25268 Ave neighs/atom = 217.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75643 -379.52725 -379.52725 20.210802 24.060477 -10.324983 46.896913 -379.52725 0 75700 -379.52726 -379.52726 -2.2750696 -1.8534852 -2.0667389 -2.9049847 -379.52726 0 75800 -379.52726 -379.52726 1.4817653 1.4984489 1.4931395 1.4537076 -379.52726 0 75900 -379.52726 -379.52726 1.2675759 1.2413873 0.72257809 1.8387624 -379.52726 0 76000 -379.52726 -379.52726 0.012144488 0.089927842 -0.049745118 -0.0037492592 -379.52726 0 76100 -379.52726 -379.52726 0.010567851 0.015442789 0.0075602906 0.0087004732 -379.52726 0 76129 -379.52726 -379.52726 -0.0030239628 -0.006395465 0.0025798151 -0.0052562385 -379.52726 0 Loop time of 4.10058 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.527250692 -379.527258726 -379.527258726 Force two-norm initial, final = 0.0479715 7.83319e-06 Force max component initial, final = 0.0413512 5.63921e-06 Final line search alpha, max atom move = 1 5.63921e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4483 | 3.4483 | 3.4483 | 0.0 | 84.09 Neigh | 0.055654 | 0.055654 | 0.055654 | 0.0 | 1.36 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 4.70 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.42 Other | | 0.3863 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25271 ave 25271 max 25271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25271 Ave neighs/atom = 217.853 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 : 76129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76129 -379.52945 -379.52945 -4.282941 19.685623 -13.14962 -19.384825 -379.52945 0 76200 -379.52946 -379.52946 -0.0051955751 -0.033596878 -0.0069623489 0.024972501 -379.52946 0 76300 -379.52946 -379.52946 0.0037993088 0.004173272 0.0036432493 0.003581405 -379.52946 0 76400 -379.52946 -379.52946 3.9664898e-05 0.00012647178 1.6867731e-05 -2.4344812e-05 -379.52946 0 76500 -379.52946 -379.52946 7.0531778e-08 -6.0645581e-05 6.6667986e-05 -5.8108104e-06 -379.52946 0 76519 -379.52946 -379.52946 1.2114826e-05 9.9357272e-06 1.5481164e-05 1.0927586e-05 -379.52946 0 Loop time of 3.26294 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.529453647 -379.529455074 -379.529455074 Force two-norm initial, final = 0.0275458 1.90937e-08 Force max component initial, final = 0.017358 1.36507e-08 Final line search alpha, max atom move = 1 1.36507e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8555 | 2.8555 | 2.8555 | 0.0 | 87.51 Neigh | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.05 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 3.63 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.03 Other | | 0.2864 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76519 -379.53205 -379.53205 -4.9946232 24.003034 -15.993233 -22.993671 -379.53205 0 76600 -379.53206 -379.53206 0.086943545 0.56668673 0.0024587337 -0.30831483 -379.53206 0 76700 -379.53206 -379.53206 0.0045771673 -0.016329891 0.017199367 0.012862026 -379.53206 0 76735 -379.53206 -379.53206 -0.00044332171 -0.00048123104 -0.00033494845 -0.00051378562 -379.53206 0 Loop time of 1.80685 on 1 procs for 216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.532054054 -379.532056042 -379.532056042 Force two-norm initial, final = 0.033184 1.08702e-06 Force max component initial, final = 0.0211649 4.53037e-07 Final line search alpha, max atom move = 1 4.53037e-07 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5653 | 1.5653 | 1.5653 | 0.0 | 86.63 Neigh | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.09 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 6.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.03 Other | | 0.1302 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25255 ave 25255 max 25255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25255 Ave neighs/atom = 217.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76735 -379.53505 -379.53505 -5.6976864 28.287604 -18.826335 -26.554328 -379.53505 0 76800 -379.53506 -379.53506 1.2178339 0.95916472 1.4225672 1.2717698 -379.53506 0 76900 -379.53506 -379.53506 -0.60115997 -0.61830065 -0.73419814 -0.45098112 -379.53506 0 77000 -379.53506 -379.53506 -0.25103696 -0.31740525 -0.28807281 -0.14763281 -379.53506 0 77100 -379.53506 -379.53506 0.0037038022 0.0024934774 0.0044090029 0.0042089262 -379.53506 0 77200 -379.53506 -379.53506 0.00092336364 0.0010585995 0.00083356565 0.00087792574 -379.53506 0 77206 -379.53506 -379.53506 -1.784276e-05 0.00035155699 -0.00044787996 4.279469e-05 -379.53506 0 Loop time of 3.93867 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.535052951 -379.535055594 -379.535055594 Force two-norm initial, final = 0.0387785 5.41615e-07 Force max component initial, final = 0.0249427 3.94922e-07 Final line search alpha, max atom move = 1 3.94922e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4644 | 3.4644 | 3.4644 | 0.0 | 87.96 Neigh | 0.0034018 | 0.0034018 | 0.0034018 | 0.0 | 0.09 Comm | 0.15503 | 0.15503 | 0.15503 | 0.0 | 3.94 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.017224 | 0.017224 | 0.017224 | 0.0 | 0.44 Other | | 0.2984 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77206 -379.53849 -379.53849 17.226645 75.661294 -21.649394 -2.3319647 -379.53849 0 77300 -379.5385 -379.5385 0.81320505 2.005846 0.40116005 0.03260907 -379.5385 0 77400 -379.5385 -379.5385 0.00056091481 0.0009761653 -0.0030424583 0.0037490374 -379.5385 0 77500 -379.5385 -379.5385 2.5186972e-05 -0.00012236564 2.8910334e-05 0.00016901623 -379.5385 0 77600 -379.5385 -379.5385 -1.7571083e-06 -4.7834885e-06 1.3007688e-06 -1.7886052e-06 -379.5385 0 77700 -379.5385 -379.5385 -8.3399792e-09 -1.4199811e-08 3.6750436e-09 -1.449517e-08 -379.5385 0 77744 -379.5385 -379.5385 -1.0459667e-09 -4.7589724e-10 -1.3618901e-09 -1.3001128e-09 -379.5385 0 Loop time of 4.53161 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.538493135 -379.538498127 -379.538498127 Force two-norm initial, final = 0.0700028 2.59847e-12 Force max component initial, final = 0.0667144 1.20088e-12 Final line search alpha, max atom move = 1 1.20088e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0322 | 4.0322 | 4.0322 | 0.0 | 88.98 Neigh | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.04 Comm | 0.17082 | 0.17082 | 0.17082 | 0.0 | 3.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.03 Other | | 0.3254 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25239 ave 25239 max 25239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25239 Ave neighs/atom = 217.578 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 : 77744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77744 -379.54237 -379.54237 -7.3829695 36.231366 -24.442756 -33.937519 -379.54237 0 77800 -379.54238 -379.54238 -0.22202681 -0.23735023 -0.37372255 -0.05500766 -379.54238 0 77900 -379.54238 -379.54238 -0.013939655 -0.011058642 -0.0067138868 -0.024046436 -379.54238 0 77988 -379.54238 -379.54238 -0.0031514674 -0.0044746542 -0.001367194 -0.0036125539 -379.54238 0 Loop time of 2.06665 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.542372451 -379.542376701 -379.542376701 Force two-norm initial, final = 0.0497376 5.23176e-06 Force max component initial, final = 0.0319474 3.94549e-06 Final line search alpha, max atom move = 1 3.94549e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8051 | 1.8051 | 1.8051 | 0.0 | 87.34 Neigh | 0.01967 | 0.01967 | 0.01967 | 0.0 | 0.95 Comm | 0.08226 | 0.08226 | 0.08226 | 0.0 | 3.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.03 Other | | 0.159 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77988 -379.54662 -379.54662 -8.0349319 40.407248 -27.240523 -37.27152 -379.54662 0 78000 -379.54663 -379.54663 -9.2197124 -3.3395543 -0.90823626 -23.411347 -379.54663 0 78100 -379.54663 -379.54663 -0.10457153 -0.061170382 -0.3931164 0.14057219 -379.54663 0 78200 -379.54663 -379.54663 -0.15431442 -0.27045264 -0.095317808 -0.097172805 -379.54663 0 78291 -379.54663 -379.54663 -0.023888783 -0.0021498027 -0.0060068561 -0.063509689 -379.54663 0 Loop time of 2.54922 on 1 procs for 303 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 = -379.546622111 -379.546627266 -379.546627266 Force two-norm initial, final = 0.0551331 6.6949e-05 Force max component initial, final = 0.0356293 5.60005e-05 Final line search alpha, max atom move = 1 5.60005e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2997 | 2.2997 | 2.2997 | 0.0 | 90.21 Neigh | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 0.13 Comm | 0.069098 | 0.069098 | 0.069098 | 0.0 | 2.71 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.016949 | 0.016949 | 0.016949 | 0.0 | 0.66 Other | | 0.1599 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78291 -379.55123 -379.55123 -8.683702 44.545138 -30.027073 -40.569172 -379.55123 0 78300 -379.55124 -379.55124 8.0007821 14.088174 -4.6125817 14.526754 -379.55124 0 78400 -379.55124 -379.55124 0.085682163 0.25461914 -0.0024316774 0.0048590282 -379.55124 0 78500 -379.55124 -379.55124 0.0030295588 0.004926139 0.001805004 0.0023575336 -379.55124 0 78600 -379.55124 -379.55124 0.00012613714 0.00016676225 9.9198756e-05 0.00011245041 -379.55124 0 78700 -379.55124 -379.55124 2.552513e-07 3.546617e-06 -4.4787263e-06 1.6978632e-06 -379.55124 0 78760 -379.55124 -379.55124 -2.7463392e-09 -3.7492073e-09 -4.9872201e-09 4.9740977e-10 -379.55124 0 Loop time of 3.95416 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.551233196 -379.551239321 -379.551239321 Force two-norm initial, final = 0.0604831 6.94181e-12 Force max component initial, final = 0.0392777 4.39751e-12 Final line search alpha, max atom move = 1 4.39751e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4916 | 3.4916 | 3.4916 | 0.0 | 88.30 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.50 Comm | 0.1227 | 0.1227 | 0.1227 | 0.0 | 3.10 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.54 Other | | 0.2986 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25247 ave 25247 max 25247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25247 Ave neighs/atom = 217.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78760 -379.55619 -379.55619 -9.2648514 48.633129 -32.786757 -43.640926 -379.55619 0 78800 -379.5562 -379.5562 1.4510848 3.450471 0.87235421 0.030429057 -379.5562 0 78900 -379.5562 -379.5562 -0.41373179 -1.4438179 0.2890565 -0.086433971 -379.5562 0 79000 -379.5562 -379.5562 -0.00054979724 0.10029751 0.13716494 -0.23911184 -379.5562 0 79100 -379.5562 -379.5562 0.088795152 0.16730368 -0.01628754 0.11536932 -379.5562 0 79200 -379.5562 -379.5562 -8.1883536e-05 -0.002059429 0.0023020527 -0.00048827429 -379.5562 0 79294 -379.5562 -379.5562 -3.9669667e-06 -6.7385113e-06 -2.9201549e-06 -2.242234e-06 -379.5562 0 Loop time of 4.51121 on 1 procs for 534 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 = -379.556194055 -379.55620121 -379.55620121 Force two-norm initial, final = 0.0656706 6.87174e-09 Force max component initial, final = 0.042882 5.94146e-09 Final line search alpha, max atom move = 1 5.94146e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8882 | 3.8882 | 3.8882 | 0.0 | 86.19 Neigh | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.40 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 2.45 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.03 Other | | 0.4932 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79294 -379.56149 -379.56149 -9.8446844 52.664288 -35.534487 -46.663854 -379.56149 0 79300 -379.5615 -379.5615 -3.8281735 -7.3476556 -1.6125068 -2.524358 -379.5615 0 79400 -379.5615 -379.5615 0.15345834 0.016858383 -0.044439725 0.48795637 -379.5615 0 79500 -379.5615 -379.5615 -0.065702298 -0.035717513 -0.01361781 -0.14777157 -379.5615 0 79600 -379.5615 -379.5615 0.0008272353 0.00076420552 0.00024151156 0.0014759888 -379.5615 0 79700 -379.5615 -379.5615 -1.0545176e-08 -4.3225926e-06 -3.0523347e-06 7.3432918e-06 -379.5615 0 79748 -379.5615 -379.5615 -4.2163915e-08 -6.2468569e-08 -2.712909e-08 -3.6894085e-08 -379.5615 0 Loop time of 3.842 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.561491883 -379.561500114 -379.561500114 Force two-norm initial, final = 0.0707943 7.79803e-11 Force max component initial, final = 0.0464361 5.50791e-11 Final line search alpha, max atom move = 1 5.50791e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.396 | 3.396 | 3.396 | 0.0 | 88.39 Neigh | 0.037776 | 0.037776 | 0.037776 | 0.0 | 0.98 Comm | 0.077397 | 0.077397 | 0.077397 | 0.0 | 2.01 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.03 Other | | 0.3296 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 79748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79748 -379.56713 -379.56713 13.325995 65.360717 -38.262401 12.879667 -379.56713 0 79800 -379.56714 -379.56714 1.4235058 3.3916656 1.4673906 -0.58853897 -379.56714 0 79900 -379.56714 -379.56714 -0.71354959 1.6614173 -0.87366079 -2.9284053 -379.56714 0 80000 -379.56714 -379.56714 -0.92333923 -1.1111695 -0.49672661 -1.1621215 -379.56714 0 80100 -379.56714 -379.56714 -0.13893078 -0.020352066 0.076952348 -0.47339263 -379.56714 0 80200 -379.56714 -379.56714 0.024231138 -0.12357038 0.31947079 -0.12320699 -379.56714 0 80300 -379.56714 -379.56714 -0.04637755 -0.22175668 0.11352329 -0.030899259 -379.56714 0 80400 -379.56714 -379.56714 -0.024953727 0.010131944 -0.064999206 -0.019993919 -379.56714 0 80402 -379.56714 -379.56714 0.0055138859 -0.012702335 0.016358013 0.01288598 -379.56714 0 Loop time of 5.51952 on 1 procs for 654 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567126826 -379.567139491 -379.567139491 Force two-norm initial, final = 0.0697798 2.66194e-05 Force max component initial, final = 0.0576306 1.44239e-05 Final line search alpha, max atom move = 1 1.44239e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8981 | 4.8981 | 4.8981 | 0.0 | 88.74 Neigh | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.39 Comm | 0.16532 | 0.16532 | 0.16532 | 0.0 | 3.00 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.03 Other | | 0.4329 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 80402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80402 -379.57314 -379.57314 12.592157 69.298013 -40.898938 9.3773945 -379.57314 0 80500 -379.57315 -379.57315 1.6965837 2.3545469 1.8222438 0.91296049 -379.57315 0 80600 -379.57315 -379.57315 0.065964406 -1.4189309 0.065607863 1.5512163 -379.57315 0 80700 -379.57315 -379.57315 0.19382345 0.35540142 0.1187641 0.10730483 -379.57315 0 80800 -379.57315 -379.57315 0.0060305751 0.0046945106 0.060236366 -0.046839152 -379.57315 0 80900 -379.57315 -379.57315 1.0280738e-05 9.6909053e-05 3.5778118e-05 -0.00010184496 -379.57315 0 80997 -379.57315 -379.57315 -1.2414604e-07 -1.6263116e-07 -2.6944261e-07 5.963566e-08 -379.57315 0 Loop time of 5.04728 on 1 procs for 595 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 = -379.57313941 -379.57315308 -379.57315308 Force two-norm initial, final = 0.0729595 1.02248e-09 Force max component initial, final = 0.0611028 2.37587e-10 Final line search alpha, max atom move = 1 2.37587e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3002 | 4.3002 | 4.3002 | 0.0 | 85.20 Neigh | 0.057324 | 0.057324 | 0.057324 | 0.0 | 1.14 Comm | 0.24777 | 0.24777 | 0.24777 | 0.0 | 4.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.03 Other | | 0.4404 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 80997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80997 -379.57944 -379.57944 -11.683001 64.31196 -43.540688 -55.820274 -379.57944 0 81000 -379.57945 -379.57945 4.7990834 5.3950981 33.090277 -24.088125 -379.57945 0 81100 -379.57945 -379.57945 -0.62098088 -1.9762173 0.92480604 -0.8115314 -379.57945 0 81200 -379.57946 -379.57946 -0.079795023 0.27783019 -0.43995372 -0.077261535 -379.57946 0 81300 -379.57946 -379.57946 0.094082916 0.17472545 0.049953134 0.057570166 -379.57946 0 81380 -379.57946 -379.57946 0.00022356862 -0.0012732983 -0.0032202922 0.0051642964 -379.57946 0 Loop time of 3.27413 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.579443361 -379.579455089 -379.579455089 Force two-norm initial, final = 0.0858286 1.04944e-05 Force max component initial, final = 0.0567069 4.55366e-06 Final line search alpha, max atom move = 1 4.55366e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8173 | 2.8173 | 2.8173 | 0.0 | 86.05 Neigh | 0.042769 | 0.042769 | 0.042769 | 0.0 | 1.31 Comm | 0.17171 | 0.17171 | 0.17171 | 0.0 | 5.24 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.03 Other | | 0.2414 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25227 ave 25227 max 25227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25227 Ave neighs/atom = 217.474 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 : 81380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81380 -379.58603 -379.58603 -35.934668 3.7445621 -46.193704 -65.354862 -379.58603 0 81400 -379.58604 -379.58604 4.1716066 4.2254316 3.8914694 4.3979189 -379.58604 0 81500 -379.58604 -379.58604 -0.074713999 -0.7737339 0.20793823 0.34165367 -379.58604 0 81600 -379.58604 -379.58604 0.043571823 0.01486599 0.068713099 0.047136378 -379.58604 0 81700 -379.58604 -379.58604 0.00091882333 0.0061185896 -0.0014680044 -0.0018941152 -379.58604 0 81800 -379.58604 -379.58604 0.000193246 0.0001653061 0.0002252336 0.0001891983 -379.58604 0 81900 -379.58604 -379.58604 -1.524891e-08 -2.0293272e-09 2.9464991e-08 -7.3182395e-08 -379.58604 0 81939 -379.58604 -379.58604 2.1304495e-08 -3.0699856e-08 6.2466324e-08 3.2147017e-08 -379.58604 0 Loop time of 4.7742 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.586027006 -379.586042183 -379.586042183 Force two-norm initial, final = 0.0731612 7.06186e-11 Force max component initial, final = 0.057626 5.50782e-11 Final line search alpha, max atom move = 1 5.50782e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.18 | 4.18 | 4.18 | 0.0 | 87.55 Neigh | 0.062434 | 0.062434 | 0.062434 | 0.0 | 1.31 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 3.80 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.03 Other | | 0.349 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25219 ave 25219 max 25219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25219 Ave neighs/atom = 217.405 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 : 81939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81939 -379.59302 -379.59302 34.494853 74.23471 34.395471 -5.1456237 -379.59302 0 82000 -379.59303 -379.59303 0.0077037762 -1.0119231 1.1940058 -0.15897143 -379.59303 0 82100 -379.59303 -379.59303 0.86520814 -0.57365395 1.7628163 1.406462 -379.59303 0 82200 -379.59303 -379.59303 0.34406449 0.46960572 0.27743378 0.28515395 -379.59303 0 82300 -379.59303 -379.59303 0.053760679 0.055264353 0.046745314 0.059272371 -379.59303 0 82400 -379.59303 -379.59303 -0.00045125541 0.010615013 -0.0025378658 -0.0094309139 -379.59303 0 82401 -379.59303 -379.59303 -0.00029133335 -0.00037989951 -0.00029156825 -0.00020253228 -379.59303 0 Loop time of 3.90985 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.593015089 -379.593027005 -379.593027005 Force two-norm initial, final = 0.0742316 1.56462e-06 Force max component initial, final = 0.0654539 4.24565e-07 Final line search alpha, max atom move = 1 4.24565e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3203 | 3.3203 | 3.3203 | 0.0 | 84.92 Neigh | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.97 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 3.55 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.03 Other | | 0.4117 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 82401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82401 -379.60024 -379.60024 -13.464233 74.206569 -51.625462 -62.973804 -379.60024 0 82500 -379.60026 -379.60026 2.0882637 2.1741685 0.94943201 3.1411907 -379.60026 0 82600 -379.60026 -379.60026 -0.066360582 0.014604472 -0.08030543 -0.13338079 -379.60026 0 82700 -379.60026 -379.60026 -0.0045101687 -0.033981573 -0.012437288 0.032888355 -379.60026 0 82733 -379.60026 -379.60026 -0.023685385 -0.0028938184 -0.029425033 -0.038737305 -379.60026 0 Loop time of 2.86471 on 1 procs for 332 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 = -379.600240876 -379.600256082 -379.600256082 Force two-norm initial, final = 0.0988137 4.34822e-05 Force max component initial, final = 0.0654307 3.41566e-05 Final line search alpha, max atom move = 1 3.41566e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4652 | 2.4652 | 2.4652 | 0.0 | 86.05 Neigh | 0.081887 | 0.081887 | 0.081887 | 0.0 | 2.86 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 3.63 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.02 Other | | 0.2127 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 82733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82733 -379.60768 -379.60768 -13.835234 77.675441 -54.215001 -64.966143 -379.60768 0 82800 -379.6077 -379.6077 0.033094785 -0.075861028 0.085672971 0.089472412 -379.6077 0 82900 -379.6077 -379.6077 -0.069279226 0.13764053 -0.53220085 0.18672263 -379.6077 0 83000 -379.6077 -379.6077 -0.017956406 0.024795525 -0.032834869 -0.045829876 -379.6077 0 83063 -379.6077 -379.6077 -0.0052780132 -0.056708407 -0.0026702103 0.043544578 -379.6077 0 Loop time of 2.85559 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.607684704 -379.607700999 -379.607700999 Force two-norm initial, final = 0.102991 6.63969e-05 Force max component initial, final = 0.0684886 4.99989e-05 Final line search alpha, max atom move = 1 4.99989e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5114 | 2.5114 | 2.5114 | 0.0 | 87.95 Neigh | 0.083793 | 0.083793 | 0.083793 | 0.0 | 2.93 Comm | 0.067615 | 0.067615 | 0.067615 | 0.0 | 2.37 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.02 Other | | 0.192 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 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 : 83063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83063 -379.6154 -379.6154 -38.12766 16.123742 -56.713723 -73.792998 -379.6154 0 83100 -379.61542 -379.61542 -2.3205644 -3.8660338 -18.879577 15.783918 -379.61542 0 83200 -379.61542 -379.61542 -0.075118349 -0.10197584 -0.2321023 0.10872309 -379.61542 0 83300 -379.61542 -379.61542 0.0017819605 0.00066338286 -0.023065091 0.02774759 -379.61542 0 83305 -379.61542 -379.61542 0.019854075 0.1302711 -0.0060731914 -0.06463568 -379.61542 0 Loop time of 2.1529 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.615399802 -379.615419136 -379.615419136 Force two-norm initial, final = 0.0859828 0.000142873 Force max component initial, final = 0.0650647 0.000114858 Final line search alpha, max atom move = 1 0.000114858 Iterations, force evaluations = 242 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7406 | 1.7406 | 1.7406 | 0.0 | 80.85 Neigh | 0.13257 | 0.13257 | 0.13257 | 0.0 | 6.16 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 2.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.02 Other | | 0.2159 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 83305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83305 -379.62334 -379.62334 -14.768538 83.396276 -59.227978 -68.473911 -379.62334 0 83400 -379.62336 -379.62336 -0.14334387 0.8785453 -0.34312509 -0.9654518 -379.62336 0 83500 -379.62336 -379.62336 -0.19132243 -0.12629618 -0.13437951 -0.31329161 -379.62336 0 83600 -379.62336 -379.62336 -0.22820643 -0.26858007 -0.24133889 -0.17470033 -379.62336 0 83700 -379.62336 -379.62336 0.0041914299 0.0047232851 0.029901008 -0.022050004 -379.62336 0 83800 -379.62336 -379.62336 1.7710596e-07 1.5961839e-07 -2.1835428e-07 5.9005378e-07 -379.62336 0 83816 -379.62336 -379.62336 2.8820141e-07 -6.0186158e-06 1.4040196e-06 5.4792004e-06 -379.62336 0 Loop time of 4.34635 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 = -379.623344356 -379.623362803 -379.623362803 Force two-norm initial, final = 0.110328 7.6418e-09 Force max component initial, final = 0.0735299 5.30629e-09 Final line search alpha, max atom move = 1 5.30629e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7669 | 3.7669 | 3.7669 | 0.0 | 86.67 Neigh | 0.094885 | 0.094885 | 0.094885 | 0.0 | 2.18 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 3.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.03 Other | | 0.3414 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 83816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83816 -379.63143 -379.63143 -15.007518 86.412158 -61.672591 -69.76212 -379.63143 0 83900 -379.63145 -379.63145 0.10866813 0.71119198 -0.88559586 0.50040827 -379.63145 0 84000 -379.63145 -379.63145 0.023258435 0.026228587 0.0281759 0.015370819 -379.63145 0 84097 -379.63145 -379.63145 6.3680054e-05 0.00049916858 0.00065482681 -0.00096295523 -379.63145 0 Loop time of 2.45845 on 1 procs for 281 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 = -379.631434827 -379.631454074 -379.631454074 Force two-norm initial, final = 0.113818 1.12662e-06 Force max component initial, final = 0.0761881 8.49033e-07 Final line search alpha, max atom move = 1 8.49033e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0721 | 2.0721 | 2.0721 | 0.0 | 84.28 Neigh | 0.046784 | 0.046784 | 0.046784 | 0.0 | 1.90 Comm | 0.097062 | 0.097062 | 0.097062 | 0.0 | 3.95 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.03 Other | | 0.2418 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 84097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84097 -379.63965 -379.63965 -15.176914 89.442257 -64.079244 -70.893755 -379.63965 0 84100 -379.63965 -379.63965 6.1894174 2.8652929 44.662429 -28.959469 -379.63965 0 84200 -379.63967 -379.63967 0.068563176 0.79231123 -0.24838945 -0.33823225 -379.63967 0 84300 -379.63967 -379.63967 -0.00020002836 0.00059464179 -0.0030755299 0.001880803 -379.63967 0 84400 -379.63967 -379.63967 -0.0010607629 -0.0014678881 -0.0010370094 -0.0006773913 -379.63967 0 84500 -379.63967 -379.63967 3.1832545e-07 7.1326231e-07 2.655585e-07 -2.3844474e-08 -379.63967 0 84600 -379.63967 -379.63967 1.9103342e-09 2.9096076e-10 1.3557627e-09 4.0842791e-09 -379.63967 0 84610 -379.63967 -379.63967 8.6901733e-10 -3.4365004e-08 -1.4044047e-09 3.8376461e-08 -379.63967 0 Loop time of 4.3306 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.63964683 -379.639666896 -379.639666896 Force two-norm initial, final = 0.117229 4.56924e-11 Force max component initial, final = 0.0788588 3.3836e-11 Final line search alpha, max atom move = 1 3.3836e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7731 | 3.7731 | 3.7731 | 0.0 | 87.13 Neigh | 0.073555 | 0.073555 | 0.073555 | 0.0 | 1.70 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 2.89 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.033641 | 0.033641 | 0.033641 | 0.0 | 0.78 Other | | 0.325 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 84610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84610 -379.64795 -379.64795 -15.294767 92.349629 -66.441675 -71.792256 -379.64795 0 84700 -379.64797 -379.64797 0.94889156 0.8412147 0.99165966 1.0138003 -379.64797 0 84800 -379.64797 -379.64797 -0.2050931 -0.31624659 -0.2253092 -0.073723507 -379.64797 0 84900 -379.64797 -379.64797 -0.008423285 -0.0083158048 -0.01091086 -0.0060431901 -379.64797 0 84923 -379.64797 -379.64797 0.0083891304 -0.001678287 0.0025863006 0.024259378 -379.64797 0 Loop time of 2.66799 on 1 procs for 313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.647953191 -379.647973976 -379.647973976 Force two-norm initial, final = 0.120438 2.19123e-05 Force max component initial, final = 0.0814212 2.13889e-05 Final line search alpha, max atom move = 1 2.13889e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2859 | 2.2859 | 2.2859 | 0.0 | 85.68 Neigh | 0.057334 | 0.057334 | 0.057334 | 0.0 | 2.15 Comm | 0.081935 | 0.081935 | 0.081935 | 0.0 | 3.07 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.03 Other | | 0.242 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 84923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84923 -379.65633 -379.65633 -15.35037 95.128014 -68.752426 -72.426699 -379.65633 0 85000 -379.65635 -379.65635 -2.2675364 -0.84893173 -5.6073216 -0.34635577 -379.65635 0 85100 -379.65635 -379.65635 -1.0189907 -0.94936446 -1.608792 -0.49881558 -379.65635 0 85200 -379.65635 -379.65635 -0.0055288551 -0.033459982 0.008893229 0.0079801876 -379.65635 0 85300 -379.65635 -379.65635 0.00090079454 0.0018576923 -0.00052224523 0.0013669365 -379.65635 0 85400 -379.65635 -379.65635 3.4472622e-07 -2.166946e-06 2.9775102e-06 2.2361453e-07 -379.65635 0 85500 -379.65635 -379.65635 -4.4892718e-09 6.169668e-09 3.2458895e-09 -2.2883373e-08 -379.65635 0 85504 -379.65635 -379.65635 2.0720243e-08 1.5437041e-08 2.1434301e-08 2.5289386e-08 -379.65635 0 Loop time of 4.94266 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.656325416 -379.656346805 -379.656346805 Force two-norm initial, final = 0.123426 3.3844e-11 Force max component initial, final = 0.0838698 2.22968e-11 Final line search alpha, max atom move = 1 2.22968e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4308 | 4.4308 | 4.4308 | 0.0 | 89.64 Neigh | 0.062408 | 0.062408 | 0.062408 | 0.0 | 1.26 Comm | 0.080112 | 0.080112 | 0.080112 | 0.0 | 1.62 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.017538 | 0.017538 | 0.017538 | 0.0 | 0.35 Other | | 0.3516 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85504 -379.66475 -379.66475 32.108764 101.53996 12.203923 -17.41759 -379.66475 0 85600 -379.66477 -379.66477 -1.2701071 -1.0420498 -1.6383819 -1.1298895 -379.66477 0 85700 -379.66477 -379.66477 0.55147851 0.20557427 -0.13813116 1.5869924 -379.66477 0 85800 -379.66477 -379.66477 -0.37527012 -0.57479221 -0.3213849 -0.22963325 -379.66477 0 85900 -379.66477 -379.66477 -0.072713336 -0.16606135 0.0068156555 -0.058894317 -379.66477 0 86000 -379.66477 -379.66477 -0.0020945859 -0.0090163614 -0.00035496757 0.0030875711 -379.66477 0 86100 -379.66477 -379.66477 2.2263163e-05 1.0120796e-05 2.426696e-05 3.2401731e-05 -379.66477 0 86145 -379.66477 -379.66477 -2.6698541e-07 1.697196e-07 -1.7197043e-07 -7.9870539e-07 -379.66477 0 Loop time of 5.43221 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.664754042 -379.66477109 -379.66477109 Force two-norm initial, final = 0.0937068 9.50052e-10 Force max component initial, final = 0.0895218 7.04197e-10 Final line search alpha, max atom move = 1 7.04197e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7476 | 4.7476 | 4.7476 | 0.0 | 87.40 Neigh | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.69 Comm | 0.16483 | 0.16483 | 0.16483 | 0.0 | 3.03 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.03 Other | | 0.4803 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86145 -379.67319 -379.67319 -15.425479 100.20823 -73.405352 -73.079311 -379.67319 0 86200 -379.67321 -379.67321 -1.5269856 -1.5779208 -1.5384127 -1.4646232 -379.67321 0 86300 -379.67321 -379.67321 -0.15221617 -0.17471441 -0.1045966 -0.17733749 -379.67321 0 86400 -379.67321 -379.67321 -0.0024225217 -0.0036273653 -0.0051594323 0.0015192325 -379.67321 0 86500 -379.67321 -379.67321 3.4950713e-06 3.4123562e-06 3.7261114e-06 3.3467464e-06 -379.67321 0 86600 -379.67321 -379.67321 -1.2669997e-08 -1.3038299e-08 -1.7293567e-09 -2.3242335e-08 -379.67321 0 86683 -379.67321 -379.67321 2.5955456e-08 1.5619938e-08 3.8145843e-08 2.4100585e-08 -379.67321 0 Loop time of 4.58266 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.673190078 -379.673212325 -379.673212325 Force two-norm initial, final = 0.128854 4.29148e-11 Force max component initial, final = 0.0883498 3.36326e-11 Final line search alpha, max atom move = 1 3.36326e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0462 | 4.0462 | 4.0462 | 0.0 | 88.29 Neigh | 0.024824 | 0.024824 | 0.024824 | 0.0 | 0.54 Comm | 0.061824 | 0.061824 | 0.061824 | 0.0 | 1.35 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.03 Other | | 0.4484 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 86683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86683 -379.6816 -379.6816 -15.317085 102.5638 -75.55416 -72.960898 -379.6816 0 86700 -379.68162 -379.68162 22.489346 24.719647 10.571927 32.176465 -379.68162 0 86800 -379.68163 -379.68163 -0.053810984 0.26583433 -0.06104462 -0.36622266 -379.68163 0 86900 -379.68163 -379.68163 -0.023114959 0.089628476 0.11930166 -0.27827501 -379.68163 0 87000 -379.68163 -379.68163 0.02647629 -0.019617298 0.084249771 0.014796396 -379.68163 0 87100 -379.68163 -379.68163 -0.00028904966 -0.00037048519 -0.00030948392 -0.00018717987 -379.68163 0 87200 -379.68163 -379.68163 -1.4096962e-06 -3.9634394e-06 1.1188794e-06 -1.3845285e-06 -379.68163 0 87290 -379.68163 -379.68163 -9.355044e-09 -3.791888e-08 6.9605279e-10 9.1576956e-09 -379.68163 0 Loop time of 5.1491 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.68160452 -379.681626991 -379.681626991 Force two-norm initial, final = 0.131188 4.30058e-11 Force max component initial, final = 0.0904255 3.3429e-11 Final line search alpha, max atom move = 1 3.3429e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4384 | 4.4384 | 4.4384 | 0.0 | 86.20 Neigh | 0.059162 | 0.059162 | 0.059162 | 0.0 | 1.15 Comm | 0.098027 | 0.098027 | 0.098027 | 0.0 | 1.90 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.03 Other | | 0.5519 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87290 -379.68996 -379.68996 -15.146958 104.76676 -77.641824 -72.565812 -379.68996 0 87300 -379.68998 -379.68998 16.14218 43.952868 28.413828 -23.940157 -379.68998 0 87400 -379.68998 -379.68998 -0.48415229 -0.4813135 1.0473932 -2.0185366 -379.68998 0 87500 -379.68998 -379.68998 -0.91627238 -0.77588528 0.19300269 -2.1659345 -379.68998 0 87600 -379.68998 -379.68998 0.02152522 -0.064175348 0.019895962 0.10885505 -379.68998 0 87667 -379.68998 -379.68998 -0.008890076 -0.087137189 0.074670205 -0.014203244 -379.68998 0 Loop time of 3.19952 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.689959413 -379.689981964 -379.689981964 Force two-norm initial, final = 0.133288 0.000106058 Force max component initial, final = 0.0923667 7.68186e-05 Final line search alpha, max atom move = 1 7.68186e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8797 | 2.8797 | 2.8797 | 0.0 | 90.00 Neigh | 0.026474 | 0.026474 | 0.026474 | 0.0 | 0.83 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 1.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2394 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 87667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87667 -379.69822 -379.69822 -14.92228 106.72438 -79.590807 -71.900416 -379.69822 0 87700 -379.69824 -379.69824 -10.940021 -11.398785 -12.273185 -9.1480924 -379.69824 0 87800 -379.69824 -379.69824 -0.66991307 -1.6313674 -2.2133662 1.8349944 -379.69824 0 87900 -379.69824 -379.69824 -1.7723191 -1.6474837 -1.7658013 -1.9036723 -379.69824 0 88000 -379.69824 -379.69824 -0.24928872 -0.061176781 -0.22691428 -0.4597751 -379.69824 0 88100 -379.69824 -379.69824 -0.0082869409 -0.011215961 -0.079789851 0.066144989 -379.69824 0 88200 -379.69824 -379.69824 0.00080679163 0.00079703053 0.0011637912 0.00045955318 -379.69824 0 88300 -379.69824 -379.69824 -5.1148633e-05 -4.6568624e-05 -3.8303041e-05 -6.8574233e-05 -379.69824 0 88309 -379.69824 -379.69824 -4.5947812e-06 1.5645414e-05 -3.7002043e-05 7.5722857e-06 -379.69824 0 Loop time of 5.41075 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.698220622 -379.698243044 -379.698243044 Force two-norm initial, final = 0.13507 3.626e-08 Force max component initial, final = 0.0940915 3.26231e-08 Final line search alpha, max atom move = 1 3.26231e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.798 | 4.798 | 4.798 | 0.0 | 88.68 Neigh | 0.024745 | 0.024745 | 0.024745 | 0.0 | 0.46 Comm | 0.19291 | 0.19291 | 0.19291 | 0.0 | 3.57 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.03 Other | | 0.3934 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88309 -379.70635 -379.70635 -14.614361 108.68994 -81.620155 -70.912866 -379.70635 0 88400 -379.70637 -379.70637 1.330921 1.3836425 -0.33782376 2.9469442 -379.70637 0 88500 -379.70637 -379.70637 -0.06632011 -0.82609452 -0.20180594 0.82894013 -379.70637 0 88600 -379.70637 -379.70637 -0.21131012 -0.43467301 -0.19137471 -0.007882633 -379.70637 0 88700 -379.70638 -379.70638 -0.013598535 -0.049166709 0.014303201 -0.0059320978 -379.70638 0 88800 -379.70638 -379.70638 -0.00079956252 -0.0009263174 -0.00054661694 -0.00092575322 -379.70638 0 88900 -379.70638 -379.70638 -1.5640238e-07 9.404871e-09 1.9563493e-06 -2.4349613e-06 -379.70638 0 88942 -379.70638 -379.70638 -7.4117171e-07 -4.3943506e-07 -8.0251193e-07 -9.8156814e-07 -379.70638 0 Loop time of 5.33166 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.706352734 -379.706375003 -379.706375003 Force two-norm initial, final = 0.136776 1.18698e-09 Force max component initial, final = 0.0958233 8.65385e-10 Final line search alpha, max atom move = 1 8.65385e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5696 | 4.5696 | 4.5696 | 0.0 | 85.71 Neigh | 0.010136 | 0.010136 | 0.010136 | 0.0 | 0.19 Comm | 0.1964 | 0.1964 | 0.1964 | 0.0 | 3.68 Output | 0.016499 | 0.016499 | 0.016499 | 0.0 | 0.31 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.03 Other | | 0.5377 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 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 : 88942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88942 -379.71432 -379.71432 -14.248571 110.39781 -83.503801 -69.639724 -379.71432 0 89000 -379.71434 -379.71434 0.92645331 1.113214 0.33606696 1.330079 -379.71434 0 89100 -379.71434 -379.71434 0.13598237 -0.18806355 0.92445147 -0.32844081 -379.71434 0 89200 -379.71434 -379.71434 0.0065138954 0.025454479 -0.03566045 0.029747657 -379.71434 0 89236 -379.71434 -379.71434 0.0094385281 0.01507318 0.006040555 0.0072018496 -379.71434 0 Loop time of 2.50136 on 1 procs for 294 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.714319741 -379.714341643 -379.714341643 Force two-norm initial, final = 0.138157 2.17341e-05 Force max component initial, final = 0.0973279 1.32877e-05 Final line search alpha, max atom move = 1 1.32877e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0902 | 2.0902 | 2.0902 | 0.0 | 83.56 Neigh | 0.057261 | 0.057261 | 0.057261 | 0.0 | 2.29 Comm | 0.097496 | 0.097496 | 0.097496 | 0.0 | 3.90 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.2557 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89236 -379.72208 -379.72208 -13.80499 111.94342 -85.306276 -68.052109 -379.72208 0 89300 -379.72211 -379.72211 0.29636818 1.171033 2.1236572 -2.4055857 -379.72211 0 89400 -379.72211 -379.72211 0.52794588 1.5632234 0.78673892 -0.76612474 -379.72211 0 89500 -379.72211 -379.72211 0.078290809 0.05987055 0.18198218 -0.0069803075 -379.72211 0 89536 -379.72211 -379.72211 -0.0026624128 -0.0036941744 -0.010981336 0.006688272 -379.72211 0 Loop time of 2.56143 on 1 procs for 300 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 = -379.722084465 -379.722105869 -379.722105869 Force two-norm initial, final = 0.139298 2.25831e-05 Force max component initial, final = 0.0986895 9.6815e-06 Final line search alpha, max atom move = 1 9.6815e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2123 | 2.2123 | 2.2123 | 0.0 | 86.37 Neigh | 0.042739 | 0.042739 | 0.042739 | 0.0 | 1.67 Comm | 0.065288 | 0.065288 | 0.065288 | 0.0 | 2.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.016959 | 0.016959 | 0.016959 | 0.0 | 0.66 Other | | 0.224 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 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 : 89536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89536 -379.72961 -379.72961 -13.313344 113.27258 -87.053607 -66.159002 -379.72961 0 89600 -379.72963 -379.72963 -2.0265213 0.28227943 -4.3472712 -2.0145721 -379.72963 0 89700 -379.72963 -379.72963 0.057802783 0.035715774 0.11106552 0.02662706 -379.72963 0 89800 -379.72963 -379.72963 -0.0045716115 -0.055060847 0.0023994352 0.038946577 -379.72963 0 89900 -379.72963 -379.72963 -2.7356272e-06 -0.00027923134 0.00052674202 -0.00025571755 -379.72963 0 90000 -379.72963 -379.72963 -1.8451901e-08 -1.6795956e-08 -3.2018092e-08 -6.541654e-09 -379.72963 0 90012 -379.72963 -379.72963 -3.922922e-08 -7.2997751e-08 -9.9871618e-09 -3.4702747e-08 -379.72963 0 Loop time of 4.06234 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.72960903 -379.729629758 -379.729629758 Force two-norm initial, final = 0.140188 8.88304e-11 Force max component initial, final = 0.0998602 6.43496e-11 Final line search alpha, max atom move = 1 6.43496e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.446 | 3.446 | 3.446 | 0.0 | 84.83 Neigh | 0.09901 | 0.09901 | 0.09901 | 0.0 | 2.44 Comm | 0.17223 | 0.17223 | 0.17223 | 0.0 | 4.24 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.02 Other | | 0.3439 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90012 -379.73685 -379.73685 -12.736076 114.43511 -88.690505 -63.952829 -379.73685 0 90100 -379.73687 -379.73687 0.07413977 0.10976607 0.23931305 -0.12665981 -379.73687 0 90200 -379.73687 -379.73687 0.00025153841 -0.00015094587 -0.012280617 0.013186178 -379.73687 0 90282 -379.73687 -379.73687 0.00020865504 0.00011089814 -0.0006936343 0.0012087013 -379.73687 0 Loop time of 2.33581 on 1 procs for 270 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.736854716 -379.736874654 -379.736874654 Force two-norm initial, final = 0.140837 1.25267e-06 Force max component initial, final = 0.100884 1.06559e-06 Final line search alpha, max atom move = 1 1.06559e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1025 | 2.1025 | 2.1025 | 0.0 | 90.01 Neigh | 0.046105 | 0.046105 | 0.046105 | 0.0 | 1.97 Comm | 0.080651 | 0.080651 | 0.080651 | 0.0 | 3.45 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Other | | 0.1059 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90282 -379.74392 -379.74392 -60.041992 48.429056 -111.30255 -117.25248 -379.74392 0 90300 -379.74395 -379.74395 -0.6861895 5.5688495 -10.854814 3.2273959 -379.74395 0 90400 -379.74396 -379.74396 0.080423836 0.075575759 0.35929351 -0.19359776 -379.74396 0 90500 -379.74396 -379.74396 -0.14234669 -0.49146423 0.034370743 0.03005343 -379.74396 0 90600 -379.74396 -379.74396 0.21306989 0.21987209 0.21549761 0.20383997 -379.74396 0 90700 -379.74396 -379.74396 -0.01406807 -0.0052785774 -0.031871104 -0.0050545287 -379.74396 0 90800 -379.74396 -379.74396 0.00041823863 0.0013518807 -0.0016622493 0.0015650846 -379.74396 0 90900 -379.74396 -379.74396 3.1122073e-07 4.2762992e-10 2.1331922e-06 -1.1999576e-06 -379.74396 0 91000 -379.74396 -379.74396 1.5420833e-08 -2.5709279e-07 3.5921893e-07 -5.5863645e-08 -379.74396 0 91041 -379.74396 -379.74396 -8.3094428e-08 -7.1458432e-08 -3.8475532e-07 2.0693046e-07 -379.74396 0 Loop time of 6.46557 on 1 procs for 759 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 = -379.743915789 -379.743957456 -379.743957456 Force two-norm initial, final = 0.150831 3.91945e-10 Force max component initial, final = 0.103367 3.39191e-10 Final line search alpha, max atom move = 1 3.39191e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5657 | 5.5657 | 5.5657 | 0.0 | 86.08 Neigh | 0.11971 | 0.11971 | 0.11971 | 0.0 | 1.85 Comm | 0.2531 | 0.2531 | 0.2531 | 0.0 | 3.91 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.01796 | 0.01796 | 0.01796 | 0.0 | 0.28 Other | | 0.5088 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91041 -379.75071 -379.75071 -11.974728 115.76942 -92.218961 -59.474647 -379.75071 0 91100 -379.75073 -379.75073 -0.56602547 -0.97078765 -0.87383918 0.1465504 -379.75073 0 91200 -379.75073 -379.75073 0.26895252 0.34409158 0.13382391 0.32894208 -379.75073 0 91270 -379.75073 -379.75073 0.010541971 0.016349137 0.006167189 0.0091095867 -379.75073 0 Loop time of 1.95225 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.750709652 -379.750727838 -379.750727838 Force two-norm initial, final = 0.141727 2.33648e-05 Force max component initial, final = 0.102055 1.44113e-05 Final line search alpha, max atom move = 1 1.44113e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 83.57 Neigh | 0.04101 | 0.04101 | 0.04101 | 0.0 | 2.10 Comm | 0.0778 | 0.0778 | 0.0778 | 0.0 | 3.99 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.03 Other | | 0.2014 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 91270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91270 -379.75712 -379.75712 36.254982 157.04133 -46.89077 -1.3856142 -379.75712 0 91300 -379.75714 -379.75714 -1.4020024 -0.94099979 -1.8890385 -1.3759691 -379.75714 0 91400 -379.75714 -379.75714 -0.12676386 -0.41513311 -0.091110499 0.12595202 -379.75714 0 91500 -379.75714 -379.75714 -0.033927756 -0.035026664 0.046190096 -0.1129467 -379.75714 0 91550 -379.75714 -379.75714 -0.01798701 -0.0078887265 -0.02088691 -0.025185394 -379.75714 0 Loop time of 2.37494 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.75712092 -379.757139417 -379.757139417 Force two-norm initial, final = 0.145495 3.16454e-05 Force max component initial, final = 0.138436 2.22024e-05 Final line search alpha, max atom move = 1 2.22024e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1144 | 2.1144 | 2.1144 | 0.0 | 89.03 Neigh | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.97 Comm | 0.080464 | 0.080464 | 0.080464 | 0.0 | 3.39 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.03 Other | | 0.1562 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91550 -379.7632 -379.7632 -10.783101 116.32782 -95.308724 -53.368394 -379.7632 0 91600 -379.76321 -379.76321 -0.10935865 1.1799039 -1.7762403 0.26826045 -379.76321 0 91700 -379.76321 -379.76321 0.40697167 1.1436873 0.25179992 -0.1745722 -379.76321 0 91800 -379.76321 -379.76321 0.079572503 0.20683676 -0.017024847 0.048905593 -379.76321 0 91900 -379.76321 -379.76321 -0.013436058 -0.0043425483 -0.022863625 -0.013102 -379.76321 0 92000 -379.76321 -379.76321 -0.0012916421 -0.0012201591 -0.0013601318 -0.0012946353 -379.76321 0 92100 -379.76321 -379.76321 -2.1349543e-06 -1.8706722e-06 -2.2177023e-06 -2.3164885e-06 -379.76321 0 92200 -379.76321 -379.76321 -7.2490969e-09 -1.3838494e-08 9.3992523e-09 -1.7308049e-08 -379.76321 0 92233 -379.76321 -379.76321 1.9381062e-09 4.9269905e-09 3.6421667e-10 5.2311157e-10 -379.76321 0 Loop time of 5.74045 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.76319736 -379.763213299 -379.763213299 Force two-norm initial, final = 0.141567 4.69378e-12 Force max component initial, final = 0.102549 4.34308e-12 Final line search alpha, max atom move = 1 4.34308e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9987 | 4.9987 | 4.9987 | 0.0 | 87.08 Neigh | 0.023079 | 0.023079 | 0.023079 | 0.0 | 0.40 Comm | 0.21529 | 0.21529 | 0.21529 | 0.0 | 3.75 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.03 Other | | 0.5014 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 92233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92233 -379.76879 -379.76879 -9.8297621 116.47474 -96.47775 -49.486281 -379.76879 0 92300 -379.76881 -379.76881 3.5230255 0.78882832 5.106855 4.6733933 -379.76881 0 92400 -379.76881 -379.76881 0.069715819 0.57202245 -0.20943713 -0.15343786 -379.76881 0 92500 -379.76881 -379.76881 0.025023823 0.069860282 -0.0069232069 0.012134394 -379.76881 0 92600 -379.76881 -379.76881 -0.0013235898 -0.0015393112 -0.0019890021 -0.00044245604 -379.76881 0 92700 -379.76881 -379.76881 -8.2699844e-09 8.1914739e-08 3.6860095e-07 -4.7532565e-07 -379.76881 0 92800 -379.76881 -379.76881 3.0251236e-09 2.2825175e-09 3.0184005e-09 3.7744529e-09 -379.76881 0 92900 -379.76881 -379.76881 1.416989e-09 3.5241901e-09 -3.0756134e-09 3.8023903e-09 -379.76881 0 92907 -379.76881 -379.76881 1.4007268e-09 8.1755363e-09 5.8692356e-10 -4.5602796e-09 -379.76881 0 Loop time of 5.66002 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.768794617 -379.768809277 -379.768809277 Force two-norm initial, final = 0.141062 8.59747e-12 Force max component initial, final = 0.102678 7.20657e-12 Final line search alpha, max atom move = 1 7.20657e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9381 | 4.9381 | 4.9381 | 0.0 | 87.25 Neigh | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.38 Comm | 0.14968 | 0.14968 | 0.14968 | 0.0 | 2.64 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.017754 | 0.017754 | 0.017754 | 0.0 | 0.31 Other | | 0.5328 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 92907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92907 -379.77387 -379.77387 -8.8207242 116.39703 -97.565228 -45.29397 -379.77387 0 93000 -379.77389 -379.77389 0.033632356 0.010553282 0.15032457 -0.059980781 -379.77389 0 93100 -379.77389 -379.77389 -0.01512969 -0.06606731 0.024920705 -0.0042424647 -379.77389 0 93200 -379.77389 -379.77389 -0.0014824371 0.0010548806 -0.0033765278 -0.0021256639 -379.77389 0 93300 -379.77389 -379.77389 1.1318051e-06 3.79577e-05 2.5289089e-05 -5.9851374e-05 -379.77389 0 93376 -379.77389 -379.77389 -3.6946715e-09 -2.4113854e-09 -4.4072275e-09 -4.2654015e-09 -379.77389 0 Loop time of 4.01743 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.7738733 -379.773886655 -379.773886655 Force two-norm initial, final = 0.140378 7.85947e-12 Force max component initial, final = 0.102608 3.88532e-12 Final line search alpha, max atom move = 1 3.88532e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4774 | 3.4774 | 3.4774 | 0.0 | 86.56 Neigh | 0.042599 | 0.042599 | 0.042599 | 0.0 | 1.06 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 2.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.03 Other | | 0.3892 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 93376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93376 -379.77856 -379.77856 39.301597 197.42626 -52.334657 -27.186813 -379.77856 0 93400 -379.77857 -379.77857 0.33987321 0.28522833 -1.7899303 2.5243216 -379.77857 0 93500 -379.77857 -379.77857 -0.32616804 0.019111025 -0.23695006 -0.76066507 -379.77857 0 93600 -379.77857 -379.77857 -0.095285859 -0.12287837 0.17494838 -0.33792758 -379.77857 0 93700 -379.77857 -379.77857 -0.020228873 -0.032623126 -0.0079466956 -0.020116798 -379.77857 0 93800 -379.77857 -379.77857 -0.001317909 -0.0037116743 -0.0040890103 0.0038469575 -379.77857 0 93900 -379.77857 -379.77857 -1.0343756e-08 -1.0209656e-07 -1.5478468e-08 8.6543758e-08 -379.77857 0 93998 -379.77857 -379.77857 5.0758105e-09 -7.2328142e-09 2.8563751e-08 -6.1035057e-09 -379.77857 0 Loop time of 5.22664 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.778556365 -379.778570057 -379.778570057 Force two-norm initial, final = 0.181929 2.77214e-11 Force max component initial, final = 0.174038 2.51818e-11 Final line search alpha, max atom move = 1 2.51818e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6955 | 4.6955 | 4.6955 | 0.0 | 89.84 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 0.38 Comm | 0.15533 | 0.15533 | 0.15533 | 0.0 | 2.97 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.03 Other | | 0.3544 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 93998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93998 -379.78286 -379.78286 -55.290338 47.394012 -121.21978 -92.045242 -379.78286 0 94000 -379.78286 -379.78286 -3.7120723 -11.303191 -2.9712163 3.1381909 -379.78286 0 94100 -379.78289 -379.78289 -4.9278187 -6.1282585 -3.013768 -5.6414296 -379.78289 0 94200 -379.78289 -379.78289 -0.071386062 -1.5049428 0.5496068 0.74117778 -379.78289 0 94300 -379.78289 -379.78289 -0.067898746 -0.12370765 -0.045568993 -0.034419597 -379.78289 0 94400 -379.78289 -379.78289 -0.021270618 -0.26509421 0.31155397 -0.11027161 -379.78289 0 94500 -379.78289 -379.78289 2.8830039e-05 -0.0010762511 0.0021041813 -0.0009414401 -379.78289 0 94600 -379.78289 -379.78289 2.7048579e-06 3.817327e-06 4.8881571e-06 -5.9091044e-07 -379.78289 0 94700 -379.78289 -379.78289 5.132478e-09 3.0843056e-09 1.4726683e-08 -2.4135544e-09 -379.78289 0 94800 -379.78289 -379.78289 -1.2291145e-08 -2.3400529e-08 9.3140349e-09 -2.278694e-08 -379.78289 0 94873 -379.78289 -379.78289 -2.8339069e-09 2.8167769e-09 -1.8007788e-09 -9.5177188e-09 -379.78289 0 Loop time of 7.42069 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.78285527 -379.782886088 -379.782886088 Force two-norm initial, final = 0.141836 9.51535e-12 Force max component initial, final = 0.106862 8.39032e-12 Final line search alpha, max atom move = 1 8.39032e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.58 | 6.58 | 6.58 | 0.0 | 88.67 Neigh | 0.073244 | 0.073244 | 0.073244 | 0.0 | 0.99 Comm | 0.30798 | 0.30798 | 0.30798 | 0.0 | 4.15 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.03 Other | | 0.4572 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 94873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94873 -379.78656 -379.78656 -6.5891664 113.45635 -101.37422 -31.849626 -379.78656 0 94900 -379.78657 -379.78657 0.21486743 -5.5687636 3.5477049 2.665661 -379.78657 0 95000 -379.78657 -379.78657 0.020376092 -0.20665439 0.75759232 -0.48980966 -379.78657 0 95100 -379.78657 -379.78657 0.29115573 0.28663854 0.2172616 0.36956706 -379.78657 0 95200 -379.78657 -379.78657 -0.13181649 -0.23292452 -0.059579458 -0.10294548 -379.78657 0 95300 -379.78657 -379.78657 -0.0036218661 0.046971865 -0.043237734 -0.01459973 -379.78657 0 95325 -379.78657 -379.78657 0.001031765 0.0010633091 0.0011432609 0.00088872504 -379.78657 0 Loop time of 3.79077 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.786559431 -379.786569184 -379.786569184 Force two-norm initial, final = 0.137378 2.07789e-06 Force max component initial, final = 0.100014 1.00786e-06 Final line search alpha, max atom move = 1 1.00786e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2942 | 3.2942 | 3.2942 | 0.0 | 86.90 Neigh | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.56 Comm | 0.12163 | 0.12163 | 0.12163 | 0.0 | 3.21 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.03 Other | | 0.3524 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 95325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95325 -379.78965 -379.78965 89.531537 235.07917 -8.7174086 42.232846 -379.78965 0 95400 -379.78967 -379.78967 -0.32390389 0.50951623 -1.7776656 0.29643769 -379.78967 0 95500 -379.78967 -379.78967 -1.2487903 0.31594167 -3.5832256 -0.47908696 -379.78967 0 95600 -379.78967 -379.78967 -0.14704831 -0.034799024 -0.029122393 -0.37722351 -379.78967 0 95700 -379.78967 -379.78967 0.0044757201 0.000900021 0.025775228 -0.013248089 -379.78967 0 95800 -379.78967 -379.78967 0.0003535967 0.00010897772 0.00053876818 0.00041304421 -379.78967 0 95893 -379.78967 -379.78967 -2.7923751e-05 -5.6467169e-05 -5.6046931e-05 2.8742848e-05 -379.78967 0 Loop time of 4.81346 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.789652031 -379.789673501 -379.789673501 Force two-norm initial, final = 0.210991 7.66135e-08 Force max component initial, final = 0.207226 4.97749e-08 Final line search alpha, max atom move = 1 4.97749e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.052 | 4.052 | 4.052 | 0.0 | 84.18 Neigh | 0.078619 | 0.078619 | 0.078619 | 0.0 | 1.63 Comm | 0.23001 | 0.23001 | 0.23001 | 0.0 | 4.78 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.03 Other | | 0.4514 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 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 : 95893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95893 -379.7923 -379.7923 -5.0076139 109.96639 -103.63962 -21.349617 -379.7923 0 95900 -379.79231 -379.79231 2.025947 1.4969578 2.8688998 1.7119834 -379.79231 0 96000 -379.79231 -379.79231 -1.0208501 -1.6337751 -1.8436728 0.41489759 -379.79231 0 96100 -379.79231 -379.79231 -0.13814393 0.17686698 -0.26250831 -0.32879046 -379.79231 0 96200 -379.79231 -379.79231 0.010557863 0.0044510476 0.023384327 0.0038382139 -379.79231 0 96276 -379.79231 -379.79231 0.0025070744 0.0020625296 0.0021592568 0.0032994369 -379.79231 0 Loop time of 3.19919 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 = -379.792300841 -379.79230861 -379.79230861 Force two-norm initial, final = 0.134715 4.11146e-06 Force max component initial, final = 0.0969436 2.90871e-06 Final line search alpha, max atom move = 1 2.90871e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.841 | 2.841 | 2.841 | 0.0 | 88.80 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 0.61 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 3.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.03 Other | | 0.22 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 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 : 96276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96276 -379.79418 -379.79418 -3.5634913 108.56265 -104.03764 -15.21548 -379.79418 0 96300 -379.79419 -379.79419 -0.41688087 -1.0194126 0.015431689 -0.24666168 -379.79419 0 96400 -379.79419 -379.79419 -0.20109523 0.054945822 -0.41394731 -0.24428419 -379.79419 0 96500 -379.79419 -379.79419 -0.00079406747 0.0042911274 0.010876541 -0.017549871 -379.79419 0 96573 -379.79419 -379.79419 -8.683116e-05 0.0014116594 -0.00062998678 -0.0010421661 -379.79419 0 Loop time of 2.47738 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.794180745 -379.794187706 -379.794187706 Force two-norm initial, final = 0.133348 2.29306e-06 Force max component initial, final = 0.0957058 1.2444e-06 Final line search alpha, max atom move = 1 1.2444e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1546 | 2.1546 | 2.1546 | 0.0 | 86.97 Neigh | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.73 Comm | 0.080543 | 0.080543 | 0.080543 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.03 Other | | 0.2235 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 96573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96573 -379.79527 -379.79527 -2.0600896 106.9304 -104.32264 -8.7880246 -379.79527 0 96600 -379.79528 -379.79528 -0.60238069 -1.7454418 1.4045064 -1.4662067 -379.79528 0 96700 -379.79528 -379.79528 0.54647056 0.68975501 0.5802723 0.36938435 -379.79528 0 96800 -379.79528 -379.79528 -0.04969527 -0.051944141 -0.015268062 -0.081873605 -379.79528 0 96900 -379.79528 -379.79528 -0.01509327 -0.025086796 -0.020346494 0.00015347889 -379.79528 0 97000 -379.79528 -379.79528 -1.208313e-06 9.6841004e-06 1.0416326e-05 -2.3725365e-05 -379.79528 0 97018 -379.79528 -379.79528 -2.9305857e-06 -2.3792207e-06 -3.4167238e-06 -2.9958126e-06 -379.79528 0 Loop time of 3.72842 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.795268773 -379.795275155 -379.795275155 Force two-norm initial, final = 0.131994 4.64958e-09 Force max component initial, final = 0.0942666 3.01225e-09 Final line search alpha, max atom move = 1 3.01225e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2243 | 3.2243 | 3.2243 | 0.0 | 86.48 Neigh | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.48 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 2.81 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.03 Other | | 0.3802 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 97018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97018 -379.79553 -379.79553 -0.49224106 105.07333 -104.48517 -2.0648814 -379.79553 0 97100 -379.79554 -379.79554 -0.013732785 0.015917892 0.0085179056 -0.065634153 -379.79554 0 97200 -379.79554 -379.79554 -0.0016048505 -0.0043450925 0.0053782463 -0.0058477054 -379.79554 0 97234 -379.79554 -379.79554 0.0051551455 0.0052190116 0.0069931484 0.0032532764 -379.79554 0 Loop time of 1.78535 on 1 procs for 216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.795530755 -379.795536826 -379.795536826 Force two-norm initial, final = 0.130693 8.6703e-06 Force max component initial, final = 0.0926293 6.1653e-06 Final line search alpha, max atom move = 1 6.1653e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064084 | 0.064084 | 0.064084 | 0.0 | 3.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1949 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:13:55 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 0 0) to (4.47441 2.5833 122.337) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96589 5.16661 6.32778 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -378.33719 -378.33719 2488.1035 -2529.2105 -2529.2105 12522.732 -378.33719 0 100 -378.91925 -378.91925 215.87205 429.42432 429.43105 -211.23922 -378.91925 0 200 -378.92369 -378.92369 291.77785 345.68472 345.68669 183.96215 -378.92369 0 300 -378.92623 -378.92623 52.799753 126.67954 126.67976 -94.960049 -378.92623 0 400 -378.92887 -378.92887 -75.712482 -120.13374 -120.1337 13.13 -378.92887 0 500 -378.92926 -378.92926 -24.516513 -49.029443 -49.043239 24.523144 -378.92926 0 600 -378.92938 -378.92938 4.3126408 2.7568959 6.5251438 3.6558827 -378.92938 0 700 -378.92939 -378.92939 3.8579716 1.6847793 2.1670911 7.7220445 -378.92939 0 800 -379.49118 -379.49118 2313.0616 1658.7794 1959.5035 3320.902 -379.49118 0 900 -379.61465 -379.61465 1028.7614 1938.1493 1437.465 -289.33012 -379.61465 0 1000 -379.70446 -379.70446 -44.710997 502.77549 286.93201 -923.84049 -379.70446 0 1100 -379.73397 -379.73397 246.42499 229.96616 292.95702 216.35179 -379.73397 0 1200 -379.75603 -379.75603 -9.5620024 -96.912172 115.24016 -47.013996 -379.75603 0 1300 -379.76191 -379.76191 -44.792968 -52.411238 -54.021616 -27.94605 -379.76191 0 1400 -379.76858 -379.76858 15.172847 99.134306 -109.88172 56.265957 -379.76858 0 1500 -379.77506 -379.77506 -23.867298 -41.794171 -35.179836 5.3721135 -379.77506 0 1600 -379.78133 -379.78133 39.005993 63.402039 45.642195 7.9737441 -379.78133 0 1700 -379.78212 -379.78212 46.775108 48.728544 143.91022 -52.31344 -379.78212 0 1800 -379.78332 -379.78332 -3.7659524 -173.33454 47.869346 114.16733 -379.78332 0 1900 -379.78488 -379.78488 8.5348558 12.461107 3.3681168 9.7753436 -379.78488 0 2000 -379.78731 -379.78731 287.60197 544.83327 128.41789 189.55474 -379.78731 0 2100 -379.78744 -379.78744 -2.1358851 -1.2933803 -23.921254 18.806979 -379.78744 0 2200 -379.78749 -379.78749 1.0025665 2.0487764 0.47533423 0.48358896 -379.78749 0 2300 -379.78751 -379.78751 -4.5565358 7.0631279 -11.191634 -9.5411012 -379.78751 0 2400 -379.78757 -379.78757 5.024007 7.9721112 4.8081887 2.2917212 -379.78757 0 2500 -379.78757 -379.78757 -2.5150842 -3.967774 0.22452839 -3.8020071 -379.78757 0 2600 -379.78758 -379.78758 -0.67993641 -0.74575477 1.0909398 -2.3849943 -379.78758 0 2700 -379.78758 -379.78758 -1.2363221 -0.13334716 1.6227558 -5.1983749 -379.78758 0 2800 -379.78758 -379.78758 -0.38298498 1.9521224 -3.4764273 0.37534989 -379.78758 0 2900 -379.78758 -379.78758 2.4656859 2.1540049 3.5729106 1.6701423 -379.78758 0 3000 -379.78758 -379.78758 -0.071653967 -0.029719995 -0.17431632 -0.010925583 -379.78758 0 3100 -379.78758 -379.78758 -0.4376058 -0.85341695 -0.32827863 -0.13112181 -379.78758 0 3200 -379.78758 -379.78758 0.017613021 0.050281383 0.033685476 -0.031127796 -379.78758 0 3300 -379.78758 -379.78758 0.22811096 0.31917638 0.091161936 0.27399456 -379.78758 0 3400 -379.78758 -379.78758 0.0022470517 -0.0055296112 0.016886316 -0.0046155499 -379.78758 0 3500 -379.78758 -379.78758 0.00081056507 0.0026267659 0.0026458188 -0.0028408894 -379.78758 0 3600 -379.78758 -379.78758 -0.00089309442 -0.00047558348 0.00085167793 -0.0030553777 -379.78758 0 3700 -379.78758 -379.78758 3.2452659e-05 3.9603362e-05 4.6276997e-05 1.1477616e-05 -379.78758 0 3800 -379.78758 -379.78758 1.016654e-05 8.9118991e-06 3.2477875e-06 1.8339932e-05 -379.78758 0 3900 -379.78758 -379.78758 -1.6166942e-08 2.69373e-08 -1.1821869e-08 -6.3616257e-08 -379.78758 0 4000 -379.78758 -379.78758 -1.671219e-06 -2.0449066e-06 -2.0667374e-06 -9.0201297e-07 -379.78758 0 4060 -379.78758 -379.78758 -1.1518143e-07 -9.5940559e-08 -3.1774433e-07 6.814059e-08 -379.78758 0 Loop time of 42.5197 on 1 procs for 4060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.337187893 -379.787581327 -379.787581327 Force two-norm initial, final = 12.7064 3.11145e-10 Force max component initial, final = 11.0524 2.79538e-10 Final line search alpha, max atom move = 1 2.79538e-10 Iterations, force evaluations = 4060 8118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.298 | 29.298 | 29.298 | 0.0 | 68.91 Neigh | 8.2326 | 8.2326 | 8.2326 | 0.0 | 19.36 Comm | 1.6715 | 1.6715 | 1.6715 | 0.0 | 3.93 Output | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.316 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 2020 Dangerous builds = 1401 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4060 -378.23587 -378.23587 2850.3979 3082.0317 -8036.556 13505.718 -378.23587 0 4100 -379.07665 -379.07665 1647.3728 4099.7041 -465.15483 1307.5692 -379.07665 0 4200 -379.54858 -379.54858 349.94834 675.89348 948.4743 -574.52277 -379.54858 0 4300 -379.70909 -379.70909 -1707.2388 -1291.0472 -1282.0653 -2548.6038 -379.70909 0 4400 -379.76422 -379.76422 137.12475 300.69871 233.13194 -122.45641 -379.76422 0 4500 -379.77138 -379.77138 370.47948 133.82911 492.48758 485.12175 -379.77138 0 4600 -379.77334 -379.77334 -182.71541 -26.028171 -89.08685 -433.03122 -379.77334 0 4700 -379.77516 -379.77516 -41.68052 -17.063774 -19.202974 -88.774812 -379.77516 0 4800 -379.7756 -379.7756 170.41238 164.82953 168.66876 177.73884 -379.7756 0 4900 -379.77614 -379.77614 97.479129 112.134 102.18822 78.115167 -379.77614 0 5000 -379.7766 -379.7766 12.161201 -11.565604 3.0505666 44.998641 -379.7766 0 5100 -379.77672 -379.77672 31.89338 51.226914 49.044678 -4.5914516 -379.77672 0 5200 -379.77691 -379.77691 -13.196908 -18.225537 -0.59070552 -20.774481 -379.77691 0 5300 -379.77694 -379.77694 -4.2191769 10.384965 -10.418814 -12.623682 -379.77694 0 5400 -379.77695 -379.77695 4.5693844 7.2758179 10.492597 -4.0602618 -379.77695 0 5500 -379.77696 -379.77696 1.6546998 2.9862465 1.5420708 0.43578213 -379.77696 0 5600 -379.77697 -379.77697 1.0818961 0.81031204 1.1545492 1.2808271 -379.77697 0 5700 -379.77697 -379.77697 3.3136851 3.2936862 5.1391529 1.5082162 -379.77697 0 5800 -379.77697 -379.77697 -0.074036863 -0.75094539 -0.81330426 1.3421391 -379.77697 0 5900 -379.77697 -379.77697 -0.50439092 0.24475577 -0.44422334 -1.3137052 -379.77697 0 6000 -379.77697 -379.77697 -0.99998612 -0.60145894 -1.1540585 -1.2444409 -379.77697 0 6100 -379.77697 -379.77697 0.59589732 0.523985 0.81926804 0.44443892 -379.77697 0 6200 -379.77697 -379.77697 0.21224911 0.86571882 -0.10644386 -0.12252762 -379.77697 0 6300 -379.77697 -379.77697 0.017584436 0.011334936 -0.086343027 0.1277614 -379.77697 0 6400 -379.77697 -379.77697 -0.013432234 0.0018045982 0.054883704 -0.096985003 -379.77697 0 6500 -379.77697 -379.77697 -0.0014057073 0.0075478331 -0.015320493 0.0035555384 -379.77697 0 6600 -379.77697 -379.77697 0.00019014938 0.0093077925 -0.0092981261 0.00056078169 -379.77697 0 6611 -379.77697 -379.77697 -0.0010467638 3.8078375e-05 -0.00091691673 -0.0022614531 -379.77697 0 Loop time of 26.449 on 1 procs for 2551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.235874696 -379.776969193 -379.776969193 Force two-norm initial, final = 15.2079 4.69903e-06 Force max component initial, final = 11.9161 1.99519e-06 Final line search alpha, max atom move = 1 1.99519e-06 Iterations, force evaluations = 2551 5102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.077 | 18.077 | 18.077 | 0.0 | 68.35 Neigh | 5.2907 | 5.2907 | 5.2907 | 0.0 | 20.00 Comm | 1.0468 | 1.0468 | 1.0468 | 0.0 | 3.96 Output | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.033 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 1193 Dangerous builds = 826 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6611 -379.50194 -379.50194 -269.94561 -4405.06 2512.6494 1082.5738 -379.50194 0 6700 -379.51952 -379.51952 3.4680578 22.940652 25.573168 -38.109647 -379.51952 0 6800 -379.51955 -379.51955 -1.1023782 0.61380058 -23.702423 19.781488 -379.51955 0 6900 -379.51956 -379.51956 0.25792871 -0.32077027 0.37963576 0.71492063 -379.51956 0 7000 -379.51956 -379.51956 -0.027304584 -0.030752607 0.0092806715 -0.060441818 -379.51956 0 7100 -379.51956 -379.51956 0.00010618312 0.00073546374 -0.00029661347 -0.00012030091 -379.51956 0 7192 -379.51956 -379.51956 0.00015267341 0.00018173125 0.00011364859 0.00016264039 -379.51956 0 Loop time of 5.3658 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.501943326 -379.519557267 -379.519557267 Force two-norm initial, final = 4.6226 2.40875e-07 Force max component initial, final = 3.88651 1.60643e-07 Final line search alpha, max atom move = 1 1.60643e-07 Iterations, force evaluations = 581 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2719 | 4.2719 | 4.2719 | 0.0 | 79.61 Neigh | 0.47361 | 0.47361 | 0.47361 | 0.0 | 8.83 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 2.54 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.02 Other | | 0.4827 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7192 -379.51926 -379.51926 0.47697241 -3.1169803 2.2076778 2.3402198 -379.51926 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 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 : 7192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7192 -379.51926 -379.51926 0.47697241 -3.1169803 2.2076778 2.3402198 -379.51926 0 7200 -379.51926 -379.51926 0.0081229885 -0.024941531 0.063239924 -0.013929427 -379.51926 0 7299 -379.51926 -379.51926 -0.0025632308 0.0026681756 0.00069588199 -0.01105375 -379.51926 0 Loop time of 0.885063 on 1 procs for 107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519257364 -379.51925744 -379.51925744 Force two-norm initial, final = 0.00418373 1.06577e-05 Force max component initial, final = 0.00274949 9.7505e-06 Final line search alpha, max atom move = 1 9.7505e-06 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79808 | 0.79808 | 0.79808 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055473 | 0.0055473 | 0.0055473 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Other | | 0.08116 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7299 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7299 -379.51906 -379.51906 0.29081054 -2.0269026 1.4971653 1.402169 -379.51906 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7299 -379.51906 -379.51906 0.29081054 -2.0269026 1.4971653 1.402169 -379.51906 0 7300 -379.51906 -379.51906 -0.43922611 -0.010354357 -0.31803461 -0.98928938 -379.51906 0 7400 -379.51906 -379.51906 -0.088718561 -0.021334361 -0.068688461 -0.17613286 -379.51906 0 7500 -379.51906 -379.51906 -4.7465728e-05 0.00072097519 0.00022632688 -0.0010896992 -379.51906 0 7600 -379.51906 -379.51906 1.7435714e-05 2.3971811e-05 1.7356288e-05 1.0979044e-05 -379.51906 0 7619 -379.51906 -379.51906 3.1366783e-08 1.4926596e-06 3.4341851e-06 -4.8327443e-06 -379.51906 0 Loop time of 2.64352 on 1 procs for 320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519060969 -379.519061028 -379.519061028 Force two-norm initial, final = 0.00281268 5.60024e-09 Force max component initial, final = 0.00178793 4.26296e-09 Final line search alpha, max atom move = 1 4.26296e-09 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4319 | 2.4319 | 2.4319 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048954 | 0.048954 | 0.048954 | 0.0 | 1.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.1618 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7619 -379.51897 -379.51897 0.10960373 -0.94133858 0.78518818 0.48496157 -379.51897 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7619 -379.51897 -379.51897 0.10960373 -0.94133858 0.78518818 0.48496157 -379.51897 0 7700 -379.51897 -379.51897 0.0041044421 -0.006583777 0.029728986 -0.010831883 -379.51897 0 7760 -379.51897 -379.51897 0.0003643065 -0.00035913299 0.00039554692 0.0010565056 -379.51897 0 Loop time of 1.16655 on 1 procs for 141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518968146 -379.518968193 -379.518968193 Force two-norm initial, final = 0.00158079 3.36832e-06 Force max component initial, final = 0.000830355 9.31943e-07 Final line search alpha, max atom move = 1 9.31943e-07 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Other | | 0.03728 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7760 -379.51904 -379.51904 -47.773837 -86.493986 0.07419419 -56.901719 -379.51904 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7760 -379.51904 -379.51904 -47.773837 -86.493986 0.07419419 -56.901719 -379.51904 0 7800 -379.51905 -379.51905 1.3807492 3.8574554 4.5639182 -4.2791261 -379.51905 0 7900 -379.51905 -379.51905 -1.1026744 1.475777 -0.7269416 -4.0568586 -379.51905 0 8000 -379.51905 -379.51905 0.91319091 2.4354346 0.89105213 -0.58691396 -379.51905 0 8100 -379.51905 -379.51905 0.41345836 0.41047408 0.20916762 0.62073337 -379.51905 0 8194 -379.51905 -379.51905 -0.038625147 -0.030369526 -0.047189136 -0.038316779 -379.51905 0 Loop time of 3.65038 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519039629 -379.519049917 -379.519049917 Force two-norm initial, final = 0.0916566 6.05846e-05 Force max component initial, final = 0.0762963 4.16233e-05 Final line search alpha, max atom move = 1 4.16233e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2396 | 3.2396 | 3.2396 | 0.0 | 88.75 Neigh | 0.0769 | 0.0769 | 0.0769 | 0.0 | 2.11 Comm | 0.039708 | 0.039708 | 0.039708 | 0.0 | 1.09 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.03 Other | | 0.293 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8194 -379.51898 -379.51898 0.18761654 0.016773268 0.0027989028 0.54327745 -379.51898 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8194 -379.51898 -379.51898 0.18761654 0.016773268 0.0027989028 0.54327745 -379.51898 0 8200 -379.51898 -379.51898 0.16497799 -0.024743179 -0.13522325 0.6549004 -379.51898 0 8300 -379.51898 -379.51898 5.3540489e-05 -2.2196484e-05 0.0014392306 -0.0012564126 -379.51898 0 8345 -379.51898 -379.51898 -0.0010153653 0.001065647 -0.00031092739 -0.0038008153 -379.51898 0 Loop time of 1.27214 on 1 procs for 151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518977721 -379.518977731 -379.518977731 Force two-norm initial, final = 0.000679755 3.54015e-06 Force max component initial, final = 0.000479208 3.35258e-06 Final line search alpha, max atom move = 1 3.35258e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056751 | 0.056751 | 0.056751 | 0.0 | 4.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.03 Other | | 0.1697 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8345 -379.51896 -379.51896 47.613696 86.59928 -0.12849538 56.370304 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8345 -379.51896 -379.51896 47.613696 86.59928 -0.12849538 56.370304 -379.51896 0 8400 -379.51897 -379.51897 -0.72052606 -0.15604566 -0.99024825 -1.0152843 -379.51897 0 8500 -379.51897 -379.51897 0.0057093075 -0.52122592 -0.46454428 1.0028981 -379.51897 0 8600 -379.51897 -379.51897 -0.86887712 -0.91996248 -1.1157844 -0.57088447 -379.51897 0 8700 -379.51897 -379.51897 0.049403167 0.088979483 0.045001967 0.014228051 -379.51897 0 8800 -379.51897 -379.51897 -0.091705842 -0.062940392 -0.023610574 -0.18856656 -379.51897 0 8900 -379.51897 -379.51897 0.022927205 0.0099774044 0.033891175 0.024913037 -379.51897 0 8978 -379.51897 -379.51897 0.0016546885 0.0043809175 0.0016691048 -0.0010859566 -379.51897 0 Loop time of 5.28774 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518957661 -379.518968194 -379.518968194 Force two-norm initial, final = 0.0914927 4.3762e-06 Force max component initial, final = 0.0763865 3.86426e-06 Final line search alpha, max atom move = 1 3.86426e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6468 | 4.6468 | 4.6468 | 0.0 | 87.88 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.40 Comm | 0.21693 | 0.21693 | 0.21693 | 0.0 | 4.10 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.03 Other | | 0.4009 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8978 -379.519 -379.519 -0.03010815 0.33875055 -0.30181634 -0.12725867 -379.519 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8978 -379.519 -379.519 -0.03010815 0.33875055 -0.30181634 -0.12725867 -379.519 0 9000 -379.519 -379.519 0.042068874 -0.14971034 0.34427395 -0.068356989 -379.519 0 9100 -379.519 -379.519 -0.00010613116 0.0035313965 -0.0019888739 -0.0018609161 -379.519 0 9200 -379.519 -379.519 2.0390603e-06 4.2368062e-06 0.00010884263 -0.00010696226 -379.519 0 9300 -379.519 -379.519 4.9505977e-07 4.2707355e-07 3.4863209e-07 7.0947367e-07 -379.519 0 9308 -379.519 -379.519 4.0916492e-08 1.7776892e-08 1.5385581e-08 8.9587004e-08 -379.519 0 Loop time of 2.77018 on 1 procs for 330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519001648 -379.519001659 -379.519001659 Force two-norm initial, final = 0.000668342 1.2166e-10 Force max component initial, final = 0.000298812 7.90247e-11 Final line search alpha, max atom move = 1 7.90247e-11 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4736 | 2.4736 | 2.4736 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049928 | 0.049928 | 0.049928 | 0.0 | 1.80 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.03 Other | | 0.2456 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9308 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9308 -379.51898 -379.51898 0.021643315 -0.20126678 0.17402284 0.092173881 -379.51898 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9308 -379.51898 -379.51898 0.021643315 -0.20126678 0.17402284 0.092173881 -379.51898 0 9400 -379.51898 -379.51898 0.00039153191 -0.0040657121 0.004214971 0.0010253368 -379.51898 0 9500 -379.51898 -379.51898 3.0717683e-05 5.5329423e-05 -1.2908055e-05 4.973168e-05 -379.51898 0 9564 -379.51898 -379.51898 2.1915452e-07 -2.5917366e-06 2.4013071e-06 8.4789306e-07 -379.51898 0 Loop time of 2.13267 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518981684 -379.518981687 -379.518981687 Force two-norm initial, final = 0.000362948 4.46737e-09 Force max component initial, final = 0.000177537 2.28617e-09 Final line search alpha, max atom move = 1 2.28617e-09 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9576 | 1.9576 | 1.9576 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066353 | 0.066353 | 0.066353 | 0.0 | 3.11 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.03 Other | | 0.108 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9564 -379.51897 -379.51897 0.010148026 -0.13323771 0.12956612 0.034115665 -379.51897 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9564 -379.51897 -379.51897 0.010148026 -0.13323771 0.12956612 0.034115665 -379.51897 0 9600 -379.51897 -379.51897 0.0011635922 -0.074195708 0.029065193 0.048621291 -379.51897 0 9700 -379.51897 -379.51897 0.00083527133 0.00081142101 0.0010149949 0.00067939803 -379.51897 0 9800 -379.51897 -379.51897 8.6834255e-07 1.0656192e-05 1.8619279e-05 -2.6670443e-05 -379.51897 0 9827 -379.51897 -379.51897 -3.4678798e-08 -9.2566389e-07 -1.0502501e-06 1.8718776e-06 -379.51897 0 Loop time of 2.17065 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518968192 -379.518968194 -379.518968194 Force two-norm initial, final = 0.000308258 2.20786e-09 Force max component initial, final = 0.000117529 1.65118e-09 Final line search alpha, max atom move = 1 1.65118e-09 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030004 | 0.030004 | 0.030004 | 0.0 | 1.38 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.03 Other | | 0.2877 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9827 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9827 -379.51896 -379.51896 -0.0013499993 -0.065199825 0.085102045 -0.023952218 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9827 -379.51896 -379.51896 -0.0013499993 -0.065199825 0.085102045 -0.023952218 -379.51896 0 9900 -379.51896 -379.51896 0.004959745 0.0033450073 0.0031351509 0.0083990768 -379.51896 0 10000 -379.51896 -379.51896 1.5830844e-06 7.9424257e-06 5.0063162e-06 -8.1994888e-06 -379.51896 0 10100 -379.51896 -379.51896 -5.3436147e-09 -9.4446564e-08 -2.8583663e-08 1.0699938e-07 -379.51896 0 10116 -379.51896 -379.51896 -5.7106644e-08 -8.1080531e-08 -1.587876e-08 -7.4360641e-08 -379.51896 0 Loop time of 2.39882 on 1 procs for 289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518961179 -379.518961181 -379.518961181 Force two-norm initial, final = 0.000272838 9.83199e-11 Force max component initial, final = 0.000107458 7.15211e-11 Final line search alpha, max atom move = 1 7.15211e-11 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9777 | 1.9777 | 1.9777 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 4.69 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.03 Other | | 0.3078 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10116 -379.51897 -379.51897 -47.545699 -86.382698 0.04064128 -56.295041 -379.51897 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10116 -379.51897 -379.51897 -47.545699 -86.382698 0.04064128 -56.295041 -379.51897 0 10200 -379.51898 -379.51898 -0.59159601 -1.3929733 -1.261431 0.87961628 -379.51898 0 10300 -379.51898 -379.51898 0.76378808 0.75294724 1.1964147 0.34200233 -379.51898 0 10400 -379.51898 -379.51898 -0.019683318 0.11832669 0.004481265 -0.18185791 -379.51898 0 10500 -379.51898 -379.51898 -0.0030915975 -0.051463285 0.057349268 -0.015160776 -379.51898 0 10600 -379.51898 -379.51898 -0.00085569459 -0.0012943712 -0.00093392743 -0.00033878514 -379.51898 0 10700 -379.51898 -379.51898 -5.2010295e-06 -6.3641681e-06 -5.1229758e-06 -4.1159445e-06 -379.51898 0 10800 -379.51898 -379.51898 -1.1046097e-07 -1.3430384e-07 -1.3252931e-07 -6.4549748e-08 -379.51898 0 10825 -379.51898 -379.51898 -8.162797e-09 -9.4072463e-09 -4.8137076e-09 -1.0267437e-08 -379.51898 0 Loop time of 5.92821 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518967006 -379.518977729 -379.518977729 Force two-norm initial, final = 0.0913122 1.98755e-11 Force max component initial, final = 0.0761982 9.05672e-12 Final line search alpha, max atom move = 1 9.05672e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1642 | 5.1642 | 5.1642 | 0.0 | 87.11 Neigh | 0.077136 | 0.077136 | 0.077136 | 0.0 | 1.30 Comm | 0.16754 | 0.16754 | 0.16754 | 0.0 | 2.83 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.03 Other | | 0.5175 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10825 -379.51896 -379.51896 0.049278812 0.054312564 -0.015355593 0.10887947 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10825 -379.51896 -379.51896 0.049278812 0.054312564 -0.015355593 0.10887947 -379.51896 0 10900 -379.51896 -379.51896 0.0015293761 -0.0015638286 0.0033181714 0.0028337856 -379.51896 0 11000 -379.51896 -379.51896 2.1994036e-08 1.7773103e-07 -1.1126332e-06 1.0008842e-06 -379.51896 0 11083 -379.51896 -379.51896 -3.8644041e-08 -1.9374778e-08 -3.0402944e-08 -6.6154403e-08 -379.51896 0 Loop time of 2.13221 on 1 procs for 258 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 = -379.518963769 -379.51896377 -379.51896377 Force two-norm initial, final = 0.000162312 6.92201e-11 Force max component initial, final = 9.60392e-05 5.83527e-11 Final line search alpha, max atom move = 1 5.83527e-11 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 75.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22494 | 0.22494 | 0.22494 | 0.0 | 10.55 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.016862 | 0.016862 | 0.016862 | 0.0 | 0.79 Other | | 0.2748 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11083 -379.51895 -379.51895 0.04636782 0.071315503 -0.026491164 0.094279121 -379.51895 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11083 -379.51895 -379.51895 0.04636782 0.071315503 -0.026491164 0.094279121 -379.51895 0 11100 -379.51895 -379.51895 -0.11268093 -0.14707872 -0.060564108 -0.13039996 -379.51895 0 11200 -379.51895 -379.51895 -0.0002901957 -0.00014769114 -0.00017112259 -0.00055177337 -379.51895 0 11239 -379.51895 -379.51895 2.246507e-06 1.0664935e-06 2.1812301e-06 3.4917974e-06 -379.51895 0 Loop time of 1.28945 on 1 procs for 156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518951446 -379.518951446 -379.518951446 Force two-norm initial, final = 0.00016183 1.37254e-08 Force max component initial, final = 8.31607e-05 3.15762e-09 Final line search alpha, max atom move = 1 3.15762e-09 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 1.88 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.03 Other | | 0.1251 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11239 -379.51895 -379.51895 47.520434 86.431778 -0.037624309 56.167149 -379.51895 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11239 -379.51895 -379.51895 47.520434 86.431778 -0.037624309 56.167149 -379.51895 0 11300 -379.51896 -379.51896 -0.41200294 -6.0008878 2.6892657 2.0756133 -379.51896 0 11400 -379.51896 -379.51896 0.66202351 2.0101154 0.16266774 -0.18671259 -379.51896 0 11500 -379.51896 -379.51896 -0.60622121 -0.77659004 -0.29476236 -0.74731122 -379.51896 0 11600 -379.51896 -379.51896 0.25824533 0.28289579 0.31418885 0.17765135 -379.51896 0 11700 -379.51896 -379.51896 0.00028370273 0.0040858035 -0.041578794 0.038344099 -379.51896 0 11800 -379.51896 -379.51896 -0.0007582488 -0.044996437 0.014351007 0.028370683 -379.51896 0 11879 -379.51896 -379.51896 -0.0083709896 -0.027495956 0.008037434 -0.0056544465 -379.51896 0 Loop time of 5.31245 on 1 procs for 640 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 = -379.518953101 -379.518963878 -379.518963878 Force two-norm initial, final = 0.0912892 2.61417e-05 Force max component initial, final = 0.0762388 2.42533e-05 Final line search alpha, max atom move = 1 2.42533e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6979 | 4.6979 | 4.6979 | 0.0 | 88.43 Neigh | 0.019654 | 0.019654 | 0.019654 | 0.0 | 0.37 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 3.16 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.03 Other | | 0.4254 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11879 -379.51896 -379.51896 -0.0090685034 -0.041666476 0.027921371 -0.013460404 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11879 -379.51896 -379.51896 -0.0090685034 -0.041666476 0.027921371 -0.013460404 -379.51896 0 11900 -379.51896 -379.51896 -0.00044587617 -0.022580796 0.029749008 -0.0085058407 -379.51896 0 12000 -379.51896 -379.51896 -6.4812784e-06 -1.9455818e-05 1.6602609e-05 -1.6590626e-05 -379.51896 0 12028 -379.51896 -379.51896 8.1543735e-06 -1.8573527e-05 2.7560019e-05 1.5476628e-05 -379.51896 0 Loop time of 1.23391 on 1 procs for 149 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518962327 -379.518962327 -379.518962327 Force two-norm initial, final = 7.81497e-05 3.24651e-08 Force max component initial, final = 3.6754e-05 2.43107e-08 Final line search alpha, max atom move = 1 2.43107e-08 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 1.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.03 Other | | 0.0875 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12028 -379.51896 -379.51896 -0.0014080359 -0.009936747 0.017132717 -0.011420077 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12028 -379.51896 -379.51896 -0.0014080359 -0.009936747 0.017132717 -0.011420077 -379.51896 0 12100 -379.51896 -379.51896 -6.3024932e-05 -9.9805165e-05 -8.9376149e-05 1.0651878e-07 -379.51896 0 12200 -379.51896 -379.51896 -4.1936656e-06 -4.299374e-06 -3.441547e-06 -4.8400757e-06 -379.51896 0 12300 -379.51896 -379.51896 -4.4995451e-09 -3.159052e-08 2.0987339e-08 -2.8954545e-09 -379.51896 0 12338 -379.51896 -379.51896 -1.5886504e-08 -2.433914e-08 -1.6375759e-08 -6.9446132e-09 -379.51896 0 Loop time of 2.55855 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518961181 -379.518961182 -379.518961182 Force two-norm initial, final = 6.65636e-05 3.4648e-11 Force max component initial, final = 2.62883e-05 2.14696e-11 Final line search alpha, max atom move = 1 2.14696e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1818 | 2.1818 | 2.1818 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06485 | 0.06485 | 0.06485 | 0.0 | 2.53 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.03 Other | | 0.3111 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12338 -379.51896 -379.51896 -0.0021349274 -0.005665732 0.01432629 -0.015065341 -379.51896 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12338 -379.51896 -379.51896 -0.0021349274 -0.005665732 0.01432629 -0.015065341 -379.51896 0 12400 -379.51896 -379.51896 -0.0024358585 -0.0012440264 -0.0036523877 -0.0024111614 -379.51896 0 12500 -379.51896 -379.51896 -7.1009421e-07 -5.3312449e-07 -1.1327979e-06 -4.6436024e-07 -379.51896 0 12514 -379.51896 -379.51896 -1.2655134e-07 3.9115652e-06 -5.1653988e-06 8.7417958e-07 -379.51896 0 Loop time of 1.45122 on 1 procs for 176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960441 -379.518960441 -379.518960441 Force two-norm initial, final = 6.60344e-05 5.79149e-09 Force max component initial, final = 2.59042e-05 4.5564e-09 Final line search alpha, max atom move = 1 4.5564e-09 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 1.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.03 Other | | 0.1726 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12514 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12514 -379.51896 -379.51896 -0.0028537825 -0.0014092848 0.011542274 -0.018694337 -379.51896 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12514 -379.51896 -379.51896 -0.0028537825 -0.0014092848 0.011542274 -0.018694337 -379.51896 0 12600 -379.51896 -379.51896 -0.0037750647 -0.0012478293 -0.0071075355 -0.0029698294 -379.51896 0 12611 -379.51896 -379.51896 -3.0749185e-05 4.7793961e-05 1.1153593e-05 -0.00015119511 -379.51896 0 Loop time of 0.820686 on 1 procs for 97 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 = -379.518960105 -379.518960105 -379.518960105 Force two-norm initial, final = 6.59846e-05 1.44995e-07 Force max component initial, final = 2.55201e-05 1.33369e-07 Final line search alpha, max atom move = 1 1.33369e-07 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74798 | 0.74798 | 0.74798 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041636 | 0.041636 | 0.041636 | 0.0 | 5.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Other | | 0.03082 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12611 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12611 -379.51896 -379.51896 -0.0036031708 0.0028871497 0.0087797109 -0.022476373 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12611 -379.51896 -379.51896 -0.0036031708 0.0028871497 0.0087797109 -0.022476373 -379.51896 0 12700 -379.51897 -379.51897 -2.3427628 -0.39977558 -0.18976447 -6.4387484 -379.51897 0 12800 -379.51897 -379.51897 1.7995239 -0.53347804 3.7841653 2.1478844 -379.51897 0 12900 -379.51897 -379.51897 0.43791089 0.67689056 0.3704233 0.26641881 -379.51897 0 13000 -379.51897 -379.51897 0.026258573 0.13130727 -0.053194891 0.00066333722 -379.51897 0 13100 -379.51897 -379.51897 -0.0036411004 0.073311604 -0.059967728 -0.024267177 -379.51897 0 13200 -379.51897 -379.51897 -0.00021480497 -0.00045041461 -4.614417e-05 -0.00014785612 -379.51897 0 13231 -379.51897 -379.51897 0.00015580914 0.00024962473 0.00015428394 6.3518736e-05 -379.51897 0 Loop time of 5.18669 on 1 procs for 620 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 = -379.518960174 -379.518970544 -379.518970544 Force two-norm initial, final = 6.64654e-05 2.81235e-07 Force max component initial, final = 2.51438e-05 2.20194e-07 Final line search alpha, max atom move = 1 2.20194e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4505 | 4.4505 | 4.4505 | 0.0 | 85.81 Neigh | 0.096514 | 0.096514 | 0.096514 | 0.0 | 1.86 Comm | 0.11459 | 0.11459 | 0.11459 | 0.0 | 2.21 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.42 Other | | 0.5032 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13231 -379.51897 -379.51897 0.012384302 0.014360458 -0.0040335468 0.026825994 -379.51897 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13231 -379.51897 -379.51897 0.012384302 0.014360458 -0.0040335468 0.026825994 -379.51897 0 13300 -379.51897 -379.51897 0.0041555759 0.0037572772 0.0048673135 0.0038421369 -379.51897 0 13400 -379.51897 -379.51897 1.8333248e-08 -6.6073999e-08 8.3073836e-08 3.7999906e-08 -379.51897 0 13500 -379.51897 -379.51897 -2.2539903e-09 -4.2771434e-09 -1.3690899e-09 -1.1157377e-09 -379.51897 0 13509 -379.51897 -379.51897 4.2274073e-10 -2.5342772e-09 -1.8052032e-09 5.6077026e-09 -379.51897 0 Loop time of 2.29536 on 1 procs for 278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518967105 -379.518967105 -379.518967105 Force two-norm initial, final = 4.06062e-05 6.15962e-12 Force max component initial, final = 2.36624e-05 4.94638e-12 Final line search alpha, max atom move = 1 4.94638e-12 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9784 | 1.9784 | 1.9784 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 2.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.03 Other | | 0.2694 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13509 -379.51896 -379.51896 0.012046555 0.01517352 -0.0048838064 0.02584995 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13509 -379.51896 -379.51896 0.012046555 0.01517352 -0.0048838064 0.02584995 -379.51896 0 13600 -379.51896 -379.51896 -1.2810039e-07 2.5862098e-06 -3.7091662e-06 7.3865525e-07 -379.51896 0 13700 -379.51896 -379.51896 3.4640188e-08 1.056745e-07 -7.9635471e-09 6.2096107e-09 -379.51896 0 13793 -379.51896 -379.51896 -1.2522188e-08 1.0669474e-08 -3.3702646e-08 -1.4533392e-08 -379.51896 0 Loop time of 2.35818 on 1 procs for 284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518963769 -379.518963769 -379.518963769 Force two-norm initial, final = 4.04413e-05 3.45386e-11 Force max component initial, final = 2.28014e-05 2.9728e-11 Final line search alpha, max atom move = 1 2.9728e-11 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9992 | 1.9992 | 1.9992 | 0.0 | 84.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 4.93 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.03 Other | | 0.242 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13793 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13793 -379.51896 -379.51896 0.011864606 0.016236219 -0.0055798108 0.024937411 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13793 -379.51896 -379.51896 0.011864606 0.016236219 -0.0055798108 0.024937411 -379.51896 0 13800 -379.51896 -379.51896 0.0020895059 0.0064620376 -0.016379039 0.016185519 -379.51896 0 13900 -379.51896 -379.51896 -6.2072286e-07 -3.6883836e-07 -5.3363476e-07 -9.5969545e-07 -379.51896 0 13978 -379.51896 -379.51896 -3.4814441e-09 5.9720664e-09 -9.9389012e-09 -6.4774973e-09 -379.51896 0 Loop time of 1.52278 on 1 procs for 185 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 = -379.518960535 -379.518960535 -379.518960535 Force two-norm initial, final = 4.04111e-05 2.268e-11 Force max component initial, final = 2.19965e-05 8.76679e-12 Final line search alpha, max atom move = 1 8.76679e-12 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 80.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 7.31 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.03 Other | | 0.1779 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13978 -379.51896 -379.51896 0.011682683 0.017298894 -0.0062757568 0.024024912 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13978 -379.51896 -379.51896 0.011682683 0.017298894 -0.0062757568 0.024024912 -379.51896 0 14000 -379.51896 -379.51896 2.9263651e-06 -0.00033337091 0.0013654332 -0.0010232832 -379.51896 0 14084 -379.51896 -379.51896 6.3723685e-08 -1.5950816e-06 1.8046799e-06 -1.8427212e-08 -379.51896 0 Loop time of 0.879359 on 1 procs for 106 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518957403 -379.518957403 -379.518957403 Force two-norm initial, final = 4.04299e-05 2.8647e-09 Force max component initial, final = 2.11916e-05 1.59185e-09 Final line search alpha, max atom move = 1 1.59185e-09 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82519 | 0.82519 | 0.82519 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055213 | 0.0055213 | 0.0055213 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.03 Other | | 0.04836 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14084 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14084 -379.51895 -379.51895 0.011500822 0.018359967 -0.0069699089 0.023112407 -379.51895 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14084 -379.51895 -379.51895 0.011500822 0.018359967 -0.0069699089 0.023112407 -379.51895 0 14100 -379.51895 -379.51895 -6.1540574e-05 -0.0016598902 0.0030092002 -0.0015339318 -379.51895 0 14108 -379.51895 -379.51895 -0.0067560313 -0.0075213597 -0.0069146339 -0.0058321004 -379.51895 0 Loop time of 0.20641 on 1 procs for 24 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 = -379.518954373 -379.518954373 -379.518954373 Force two-norm initial, final = 4.04969e-05 1.05187e-05 Force max component initial, final = 2.03867e-05 6.63436e-06 Final line search alpha, max atom move = 1 6.63436e-06 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20146 | 0.20146 | 0.20146 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.61 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Other | | 0.003605 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14108 -379.51895 -379.51895 0.0045628083 0.011902829 -0.014582282 0.016367878 -379.51895 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14108 -379.51895 -379.51895 0.0045628083 0.011902829 -0.014582282 0.016367878 -379.51895 0 14109 -379.51895 -379.51895 0.0045628083 0.011902829 -0.014582282 0.016367878 -379.51895 0 Loop time of 0.0023489 on 1 procs for 1 steps with 116 atoms 170.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -379.518951445 -379.518951445 -379.518951445 Force two-norm initial, final = 3.76069e-05 3.76069e-05 Force max component initial, final = 1.44376e-05 1.44376e-05 Final line search alpha, max atom move = 0.5 7.2188e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021181 | 0.0021181 | 0.0021181 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-06 | 3.0994e-06 | 3.0994e-06 | 0.0 | 0.13 Other | | 0.0001512 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14109 -379.51895 -379.51895 47.523732 86.423265 -0.022945436 56.170875 -379.51895 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14109 -379.51895 -379.51895 47.523732 86.423265 -0.022945436 56.170875 -379.51895 0 14200 -379.51896 -379.51896 0.29414465 -0.67379977 0.86674561 0.6894881 -379.51896 0 14300 -379.51896 -379.51896 -0.23530216 0.037867575 -0.24839849 -0.49537557 -379.51896 0 14400 -379.51896 -379.51896 -0.29101051 -0.21087957 -0.38742718 -0.27472478 -379.51896 0 14495 -379.51896 -379.51896 -0.0053140134 -0.022082929 -0.045116131 0.05125702 -379.51896 0 Loop time of 3.2166 on 1 procs for 386 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518950873 -379.518961703 -379.518961703 Force two-norm initial, final = 0.0912883 7.84422e-05 Force max component initial, final = 0.0762313 4.52131e-05 Final line search alpha, max atom move = 1 4.52131e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8697 | 2.8697 | 2.8697 | 0.0 | 89.22 Neigh | 0.01968 | 0.01968 | 0.01968 | 0.0 | 0.61 Comm | 0.08545 | 0.08545 | 0.08545 | 0.0 | 2.66 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.03 Other | | 0.2408 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14495 -379.51896 -379.51896 -0.0056906393 -0.024429073 -0.040927097 0.048284252 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14495 -379.51896 -379.51896 -0.0056906393 -0.024429073 -0.040927097 0.048284252 -379.51896 0 14500 -379.51896 -379.51896 -0.094335471 -0.12119531 -0.095024803 -0.066786304 -379.51896 0 14563 -379.51896 -379.51896 -0.0063907871 -0.039114989 0.02405241 -0.0041097822 -379.51896 0 Loop time of 0.553732 on 1 procs for 68 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 = -379.518961429 -379.51896143 -379.51896143 Force two-norm initial, final = 7.58939e-05 4.08599e-05 Force max component initial, final = 4.25915e-05 3.45033e-05 Final line search alpha, max atom move = 1 3.45033e-05 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52339 | 0.52339 | 0.52339 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035558 | 0.0035558 | 0.0035558 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Other | | 0.02661 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14563 -379.51896 -379.51896 -0.0068122493 -0.041195735 0.028068067 -0.00730908 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14563 -379.51896 -379.51896 -0.0068122493 -0.041195735 0.028068067 -0.00730908 -379.51896 0 14600 -379.51896 -379.51896 -5.7950334e-05 -0.002256821 0.0021098906 -2.6920613e-05 -379.51896 0 14700 -379.51896 -379.51896 6.5683282e-08 -2.766977e-08 1.3754235e-07 8.7177265e-08 -379.51896 0 14769 -379.51896 -379.51896 1.7775444e-08 1.330166e-08 6.9637048e-09 3.3060968e-08 -379.51896 0 Loop time of 1.70223 on 1 procs for 206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518961182 -379.518961182 -379.518961182 Force two-norm initial, final = 4.72099e-05 3.41379e-11 Force max component initial, final = 3.63388e-05 2.91631e-11 Final line search alpha, max atom move = 1 2.91631e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5791 | 1.5791 | 1.5791 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 1.58 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.03 Other | | 0.09567 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14769 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14769 -379.51896 -379.51896 -0.00046635768 -0.001814981 0.0038420066 -0.0034260986 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14769 -379.51896 -379.51896 -0.00046635768 -0.001814981 0.0038420066 -0.0034260986 -379.51896 0 14799 -379.51896 -379.51896 -0.0010677485 -0.00082086849 -0.0012102409 -0.0011721361 -379.51896 0 Loop time of 0.248361 on 1 procs for 30 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960958 -379.518960958 -379.518960958 Force two-norm initial, final = 1.65438e-05 1.85998e-06 Force max component initial, final = 6.51203e-06 1.06755e-06 Final line search alpha, max atom move = 1 1.06755e-06 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24215 | 0.24215 | 0.24215 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Other | | 0.004562 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14799 -379.51896 -379.51896 -0.0015790424 -0.0023700921 0.0024580879 -0.0048251229 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14799 -379.51896 -379.51896 -0.0015790424 -0.0023700921 0.0024580879 -0.0048251229 -379.51896 0 14800 -379.51896 -379.51896 0.02273299 0.023299689 -0.0031032058 0.048002486 -379.51896 0 14900 -379.51896 -379.51896 -6.2879136e-08 1.3390557e-06 -1.3959033e-06 -1.3178982e-07 -379.51896 0 15000 -379.51896 -379.51896 4.1429425e-08 7.0131123e-08 2.9614192e-08 2.454296e-08 -379.51896 0 15035 -379.51896 -379.51896 3.1933169e-09 -2.6191947e-10 1.7309281e-09 8.110942e-09 -379.51896 0 Loop time of 1.96286 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960761 -379.518960761 -379.518960761 Force two-norm initial, final = 1.66793e-05 9.7242e-12 Force max component initial, final = 6.49379e-06 7.15466e-12 Final line search alpha, max atom move = 1 7.15466e-12 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4877 | 1.4877 | 1.4877 | 0.0 | 75.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15867 | 0.15867 | 0.15867 | 0.0 | 8.08 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.85 Other | | 0.2996 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15035 -379.51896 -379.51896 -0.00055621353 -0.0012834346 0.0034946449 -0.0038798509 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15035 -379.51896 -379.51896 -0.00055621353 -0.0012834346 0.0034946449 -0.0038798509 -379.51896 0 15100 -379.51896 -379.51896 0.00024346068 -0.000164257 0.00070826252 0.00018637651 -379.51896 0 15200 -379.51896 -379.51896 1.1235491e-07 2.7438645e-07 2.4099793e-08 3.8578482e-08 -379.51896 0 15248 -379.51896 -379.51896 1.9765914e-08 2.9179109e-08 2.5527662e-08 4.5909713e-09 -379.51896 0 Loop time of 1.76386 on 1 procs for 213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960588 -379.518960588 -379.518960588 Force two-norm initial, final = 1.65005e-05 3.55242e-11 Force max component initial, final = 6.46403e-06 2.57389e-11 Final line search alpha, max atom move = 1 2.57389e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 0.63 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.03 Other | | 0.1622 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15248 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15248 -379.51896 -379.51896 -0.00060111785 -0.0010176241 0.0033209905 -0.0041067199 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15248 -379.51896 -379.51896 -0.00060111785 -0.0010176241 0.0033209905 -0.0041067199 -379.51896 0 15300 -379.51896 -379.51896 -7.1421066e-05 9.7743638e-05 0.00013135835 -0.00044336518 -379.51896 0 15400 -379.51896 -379.51896 1.7376513e-08 -1.9227129e-08 -1.1852715e-08 8.3209384e-08 -379.51896 0 15446 -379.51896 -379.51896 -7.7108861e-08 -7.0788352e-08 -1.4181138e-07 -1.8726857e-08 -379.51896 0 Loop time of 1.67516 on 1 procs for 198 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 = -379.518960441 -379.518960441 -379.518960441 Force two-norm initial, final = 1.649e-05 1.41576e-10 Force max component initial, final = 6.44003e-06 1.25092e-10 Final line search alpha, max atom move = 1 1.25092e-10 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063827 | 0.063827 | 0.063827 | 0.0 | 3.81 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.03 Other | | 0.1327 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15446 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15446 -379.51896 -379.51896 -0.00064613631 -0.00075194224 0.0031471438 -0.0043336105 -379.51896 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15446 -379.51896 -379.51896 -0.00064613631 -0.00075194224 0.0031471438 -0.0043336105 -379.51896 0 15455 -379.51896 -379.51896 3.3166702e-05 -0.00015508458 0.00012471618 0.00012986851 -379.51896 0 Loop time of 0.0681999 on 1 procs for 9 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960319 -379.518960319 -379.518960319 Force two-norm initial, final = 1.6487e-05 2.68578e-06 Force max component initial, final = 6.41603e-06 1.02545e-06 Final line search alpha, max atom move = 1 1.02545e-06 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066279 | 0.066279 | 0.066279 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.03 Other | | 0.00141 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15455 -379.51896 -379.51896 -0.00065780778 -0.00064120214 0.0030983449 -0.0044305661 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15455 -379.51896 -379.51896 -0.00065780778 -0.00064120214 0.0030983449 -0.0044305661 -379.51896 0 15466 -379.51896 -379.51896 0.00079954373 0.00022959188 0.0033797173 -0.0012106781 -379.51896 0 Loop time of 0.100057 on 1 procs for 11 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960222 -379.518960222 -379.518960222 Force two-norm initial, final = 1.67096e-05 4.6377e-06 Force max component initial, final = 6.39706e-06 2.98125e-06 Final line search alpha, max atom move = 1 2.98125e-06 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097714 | 0.097714 | 0.097714 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Other | | 0.001724 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15466 -379.51896 -379.51896 6.3648633e-05 9.251246e-06 0.0061796715 -0.0059979769 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15466 -379.51896 -379.51896 6.3648633e-05 9.251246e-06 0.0061796715 -0.0059979769 -379.51896 0 15500 -379.51896 -379.51896 -0.0050039198 0.0074789997 -0.0029762141 -0.019514545 -379.51896 0 15555 -379.51896 -379.51896 -3.5530823e-07 2.0942669e-07 -4.6029749e-07 -8.1505389e-07 -379.51896 0 Loop time of 0.739393 on 1 procs for 89 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 = -379.518960151 -379.518960151 -379.518960151 Force two-norm initial, final = 1.78779e-05 2.70602e-08 Force max component initial, final = 6.3939e-06 6.17961e-09 Final line search alpha, max atom move = 1 6.17961e-09 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65573 | 0.65573 | 0.65573 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046947 | 0.0046947 | 0.0046947 | 0.0 | 0.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Other | | 0.07868 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15555 -379.51896 -379.51896 -0.00078118102 4.5686867e-05 0.0026257869 -0.0050150169 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15555 -379.51896 -379.51896 -0.00078118102 4.5686867e-05 0.0026257869 -0.0050150169 -379.51896 0 15600 -379.51896 -379.51896 0.0012728582 -0.0021133133 -0.0028867892 0.008818677 -379.51896 0 15687 -379.51896 -379.51896 8.4202474e-08 6.3965096e-07 8.874967e-07 -1.2745402e-06 -379.51896 0 Loop time of 1.11112 on 1 procs for 132 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 = -379.518960105 -379.518960105 -379.518960105 Force two-norm initial, final = 1.65199e-05 1.56411e-09 Force max component initial, final = 6.34315e-06 1.12427e-09 Final line search alpha, max atom move = 1 1.12427e-09 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94913 | 0.94913 | 0.94913 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069664 | 0.0069664 | 0.0069664 | 0.0 | 0.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.016629 | 0.016629 | 0.016629 | 0.0 | 1.50 Other | | 0.1384 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15687 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15687 -379.51896 -379.51896 -0.00082566437 0.00031190149 0.0024534545 -0.0052423491 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15687 -379.51896 -379.51896 -0.00082566437 0.00031190149 0.0024534545 -0.0052423491 -379.51896 0 15700 -379.51896 -379.51896 -0.0019347662 0.0069306709 -0.0097926541 -0.0029423154 -379.51896 0 15800 -379.51896 -379.51896 -7.727421e-07 -4.81349e-07 -8.8874887e-07 -9.4812844e-07 -379.51896 0 15900 -379.51896 -379.51896 -7.2133905e-09 -2.8382668e-08 1.1146401e-08 -4.403904e-09 -379.51896 0 16000 -379.51896 -379.51896 2.0095655e-09 8.9164912e-12 -5.0692632e-10 6.5267063e-09 -379.51896 0 16045 -379.51896 -379.51896 6.5796255e-09 8.8109977e-09 9.6285912e-09 1.2992875e-09 -379.51896 0 Loop time of 2.99626 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 = -379.518960084 -379.518960084 -379.518960084 Force two-norm initial, final = 1.65498e-05 1.16963e-11 Force max component initial, final = 6.32006e-06 8.49338e-12 Final line search alpha, max atom move = 1 8.49338e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6123 | 2.6123 | 2.6123 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067754 | 0.067754 | 0.067754 | 0.0 | 2.26 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.03 Other | | 0.3152 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16045 -379.51896 -379.51896 -0.00087066512 0.0005770556 0.0022788966 -0.0054679475 -379.51896 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: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16045 -379.51896 -379.51896 -0.00087066512 0.0005770556 0.0022788966 -0.0054679475 -379.51896 0 16100 -379.51896 -379.51896 2.0686305e-05 -4.2672637e-05 -2.3609271e-05 0.00012834082 -379.51896 0 16200 -379.51896 -379.51896 1.963824e-08 1.7539303e-07 -5.6029079e-08 -6.0449227e-08 -379.51896 0 16260 -379.51896 -379.51896 3.8070793e-08 8.3849196e-09 -2.5630145e-08 1.314576e-07 -379.51896 0 Loop time of 1.79822 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960089 -379.518960089 -379.518960089 Force two-norm initial, final = 1.65835e-05 1.21497e-10 Force max component initial, final = 6.29602e-06 1.15959e-10 Final line search alpha, max atom move = 1 1.15959e-10 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 84.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092715 | 0.092715 | 0.092715 | 0.0 | 5.16 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.03 Other | | 0.1793 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16260 -379.51896 -379.51896 0.00044100226 -0.00032179892 -0.0011177129 0.0027625186 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16260 -379.51896 -379.51896 0.00044100226 -0.00032179892 -0.0011177129 0.0027625186 -379.51896 0 16300 -379.51896 -379.51896 1.4158624e-05 -4.8978011e-05 -0.00011990841 0.00021136229 -379.51896 0 16347 -379.51896 -379.51896 1.7666302e-06 3.1631568e-07 2.7744031e-06 2.2091718e-06 -379.51896 0 Loop time of 0.736176 on 1 procs for 87 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.518960084 -379.518960084 -379.518960084 Force two-norm initial, final = 8.29663e-06 3.18032e-09 Force max component initial, final = 3.145e-06 2.4473e-09 Final line search alpha, max atom move = 1 2.4473e-09 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62032 | 0.62032 | 0.62032 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053446 | 0.053446 | 0.053446 | 0.0 | 7.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Other | | 0.06216 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16347 -379.51896 -379.51896 0.00043150005 -0.00025504446 -0.0011583326 0.0027078773 -379.51896 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16347 -379.51896 -379.51896 0.00043150005 -0.00025504446 -0.0011583326 0.0027078773 -379.51896 0 16400 -379.51896 -379.51896 8.1335339e-06 -0.0012152984 0.00081526149 0.00042443755 -379.51896 0 16500 -379.51896 -379.51896 -9.114897e-08 -1.6998405e-07 -1.1302217e-07 9.5593114e-09 -379.51896 0 16516 -379.51896 -379.51896 1.0603393e-08 7.9100171e-09 1.7155986e-08 6.7441771e-09 -379.51896 0 Loop time of 1.39736 on 1 procs for 169 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 = -379.518960084 -379.518960084 -379.518960084 Force two-norm initial, final = 8.28741e-06 3.83567e-11 Force max component initial, final = 3.15104e-06 1.51333e-11 Final line search alpha, max atom move = 1 1.51333e-11 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041391 | 0.041391 | 0.041391 | 0.0 | 2.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Other | | 0.09077 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:33 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 0 0) to (4.47441 2.5833 122.337) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96589 5.16661 6.32778 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 2 1 28 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) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -378.33719 -378.33719 2488.1035 -2529.2105 -2529.2105 12522.732 -378.33719 0 100 -378.91925 -378.91925 215.87205 429.42432 429.43105 -211.23922 -378.91925 0 200 -378.92369 -378.92369 291.77785 345.68472 345.68669 183.96215 -378.92369 0 300 -378.92623 -378.92623 52.799753 126.67954 126.67976 -94.960049 -378.92623 0 400 -378.92887 -378.92887 -75.712482 -120.13374 -120.1337 13.13 -378.92887 0 500 -378.92926 -378.92926 -24.516513 -49.029443 -49.043239 24.523144 -378.92926 0 600 -378.92938 -378.92938 4.3126408 2.7568959 6.5251438 3.6558827 -378.92938 0 700 -378.92939 -378.92939 3.8579716 1.6847793 2.1670911 7.7220445 -378.92939 0 800 -379.49118 -379.49118 2313.0616 1658.7794 1959.5035 3320.902 -379.49118 0 900 -379.61465 -379.61465 1028.7614 1938.1493 1437.465 -289.33012 -379.61465 0 1000 -379.70446 -379.70446 -44.710997 502.77549 286.93201 -923.84049 -379.70446 0 1100 -379.73397 -379.73397 246.42499 229.96616 292.95702 216.35179 -379.73397 0 1200 -379.75603 -379.75603 -9.5620024 -96.912172 115.24016 -47.013996 -379.75603 0 1300 -379.76191 -379.76191 -44.792968 -52.411238 -54.021616 -27.94605 -379.76191 0 1400 -379.76858 -379.76858 15.172847 99.134306 -109.88172 56.265957 -379.76858 0 1500 -379.77506 -379.77506 -23.867298 -41.794171 -35.179836 5.3721135 -379.77506 0 1600 -379.78133 -379.78133 39.005993 63.402039 45.642195 7.9737441 -379.78133 0 1700 -379.78212 -379.78212 46.775108 48.728544 143.91022 -52.31344 -379.78212 0 1800 -379.78332 -379.78332 -3.7659524 -173.33454 47.869346 114.16733 -379.78332 0 1900 -379.78488 -379.78488 8.5348558 12.461107 3.3681168 9.7753436 -379.78488 0 2000 -379.78731 -379.78731 287.60197 544.83327 128.41789 189.55474 -379.78731 0 2100 -379.78744 -379.78744 -2.1358851 -1.2933803 -23.921254 18.806979 -379.78744 0 2200 -379.78749 -379.78749 1.0025665 2.0487764 0.47533423 0.48358896 -379.78749 0 2300 -379.78751 -379.78751 -4.5565358 7.0631279 -11.191634 -9.5411012 -379.78751 0 2400 -379.78757 -379.78757 5.024007 7.9721112 4.8081887 2.2917212 -379.78757 0 2500 -379.78757 -379.78757 -2.5150842 -3.967774 0.22452839 -3.8020071 -379.78757 0 2600 -379.78758 -379.78758 -0.67993641 -0.74575477 1.0909398 -2.3849943 -379.78758 0 2700 -379.78758 -379.78758 -1.2363221 -0.13334716 1.6227558 -5.1983749 -379.78758 0 2800 -379.78758 -379.78758 -0.38298498 1.9521224 -3.4764273 0.37534989 -379.78758 0 2900 -379.78758 -379.78758 2.4656859 2.1540049 3.5729106 1.6701423 -379.78758 0 3000 -379.78758 -379.78758 -0.071653967 -0.029719995 -0.17431632 -0.010925583 -379.78758 0 3100 -379.78758 -379.78758 -0.4376058 -0.85341695 -0.32827863 -0.13112181 -379.78758 0 3200 -379.78758 -379.78758 0.017613021 0.050281383 0.033685476 -0.031127796 -379.78758 0 3300 -379.78758 -379.78758 0.22811096 0.31917638 0.091161936 0.27399456 -379.78758 0 3400 -379.78758 -379.78758 0.0022470517 -0.0055296112 0.016886316 -0.0046155499 -379.78758 0 3500 -379.78758 -379.78758 0.00081056507 0.0026267659 0.0026458188 -0.0028408894 -379.78758 0 3600 -379.78758 -379.78758 -0.00089309442 -0.00047558348 0.00085167793 -0.0030553777 -379.78758 0 3700 -379.78758 -379.78758 3.2452659e-05 3.9603362e-05 4.6276997e-05 1.1477616e-05 -379.78758 0 3800 -379.78758 -379.78758 1.016654e-05 8.9118991e-06 3.2477875e-06 1.8339932e-05 -379.78758 0 3900 -379.78758 -379.78758 -1.6166942e-08 2.69373e-08 -1.1821869e-08 -6.3616257e-08 -379.78758 0 4000 -379.78758 -379.78758 -1.671219e-06 -2.0449066e-06 -2.0667374e-06 -9.0201297e-07 -379.78758 0 4060 -379.78758 -379.78758 -1.1518143e-07 -9.5940559e-08 -3.1774433e-07 6.814059e-08 -379.78758 0 Loop time of 42.6644 on 1 procs for 4060 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.337187893 -379.787581327 -379.787581327 Force two-norm initial, final = 12.7064 3.11145e-10 Force max component initial, final = 11.0524 2.79538e-10 Final line search alpha, max atom move = 1 2.79538e-10 Iterations, force evaluations = 4060 8118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.119 | 29.119 | 29.119 | 0.0 | 68.25 Neigh | 8.709 | 8.709 | 8.709 | 0.0 | 20.41 Comm | 1.6067 | 1.6067 | 1.6067 | 0.0 | 3.77 Output | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.228 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 2020 Dangerous builds = 1401 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4060 -378.23587 -378.23587 2850.3979 3082.0317 -8036.556 13505.718 -378.23587 0 4100 -379.07665 -379.07665 1647.3728 4099.7041 -465.15483 1307.5692 -379.07665 0 4200 -379.54858 -379.54858 349.94834 675.89348 948.4743 -574.52277 -379.54858 0 4300 -379.70909 -379.70909 -1707.2388 -1291.0472 -1282.0653 -2548.6038 -379.70909 0 4400 -379.76422 -379.76422 137.12475 300.69871 233.13194 -122.45641 -379.76422 0 4500 -379.77138 -379.77138 370.47948 133.82911 492.48758 485.12175 -379.77138 0 4600 -379.77334 -379.77334 -182.71541 -26.028171 -89.08685 -433.03122 -379.77334 0 4700 -379.77516 -379.77516 -41.68052 -17.063774 -19.202974 -88.774812 -379.77516 0 4800 -379.7756 -379.7756 170.41238 164.82953 168.66876 177.73884 -379.7756 0 4900 -379.77614 -379.77614 97.479129 112.134 102.18822 78.115167 -379.77614 0 5000 -379.7766 -379.7766 12.161201 -11.565604 3.0505666 44.998641 -379.7766 0 5100 -379.77672 -379.77672 31.89338 51.226914 49.044678 -4.5914516 -379.77672 0 5200 -379.77691 -379.77691 -13.196908 -18.225537 -0.59070552 -20.774481 -379.77691 0 5300 -379.77694 -379.77694 -4.2191769 10.384965 -10.418814 -12.623682 -379.77694 0 5400 -379.77695 -379.77695 4.5693844 7.2758179 10.492597 -4.0602618 -379.77695 0 5500 -379.77696 -379.77696 1.6546998 2.9862465 1.5420708 0.43578213 -379.77696 0 5600 -379.77697 -379.77697 1.0818961 0.81031204 1.1545492 1.2808271 -379.77697 0 5700 -379.77697 -379.77697 3.3136851 3.2936862 5.1391529 1.5082162 -379.77697 0 5800 -379.77697 -379.77697 -0.074036863 -0.75094539 -0.81330426 1.3421391 -379.77697 0 5900 -379.77697 -379.77697 -0.50439092 0.24475577 -0.44422334 -1.3137052 -379.77697 0 6000 -379.77697 -379.77697 -0.99998612 -0.60145894 -1.1540585 -1.2444409 -379.77697 0 6100 -379.77697 -379.77697 0.59589732 0.523985 0.81926804 0.44443892 -379.77697 0 6200 -379.77697 -379.77697 0.21224911 0.86571882 -0.10644386 -0.12252762 -379.77697 0 6300 -379.77697 -379.77697 0.017584436 0.011334936 -0.086343027 0.1277614 -379.77697 0 6400 -379.77697 -379.77697 -0.013432234 0.0018045982 0.054883704 -0.096985003 -379.77697 0 6500 -379.77697 -379.77697 -0.0014057073 0.0075478331 -0.015320493 0.0035555384 -379.77697 0 6600 -379.77697 -379.77697 0.00019014938 0.0093077925 -0.0092981261 0.00056078169 -379.77697 0 6611 -379.77697 -379.77697 -0.0010467638 3.8078375e-05 -0.00091691673 -0.0022614531 -379.77697 0 Loop time of 26.5835 on 1 procs for 2551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -378.235874696 -379.776969193 -379.776969193 Force two-norm initial, final = 15.2079 4.69903e-06 Force max component initial, final = 11.9161 1.99519e-06 Final line search alpha, max atom move = 1 1.99519e-06 Iterations, force evaluations = 2551 5102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 66.83 Neigh | 5.6336 | 5.6336 | 5.6336 | 0.0 | 21.19 Comm | 1.176 | 1.176 | 1.176 | 0.0 | 4.42 Output | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.007 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 1193 Dangerous builds = 826 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6611 -379.78558 -379.78558 -974.14611 -632.15429 -641.28811 -1648.9959 -379.78558 0 6700 -379.78861 -379.78861 86.016614 63.628937 63.275318 131.14559 -379.78861 0 6800 -379.78885 -379.78885 24.610006 17.470159 17.371336 38.988523 -379.78885 0 6900 -379.78887 -379.78887 -5.0387967 -6.1340586 -4.5746521 -4.4076793 -379.78887 0 7000 -379.78887 -379.78887 -0.79508508 -0.88025035 -1.0718967 -0.43310814 -379.78887 0 7100 -379.78887 -379.78887 0.42174863 1.6629913 -0.46923627 0.071490876 -379.78887 0 7200 -379.78887 -379.78887 -0.0016275213 0.022517523 -0.029052555 0.0016524681 -379.78887 0 7300 -379.78887 -379.78887 5.8907256e-05 -0.00053202642 0.00069104836 1.7699829e-05 -379.78887 0 7400 -379.78887 -379.78887 -2.1717023e-06 -1.982489e-06 -2.9861981e-06 -1.5464197e-06 -379.78887 0 7470 -379.78887 -379.78887 1.5154673e-07 9.3525579e-08 1.3246192e-07 2.2865269e-07 -379.78887 0 Loop time of 8.34288 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.785583916 -379.788872012 -379.788872012 Force two-norm initial, final = 1.66213 2.47774e-10 Force max component initial, final = 1.45488 2.01698e-10 Final line search alpha, max atom move = 1 2.01698e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0462 | 6.0462 | 6.0462 | 0.0 | 72.47 Neigh | 1.0479 | 1.0479 | 1.0479 | 0.0 | 12.56 Comm | 0.33066 | 0.33066 | 0.33066 | 0.0 | 3.96 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.01823 | 0.01823 | 0.01823 | 0.0 | 0.22 Other | | 0.8995 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 258 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7470 -379.50102 -379.50102 134.97346 -4308.1806 2921.2179 1791.8831 -379.50102 0 7500 -379.52215 -379.52215 29.003474 -20.512698 -27.622002 135.14512 -379.52215 0 7600 -379.52309 -379.52309 -5.1257654 -4.676621 -5.5833265 -5.1173487 -379.52309 0 7700 -379.52312 -379.52312 -0.50568906 0.81448866 1.9940338 -4.3255896 -379.52312 0 7800 -379.52312 -379.52312 -1.6682286 -2.6510226 -1.6426213 -0.7110418 -379.52312 0 7900 -379.52312 -379.52312 -0.10132127 0.0083120554 -0.37116288 0.058887 -379.52312 0 8000 -379.52312 -379.52312 -0.033840786 -0.0058691641 -0.12840297 0.032749777 -379.52312 0 8100 -379.52312 -379.52312 -0.065496439 -0.079768673 0.069391713 -0.18611236 -379.52312 0 8200 -379.52312 -379.52312 -0.0015803781 0.031476381 -0.032498304 -0.0037192114 -379.52312 0 8300 -379.52312 -379.52312 -6.3524741e-05 -7.0655977e-05 -7.756862e-05 -4.2349626e-05 -379.52312 0 8400 -379.52312 -379.52312 2.2597869e-08 1.1219619e-07 -2.3656021e-09 -4.2036983e-08 -379.52312 0 8500 -379.52312 -379.52312 1.9323565e-08 -1.4288516e-09 5.9702483e-08 -3.0293487e-10 -379.52312 0 8533 -379.52312 -379.52312 2.1101805e-09 -1.1410684e-08 9.7673587e-09 7.9738668e-09 -379.52312 0 Loop time of 9.38364 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.501017829 -379.523117018 -379.523117018 Force two-norm initial, final = 4.90525 1.53428e-11 Force max component initial, final = 3.79828 1.00823e-11 Final line search alpha, max atom move = 1 1.00823e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8096 | 7.8096 | 7.8096 | 0.0 | 83.23 Neigh | 0.44221 | 0.44221 | 0.44221 | 0.0 | 4.71 Comm | 0.35941 | 0.35941 | 0.35941 | 0.0 | 3.83 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0023634 | 0.0023634 | 0.0023634 | 0.0 | 0.03 Other | | 0.7696 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8533 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8533 -379.52296 -379.52296 -23.478907 -44.511789 1.0023464 -26.927278 -379.52296 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 8533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8533 -379.52296 -379.52296 -23.478907 -44.511789 1.0023464 -26.927278 -379.52296 0 8600 -379.52296 -379.52296 -0.42944563 -0.24363191 -0.47186286 -0.57284212 -379.52296 0 8700 -379.52296 -379.52296 0.35244644 0.24454163 0.60013705 0.21266064 -379.52296 0 8751 -379.52296 -379.52296 -0.039334977 -0.036194291 -0.09275841 0.010947771 -379.52296 0 Loop time of 1.85774 on 1 procs for 218 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 = -379.522959249 -379.522962249 -379.522962249 Force two-norm initial, final = 0.0461954 9.1344e-05 Force max component initial, final = 0.0392476 8.17862e-05 Final line search alpha, max atom move = 1 8.17862e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5961 | 1.5961 | 1.5961 | 0.0 | 85.91 Neigh | 0.021293 | 0.021293 | 0.021293 | 0.0 | 1.15 Comm | 0.044243 | 0.044243 | 0.044243 | 0.0 | 2.38 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.03 Other | | 0.1956 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -379.52296 -379.52296 -0.097882239 -0.45342987 0.19467504 -0.034891891 -379.52296 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -379.52296 -379.52296 -0.097882239 -0.45342987 0.19467504 -0.034891891 -379.52296 0 8800 -379.52296 -379.52296 -0.0070694001 0.11597453 -0.025900876 -0.11128185 -379.52296 0 8900 -379.52296 -379.52296 -0.0070535405 -0.010176984 -0.010108172 -0.00087546558 -379.52296 0 9000 -379.52296 -379.52296 3.7397419e-08 2.93061e-06 1.5025348e-06 -4.3209525e-06 -379.52296 0 9005 -379.52296 -379.52296 1.0499839e-05 -2.998041e-07 8.0734728e-06 2.3725848e-05 -379.52296 0 Loop time of 2.12866 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522961172 -379.522961207 -379.522961207 Force two-norm initial, final = 0.00106678 2.22636e-08 Force max component initial, final = 0.000399798 2.09196e-08 Final line search alpha, max atom move = 1 2.09196e-08 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8289 | 1.8289 | 1.8289 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06178 | 0.06178 | 0.06178 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.03 Other | | 0.2373 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9005 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9005 -379.52307 -379.52307 -0.24591016 0.67888289 -0.43052357 -0.9860898 -379.52307 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 9005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9005 -379.52307 -379.52307 -0.24591016 0.67888289 -0.43052357 -0.9860898 -379.52307 0 9100 -379.52307 -379.52307 -0.04711501 -0.041073376 0.013432148 -0.1137038 -379.52307 0 9200 -379.52307 -379.52307 -0.00036318304 0.00040201369 -0.00086235318 -0.00062920963 -379.52307 0 9231 -379.52307 -379.52307 0.0012508276 -0.00091529157 0.0009413544 0.0037264199 -379.52307 0 Loop time of 1.86804 on 1 procs for 226 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523065519 -379.523065557 -379.523065557 Force two-norm initial, final = 0.00149275 3.56365e-06 Force max component initial, final = 0.000869455 3.28566e-06 Final line search alpha, max atom move = 1 3.28566e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5943 | 1.5943 | 1.5943 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 5.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.03 Other | | 0.1639 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -379.523 -379.523 0.14767843 -0.47762773 0.30613985 0.61452318 -379.523 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 9231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -379.523 -379.523 0.14767843 -0.47762773 0.30613985 0.61452318 -379.523 0 9300 -379.523 -379.523 0.02238908 0.023221753 0.052859247 -0.008913759 -379.523 0 9400 -379.523 -379.523 0.00068796219 0.00040553324 0.0006360865 0.0010222668 -379.523 0 9419 -379.523 -379.523 -0.00011106024 4.8181408e-05 0.00010263139 -0.00048399353 -379.523 0 Loop time of 1.57497 on 1 procs for 188 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.523000198 -379.523000208 -379.523000208 Force two-norm initial, final = 0.00089102 4.85897e-07 Force max component initial, final = 0.000541837 4.26747e-07 Final line search alpha, max atom move = 1 4.26747e-07 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3904 | 1.3904 | 1.3904 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096056 | 0.0096056 | 0.0096056 | 0.0 | 0.61 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.03 Other | | 0.1745 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -379.52296 -379.52296 0.099472947 -0.20262527 0.12580037 0.37524374 -379.52296 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 9419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -379.52296 -379.52296 0.099472947 -0.20262527 0.12580037 0.37524374 -379.52296 0 9458 -379.52296 -379.52296 -0.013582036 -0.0049208615 -0.021578916 -0.014246331 -379.52296 0 Loop time of 0.32835 on 1 procs for 39 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522961197 -379.522961206 -379.522961206 Force two-norm initial, final = 0.000625406 3.2446e-05 Force max component initial, final = 0.00033086 1.90266e-05 Final line search alpha, max atom move = 1 1.90266e-05 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28786 | 0.28786 | 0.28786 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Other | | 0.0384 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9458 -379.52295 -379.52295 0.03915567 0.06644133 -0.075374909 0.12640059 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 9458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9458 -379.52295 -379.52295 0.03915567 0.06644133 -0.075374909 0.12640059 -379.52295 0 9500 -379.52295 -379.52295 0.028192812 0.0098000385 -0.017050227 0.091828623 -379.52295 0 9600 -379.52295 -379.52295 4.2627614e-05 0.00022520946 4.6052825e-05 -0.00014337944 -379.52295 0 9603 -379.52295 -379.52295 -0.00043222176 -0.00042539522 -0.00080355558 -6.7714496e-05 -379.52295 0 Loop time of 1.19551 on 1 procs for 145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948544 -379.522948554 -379.522948554 Force two-norm initial, final = 0.000506389 8.54647e-07 Force max component initial, final = 0.000180429 7.08511e-07 Final line search alpha, max atom move = 1 7.08511e-07 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039878 | 0.039878 | 0.039878 | 0.0 | 3.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.03 Other | | 0.08675 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9603 -379.52296 -379.52296 0.005460778 0.34497673 -0.23409888 -0.09449552 -379.52296 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 9603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9603 -379.52296 -379.52296 0.005460778 0.34497673 -0.23409888 -0.09449552 -379.52296 0 9700 -379.52296 -379.52296 -0.00010678015 0.00098382722 0.0005752969 -0.0018794646 -379.52296 0 9800 -379.52296 -379.52296 9.847246e-06 4.0108525e-05 -4.8646734e-05 3.8079947e-05 -379.52296 0 9900 -379.52296 -379.52296 -4.1453517e-06 -5.1127617e-06 -5.1265309e-06 -2.1967624e-06 -379.52296 0 10000 -379.52296 -379.52296 -8.1238442e-08 -2.0682639e-08 -9.9039275e-08 -1.2399341e-07 -379.52296 0 10048 -379.52296 -379.52296 -1.6329468e-09 -1.7628855e-09 -1.8171826e-09 -1.3187723e-09 -379.52296 0 Loop time of 3.691 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 = -379.52296224 -379.52296225 -379.52296225 Force two-norm initial, final = 0.000619557 3.38869e-12 Force max component initial, final = 0.000304173 1.60225e-12 Final line search alpha, max atom move = 1 1.60225e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2674 | 3.2674 | 3.2674 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.3185 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10048 -379.52295 -379.52295 0.0029193899 -0.20701638 0.13912932 0.076645226 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 10048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10048 -379.52295 -379.52295 0.0029193899 -0.20701638 0.13912932 0.076645226 -379.52295 0 10100 -379.52295 -379.52295 0.019659449 0.0082949646 -0.030766069 0.081449452 -379.52295 0 10200 -379.52295 -379.52295 2.2446173e-06 1.0955179e-05 1.4477118e-05 -1.8698445e-05 -379.52295 0 10281 -379.52295 -379.52295 2.3239551e-08 7.0817718e-08 2.5351401e-08 -2.6450465e-08 -379.52295 0 Loop time of 1.94914 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522952106 -379.522952109 -379.522952109 Force two-norm initial, final = 0.000337962 1.00625e-10 Force max component initial, final = 0.00018253 6.24414e-11 Final line search alpha, max atom move = 1 6.24414e-11 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7225 | 1.7225 | 1.7225 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060854 | 0.060854 | 0.060854 | 0.0 | 3.12 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.03 Other | | 0.1652 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10281 -379.52295 -379.52295 -0.0087904688 -0.13850987 0.094256149 0.017882313 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 10281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10281 -379.52295 -379.52295 -0.0087904688 -0.13850987 0.094256149 0.017882313 -379.52295 0 10300 -379.52295 -379.52295 -0.0016631928 0.0058631808 0.0037273382 -0.014580097 -379.52295 0 10312 -379.52295 -379.52295 -0.0017705686 -0.0041858709 0.0036732466 -0.0047990815 -379.52295 0 Loop time of 0.26307 on 1 procs for 31 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 = -379.522948552 -379.522948554 -379.522948554 Force two-norm initial, final = 0.000286092 1.4741e-05 Force max component initial, final = 0.000122127 4.23145e-06 Final line search alpha, max atom move = 1 4.23145e-06 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22405 | 0.22405 | 0.22405 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 6.80 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Other | | 0.02103 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10312 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10312 -379.52295 -379.52295 -0.022271747 -0.074189276 0.053057095 -0.045683059 -379.52295 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 10312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10312 -379.52295 -379.52295 -0.022271747 -0.074189276 0.053057095 -0.045683059 -379.52295 0 10400 -379.52295 -379.52295 0.0049390741 -0.0025479796 0.012136221 0.0052289813 -379.52295 0 10500 -379.52295 -379.52295 0.00036356029 0.00017043257 0.00057302448 0.00034722381 -379.52295 0 10548 -379.52295 -379.52295 8.8060764e-06 2.5150433e-05 7.5615533e-07 5.1164087e-07 -379.52295 0 Loop time of 1.97118 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522951584 -379.522951587 -379.522951587 Force two-norm initial, final = 0.000258228 2.24994e-08 Force max component initial, final = 9.283e-05 2.21756e-08 Final line search alpha, max atom move = 1 2.21756e-08 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093613 | 0.093613 | 0.093613 | 0.0 | 4.75 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.03 Other | | 0.1698 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10548 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10548 -379.52295 -379.52295 0.011726209 0.026446748 -0.019070018 0.027801896 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 10548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10548 -379.52295 -379.52295 0.011726209 0.026446748 -0.019070018 0.027801896 -379.52295 0 10595 -379.52295 -379.52295 -0.0060714226 0.0041616744 -0.0084822577 -0.013893684 -379.52295 0 Loop time of 0.394327 on 1 procs for 47 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 = -379.522949247 -379.522949247 -379.522949247 Force two-norm initial, final = 0.000126955 1.61934e-05 Force max component initial, final = 4.58079e-05 1.22503e-05 Final line search alpha, max atom move = 1 1.22503e-05 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33181 | 0.33181 | 0.33181 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03903 | 0.03903 | 0.03903 | 0.0 | 9.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Other | | 0.02338 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10595 -379.52295 -379.52295 0.0027181822 0.047710234 -0.038771243 -0.00078444487 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 10595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10595 -379.52295 -379.52295 0.0027181822 0.047710234 -0.038771243 -0.00078444487 -379.52295 0 10600 -379.52295 -379.52295 0.12823526 0.10113885 0.18322734 0.1003396 -379.52295 0 10700 -379.52295 -379.52295 -0.00013045632 -0.00010162952 -0.00015966672 -0.00013007272 -379.52295 0 10731 -379.52295 -379.52295 -3.2945205e-05 -4.7721589e-05 -6.1700229e-06 -4.4944003e-05 -379.52295 0 Loop time of 1.16137 on 1 procs for 136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948554 -379.522948554 -379.522948554 Force two-norm initial, final = 0.000134222 1.12614e-07 Force max component initial, final = 4.77873e-05 4.20771e-08 Final line search alpha, max atom move = 1 4.20771e-08 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070269 | 0.0070269 | 0.0070269 | 0.0 | 0.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.03 Other | | 0.07342 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10731 -379.52295 -379.52295 0.0058288215 0.060628456 -0.041513918 -0.0016280731 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 10731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10731 -379.52295 -379.52295 0.0058288215 0.060628456 -0.041513918 -0.0016280731 -379.52295 0 10800 -379.52295 -379.52295 0.00016625471 -0.00031868452 0.00083333071 -1.5882062e-05 -379.52295 0 10900 -379.52295 -379.52295 2.8760073e-09 3.746926e-09 1.1925066e-07 -1.1436957e-07 -379.52295 0 11000 -379.52295 -379.52295 -6.8796804e-08 -1.2205979e-07 -2.4505984e-08 -5.9824633e-08 -379.52295 0 11019 -379.52295 -379.52295 -1.6964608e-08 -1.4483994e-08 -1.4365508e-08 -2.2044324e-08 -379.52295 0 Loop time of 2.37898 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522949508 -379.522949508 -379.522949508 Force two-norm initial, final = 0.000138119 2.98601e-11 Force max component initial, final = 5.34573e-05 1.94369e-11 Final line search alpha, max atom move = 1 1.94369e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0886 | 2.0886 | 2.0886 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063484 | 0.063484 | 0.063484 | 0.0 | 2.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.03 Other | | 0.2262 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11019 -379.52295 -379.52295 -0.0025642613 -0.032482815 0.02215894 0.0026310906 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11019 -379.52295 -379.52295 -0.0025642613 -0.032482815 0.02215894 0.0026310906 -379.52295 0 11095 -379.52295 -379.52295 -2.3812455e-05 -0.00019046495 -0.00010705613 0.00022608372 -379.52295 0 Loop time of 0.636573 on 1 procs for 76 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948825 -379.522948825 -379.522948825 Force two-norm initial, final = 7.02454e-05 2.80197e-07 Force max component initial, final = 2.86407e-05 1.99343e-07 Final line search alpha, max atom move = 1 1.99343e-07 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50714 | 0.50714 | 0.50714 | 0.0 | 79.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036518 | 0.036518 | 0.036518 | 0.0 | 5.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Other | | 0.09275 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11095 -379.52295 -379.52295 -0.0033199839 -0.028391496 0.019247292 -0.00081574759 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11095 -379.52295 -379.52295 -0.0033199839 -0.028391496 0.019247292 -0.00081574759 -379.52295 0 11100 -379.52295 -379.52295 -0.011738975 -0.023666109 -0.0019713219 -0.0095794955 -379.52295 0 11200 -379.52295 -379.52295 1.716876e-06 -2.9736357e-05 -3.8659633e-05 7.3546618e-05 -379.52295 0 11286 -379.52295 -379.52295 4.3152084e-08 6.6097644e-08 5.9133977e-08 4.2246301e-09 -379.52295 0 Loop time of 1.6203 on 1 procs for 191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948554 -379.522948554 -379.522948554 Force two-norm initial, final = 6.80145e-05 7.89129e-11 Force max component initial, final = 2.50333e-05 5.82796e-11 Final line search alpha, max atom move = 1 5.82796e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058965 | 0.058965 | 0.058965 | 0.0 | 3.64 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.03 Other | | 0.1553 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11286 -379.52295 -379.52295 -0.004028072 -0.023919159 0.016549787 -0.0047148436 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11286 -379.52295 -379.52295 -0.004028072 -0.023919159 0.016549787 -0.0047148436 -379.52295 0 11300 -379.52295 -379.52295 0.0033938018 0.001793665 0.0019297517 0.0064579887 -379.52295 0 11400 -379.52295 -379.52295 2.1018111e-07 -4.3020586e-06 4.2850361e-06 6.4756586e-07 -379.52295 0 11479 -379.52295 -379.52295 5.9888042e-08 5.1347889e-08 7.6744708e-08 5.1571528e-08 -379.52295 0 Loop time of 1.62095 on 1 procs for 193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948695 -379.522948695 -379.522948695 Force two-norm initial, final = 6.61196e-05 1.14892e-10 Force max component initial, final = 2.38773e-05 6.76673e-11 Final line search alpha, max atom move = 1 6.76673e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 86.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 2.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.03 Other | | 0.1756 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11479 -379.52295 -379.52295 0.0021057792 0.011423486 -0.0079235195 0.0028173706 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11479 -379.52295 -379.52295 0.0021057792 0.011423486 -0.0079235195 0.0028173706 -379.52295 0 11500 -379.52295 -379.52295 2.5810377e-05 0.00066371779 -0.00075076806 0.0001644814 -379.52295 0 11600 -379.52295 -379.52295 3.1707752e-07 6.5347428e-07 -7.8279407e-08 3.7603768e-07 -379.52295 0 11700 -379.52295 -379.52295 6.2312509e-08 -4.3639788e-08 1.6447915e-07 6.609816e-08 -379.52295 0 11777 -379.52295 -379.52295 -5.8187015e-09 -7.9218234e-09 -1.1180638e-08 1.6463565e-09 -379.52295 0 Loop time of 2.48199 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948573 -379.522948573 -379.522948573 Force two-norm initial, final = 3.28611e-05 1.31076e-11 Force max component initial, final = 1.18899e-05 9.85819e-12 Final line search alpha, max atom move = 1 9.85819e-12 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1566 | 2.1566 | 2.1566 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048002 | 0.048002 | 0.048002 | 0.0 | 1.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.03 Other | | 0.2766 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11777 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11777 -379.52295 -379.52295 0.0019227258 0.012493881 -0.008624763 0.0018990594 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11777 -379.52295 -379.52295 0.0019227258 0.012493881 -0.008624763 0.0018990594 -379.52295 0 11800 -379.52295 -379.52295 -0.0010502853 -0.010004868 0.0094312027 -0.0025771902 -379.52295 0 11862 -379.52295 -379.52295 -2.1178303e-06 4.0518079e-06 4.4092211e-06 -1.481452e-05 -379.52295 0 Loop time of 0.716299 on 1 procs for 85 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 = -379.522948554 -379.522948554 -379.522948554 Force two-norm initial, final = 3.32715e-05 2.26437e-08 Force max component initial, final = 1.19872e-05 1.30623e-08 Final line search alpha, max atom move = 1 1.30623e-08 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68264 | 0.68264 | 0.68264 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043619 | 0.0043619 | 0.0043619 | 0.0 | 0.61 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Other | | 0.02907 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11862 -379.52295 -379.52295 0.0017376281 0.013568391 -0.0093214965 0.00096599 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11862 -379.52295 -379.52295 0.0017376281 0.013568391 -0.0093214965 0.00096599 -379.52295 0 11900 -379.52295 -379.52295 1.4422702e-05 0.00033411361 -1.8696049e-05 -0.00027214945 -379.52295 0 11945 -379.52295 -379.52295 -5.0600982e-06 -5.544646e-07 -5.9889792e-06 -8.6368508e-06 -379.52295 0 Loop time of 0.68011 on 1 procs for 83 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948638 -379.522948638 -379.522948638 Force two-norm initial, final = 3.37354e-05 1.32193e-08 Force max component initial, final = 1.20845e-05 7.61528e-09 Final line search alpha, max atom move = 1 7.61528e-09 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59403 | 0.59403 | 0.59403 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Other | | 0.06526 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11945 -379.52295 -379.52295 -0.00085201804 -0.0069167683 0.0047447804 -0.00038406625 -379.52295 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 11945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11945 -379.52295 -379.52295 -0.00085201804 -0.0069167683 0.0047447804 -0.00038406625 -379.52295 0 12000 -379.52295 -379.52295 3.1684632e-06 6.7228104e-06 1.3657509e-06 1.4168281e-06 -379.52295 0 12100 -379.52295 -379.52295 -3.7578152e-08 3.4146608e-08 -1.2382123e-07 -2.3059831e-08 -379.52295 0 12141 -379.52295 -379.52295 -2.9211268e-09 -3.6867698e-09 -3.5692669e-09 -1.5073437e-09 -379.52295 0 Loop time of 1.64182 on 1 procs for 196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948583 -379.522948583 -379.522948583 Force two-norm initial, final = 1.69272e-05 5.65679e-12 Force max component initial, final = 6.09865e-06 3.2507e-12 Final line search alpha, max atom move = 1 3.2507e-12 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042666 | 0.042666 | 0.042666 | 0.0 | 2.60 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.03 Other | | 0.1599 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12141 -379.52295 -379.52295 -0.00089270709 -0.0066486054 0.0045754777 -0.00060499353 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 12141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12141 -379.52295 -379.52295 -0.00089270709 -0.0066486054 0.0045754777 -0.00060499353 -379.52295 0 12200 -379.52295 -379.52295 -1.6554673e-06 -7.0669963e-05 -6.9288287e-05 0.00013499185 -379.52295 0 12300 -379.52295 -379.52295 -9.4878676e-08 -2.1967084e-08 -2.0195121e-08 -2.4247382e-07 -379.52295 0 12400 -379.52295 -379.52295 -8.7889016e-09 -7.859381e-09 -6.6619196e-09 -1.1845404e-08 -379.52295 0 12414 -379.52295 -379.52295 -6.2282613e-09 -1.1914444e-08 -2.1199074e-10 -6.5583491e-09 -379.52295 0 Loop time of 2.29498 on 1 procs for 273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948554 -379.522948554 -379.522948554 Force two-norm initial, final = 1.68077e-05 1.21554e-11 Force max component initial, final = 6.0301e-06 1.05052e-11 Final line search alpha, max atom move = 1 1.05052e-11 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095663 | 0.095663 | 0.095663 | 0.0 | 4.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.016922 | 0.016922 | 0.016922 | 0.0 | 0.74 Other | | 0.2044 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12414 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12414 -379.52295 -379.52295 -0.00093845662 -0.0063810008 0.0044001927 -0.00083456175 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 12414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12414 -379.52295 -379.52295 -0.00093845662 -0.0063810008 0.0044001927 -0.00083456175 -379.52295 0 12449 -379.52295 -379.52295 9.0689887e-06 0.00032031747 0.00041177842 -0.00070488892 -379.52295 0 Loop time of 0.30625 on 1 procs for 35 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 = -379.522948551 -379.522948551 -379.522948551 Force two-norm initial, final = 1.66915e-05 8.55973e-07 Force max component initial, final = 6.00579e-06 6.21515e-07 Final line search alpha, max atom move = 1 6.21515e-07 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26644 | 0.26644 | 0.26644 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Other | | 0.03788 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12449 -379.52295 -379.52295 -0.00097512715 -0.0057930653 0.0046366872 -0.0017690033 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 12449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12449 -379.52295 -379.52295 -0.00097512715 -0.0057930653 0.0046366872 -0.0017690033 -379.52295 0 12500 -379.52295 -379.52295 -5.1884423e-05 -5.052604e-05 -5.3080238e-05 -5.2046992e-05 -379.52295 0 12568 -379.52295 -379.52295 -1.5663053e-07 -9.8379239e-07 4.5632532e-06 -4.0493524e-06 -379.52295 0 Loop time of 1.02513 on 1 procs for 119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948573 -379.522948573 -379.522948573 Force two-norm initial, final = 1.66497e-05 5.67409e-09 Force max component initial, final = 5.98921e-06 4.02351e-09 Final line search alpha, max atom move = 1 4.02351e-09 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89887 | 0.89887 | 0.89887 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059061 | 0.059061 | 0.059061 | 0.0 | 5.76 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.03 Other | | 0.06688 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12568 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12568 -379.52295 -379.52295 0.00049767081 0.003022193 -0.0020859345 0.00055675392 -379.52295 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 12568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12568 -379.52295 -379.52295 0.00049767081 0.003022193 -0.0020859345 0.00055675392 -379.52295 0 12600 -379.52295 -379.52295 6.0853407e-05 0.00058236801 -0.0002182261 -0.00018158168 -379.52295 0 12700 -379.52295 -379.52295 -2.642257e-08 -1.923713e-08 -2.8439265e-08 -3.1591315e-08 -379.52295 0 12754 -379.52295 -379.52295 -1.4243233e-08 3.9135064e-09 7.6837721e-09 -5.4326978e-08 -379.52295 0 Loop time of 1.53952 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948559 -379.522948559 -379.522948559 Force two-norm initial, final = 8.27645e-06 4.88579e-11 Force max component initial, final = 2.98765e-06 4.79012e-11 Final line search alpha, max atom move = 1 4.79012e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4041 | 1.4041 | 1.4041 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 2.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.03 Other | | 0.09286 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12754 -379.52295 -379.52295 0.00048637646 0.0030900841 -0.0021343124 0.00050335773 -379.52295 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: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 12754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12754 -379.52295 -379.52295 0.00048637646 0.0030900841 -0.0021343124 0.00050335773 -379.52295 0 12800 -379.52295 -379.52295 2.7530078e-06 -5.3162085e-05 6.3903367e-05 -2.4822594e-06 -379.52295 0 12900 -379.52295 -379.52295 6.126813e-08 5.4311124e-08 9.5038291e-08 3.4454975e-08 -379.52295 0 13000 -379.52295 -379.52295 2.7764363e-09 1.5697463e-08 5.0890172e-09 -1.2457171e-08 -379.52295 0 13030 -379.52295 -379.52295 -4.0572263e-09 -5.0843032e-09 -4.3651874e-09 -2.7221883e-09 -379.52295 0 Loop time of 2.29812 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948551 -379.522948551 -379.522948551 Force two-norm initial, final = 8.30433e-06 7.12397e-12 Force max component initial, final = 2.99377e-06 4.48293e-12 Final line search alpha, max atom move = 1 4.48293e-12 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0265 | 2.0265 | 2.0265 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046586 | 0.046586 | 0.046586 | 0.0 | 2.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.03 Other | | 0.2243 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.386 | 3.386 | 3.386 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13030 -379.52295 -379.52295 0.00047495011 0.0031569782 -0.0021781465 0.00044601865 -379.52295 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 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 : 13030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13030 -379.52295 -379.52295 0.00047495011 0.0031569782 -0.0021781465 0.00044601865 -379.52295 0 13100 -379.52295 -379.52295 1.648892e-07 -1.2327213e-06 7.0786006e-07 1.0195289e-06 -379.52295 0 13180 -379.52295 -379.52295 -1.9216411e-09 5.3590669e-10 -5.0700669e-09 -1.2307631e-09 -379.52295 0 Loop time of 1.24918 on 1 procs for 150 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522948549 -379.522948549 -379.522948549 Force two-norm initial, final = 8.33171e-06 6.98094e-12 Force max component initial, final = 2.99985e-06 4.47038e-12 Final line search alpha, max atom move = 1 4.47038e-12 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056554 | 0.056554 | 0.056554 | 0.0 | 4.53 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.03 Other | | 0.108 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25276 ave 25276 max 25276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25276 Ave neighs/atom = 217.897 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:06 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 ***********************************************************